Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124649/Gau-4679.inp" -scrdir="/scratch/webmo-13362/124649/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4680. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 27-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- 4. 4-tBu-cyclohexanone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 C 2 B13 1 A12 6 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 C 14 B18 2 A17 1 D16 0 H 19 B19 14 A18 2 D17 0 H 19 B20 14 A19 2 D18 0 H 19 B21 14 A20 2 D19 0 C 14 B22 2 A21 1 D20 0 H 23 B23 14 A22 2 D21 0 H 23 B24 14 A23 2 D22 0 H 23 B25 14 A24 2 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.53316 B2 1.5332 B3 1.53661 B4 1.51074 B5 1.53637 B6 1.09727 B7 1.09167 B8 1.22158 B9 1.09732 B10 1.09168 B11 1.09182 B12 1.09625 B13 1.55105 B14 1.53319 B15 1.09185 B16 1.09511 B17 1.09388 B18 1.53316 B19 1.09188 B20 1.09385 B21 1.09519 B22 1.53142 B23 1.09293 B24 1.09435 B25 1.09308 B26 1.10273 B27 1.09194 B28 1.09616 A1 108.54867 A2 111.69206 A3 110.58182 A4 111.70275 A5 108.91923 A6 111.96854 A7 122.85516 A8 108.00686 A9 108.96439 A10 108.58089 A11 108.73523 A12 113.77537 A13 109.57961 A14 112.21529 A15 110.9353 A16 110.01173 A17 109.67461 A18 112.16618 A19 109.99272 A20 110.97858 A21 112.28603 A22 111.80678 A23 109.7295 A24 111.80458 A25 107.26218 A26 111.2288 A27 109.37634 D1 -58.25917 D2 55.12545 D3 58.51474 D4 63.01667 D5 -177.09869 D6 -125.42246 D7 66.61417 D8 -175.84866 D9 178.08235 D10 -65.75949 D11 -173.53874 D12 59.91276 D13 -67.62823 D14 53.62474 D15 172.88962 D16 177.76246 D17 68.97693 D18 -171.56949 D19 -52.2826 D20 -61.13342 D21 61.69021 D22 -179.14698 D23 -59.98156 D24 -56.95664 D25 -179.84092 D26 -61.81117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 estimate D2E/DX2 ! ! R2 R(1,6) 1.5364 estimate D2E/DX2 ! ! R3 R(1,28) 1.0919 estimate D2E/DX2 ! ! R4 R(1,29) 1.0962 estimate D2E/DX2 ! ! R5 R(2,3) 1.5332 estimate D2E/DX2 ! ! R6 R(2,14) 1.551 estimate D2E/DX2 ! ! R7 R(2,27) 1.1027 estimate D2E/DX2 ! ! R8 R(3,4) 1.5366 estimate D2E/DX2 ! ! R9 R(3,12) 1.0918 estimate D2E/DX2 ! ! R10 R(3,13) 1.0962 estimate D2E/DX2 ! ! R11 R(4,5) 1.5107 estimate D2E/DX2 ! ! R12 R(4,10) 1.0973 estimate D2E/DX2 ! ! R13 R(4,11) 1.0917 estimate D2E/DX2 ! ! R14 R(5,6) 1.5107 estimate D2E/DX2 ! ! R15 R(5,9) 1.2216 estimate D2E/DX2 ! ! R16 R(6,7) 1.0973 estimate D2E/DX2 ! ! R17 R(6,8) 1.0917 estimate D2E/DX2 ! ! R18 R(14,15) 1.5332 estimate D2E/DX2 ! ! R19 R(14,19) 1.5332 estimate D2E/DX2 ! ! R20 R(14,23) 1.5314 estimate D2E/DX2 ! ! R21 R(15,16) 1.0918 estimate D2E/DX2 ! ! R22 R(15,17) 1.0951 estimate D2E/DX2 ! ! R23 R(15,18) 1.0939 estimate D2E/DX2 ! ! R24 R(19,20) 1.0919 estimate D2E/DX2 ! ! R25 R(19,21) 1.0938 estimate D2E/DX2 ! ! R26 R(19,22) 1.0952 estimate D2E/DX2 ! ! R27 R(23,24) 1.0929 estimate D2E/DX2 ! ! R28 R(23,25) 1.0944 estimate D2E/DX2 ! ! R29 R(23,26) 1.0931 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.7027 estimate D2E/DX2 ! ! A2 A(2,1,28) 111.2288 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.3763 estimate D2E/DX2 ! ! A4 A(6,1,28) 108.6919 estimate D2E/DX2 ! ! A5 A(6,1,29) 108.655 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.0435 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.5487 estimate D2E/DX2 ! ! A8 A(1,2,14) 113.7754 estimate D2E/DX2 ! ! A9 A(1,2,27) 107.2622 estimate D2E/DX2 ! ! A10 A(3,2,14) 113.9074 estimate D2E/DX2 ! ! A11 A(3,2,27) 107.155 estimate D2E/DX2 ! ! A12 A(14,2,27) 105.7491 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6921 estimate D2E/DX2 ! ! A14 A(2,3,12) 111.1837 estimate D2E/DX2 ! ! A15 A(2,3,13) 109.4493 estimate D2E/DX2 ! ! A16 A(4,3,12) 108.5809 estimate D2E/DX2 ! ! A17 A(4,3,13) 108.7352 estimate D2E/DX2 ! ! A18 A(12,3,13) 107.0606 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.5818 estimate D2E/DX2 ! ! A20 A(3,4,10) 108.8521 estimate D2E/DX2 ! ! A21 A(3,4,11) 111.9489 estimate D2E/DX2 ! ! A22 A(5,4,10) 108.0069 estimate D2E/DX2 ! ! A23 A(5,4,11) 108.9644 estimate D2E/DX2 ! ! A24 A(10,4,11) 108.3821 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.2594 estimate D2E/DX2 ! ! A26 A(4,5,9) 122.8523 estimate D2E/DX2 ! ! A27 A(6,5,9) 122.8552 estimate D2E/DX2 ! ! A28 A(1,6,5) 110.3948 estimate D2E/DX2 ! ! A29 A(1,6,7) 108.9192 estimate D2E/DX2 ! ! A30 A(1,6,8) 111.9685 estimate D2E/DX2 ! ! A31 A(5,6,7) 108.0883 estimate D2E/DX2 ! ! A32 A(5,6,8) 108.9619 estimate D2E/DX2 ! ! A33 A(7,6,8) 108.4102 estimate D2E/DX2 ! ! A34 A(2,14,15) 109.5796 estimate D2E/DX2 ! ! A35 A(2,14,19) 109.6746 estimate D2E/DX2 ! ! A36 A(2,14,23) 112.286 estimate D2E/DX2 ! ! A37 A(15,14,19) 107.5549 estimate D2E/DX2 ! ! A38 A(15,14,23) 108.8157 estimate D2E/DX2 ! ! A39 A(19,14,23) 108.8094 estimate D2E/DX2 ! ! A40 A(14,15,16) 112.2153 estimate D2E/DX2 ! ! A41 A(14,15,17) 110.9353 estimate D2E/DX2 ! ! A42 A(14,15,18) 110.0117 estimate D2E/DX2 ! ! A43 A(16,15,17) 108.2704 estimate D2E/DX2 ! ! A44 A(16,15,18) 107.381 estimate D2E/DX2 ! ! A45 A(17,15,18) 107.8624 estimate D2E/DX2 ! ! A46 A(14,19,20) 112.1662 estimate D2E/DX2 ! ! A47 A(14,19,21) 109.9927 estimate D2E/DX2 ! ! A48 A(14,19,22) 110.9786 estimate D2E/DX2 ! ! A49 A(20,19,21) 107.3938 estimate D2E/DX2 ! ! A50 A(20,19,22) 108.2782 estimate D2E/DX2 ! ! A51 A(21,19,22) 107.8679 estimate D2E/DX2 ! ! A52 A(14,23,24) 111.8068 estimate D2E/DX2 ! ! A53 A(14,23,25) 109.7295 estimate D2E/DX2 ! ! A54 A(14,23,26) 111.8046 estimate D2E/DX2 ! ! A55 A(24,23,25) 107.4853 estimate D2E/DX2 ! ! A56 A(24,23,26) 108.338 estimate D2E/DX2 ! ! A57 A(25,23,26) 107.4885 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 58.5147 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -173.5387 estimate D2E/DX2 ! ! D3 D(6,1,2,27) -56.9566 estimate D2E/DX2 ! ! D4 D(28,1,2,3) -179.8409 estimate D2E/DX2 ! ! D5 D(28,1,2,14) -51.8944 estimate D2E/DX2 ! ! D6 D(28,1,2,27) 64.6877 estimate D2E/DX2 ! ! D7 D(29,1,2,3) -61.8112 estimate D2E/DX2 ! ! D8 D(29,1,2,14) 66.1354 estimate D2E/DX2 ! ! D9 D(29,1,2,27) -177.2826 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -55.5119 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 63.0167 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -177.0987 estimate D2E/DX2 ! ! D13 D(28,1,6,5) -178.6099 estimate D2E/DX2 ! ! D14 D(28,1,6,7) -60.0813 estimate D2E/DX2 ! ! D15 D(28,1,6,8) 59.8033 estimate D2E/DX2 ! ! D16 D(29,1,6,5) 65.2354 estimate D2E/DX2 ! ! D17 D(29,1,6,7) -176.236 estimate D2E/DX2 ! ! D18 D(29,1,6,8) -56.3514 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -58.2592 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -179.7217 estimate D2E/DX2 ! ! D21 D(1,2,3,13) 62.2091 estimate D2E/DX2 ! ! D22 D(14,2,3,4) 173.8692 estimate D2E/DX2 ! ! D23 D(14,2,3,12) 52.4067 estimate D2E/DX2 ! ! D24 D(14,2,3,13) -65.6625 estimate D2E/DX2 ! ! D25 D(27,2,3,4) 57.2818 estimate D2E/DX2 ! ! D26 D(27,2,3,12) -64.1808 estimate D2E/DX2 ! ! D27 D(27,2,3,13) 177.7501 estimate D2E/DX2 ! ! D28 D(1,2,14,15) 59.9128 estimate D2E/DX2 ! ! D29 D(1,2,14,19) 177.7625 estimate D2E/DX2 ! ! D30 D(1,2,14,23) -61.1334 estimate D2E/DX2 ! ! D31 D(3,2,14,15) -174.951 estimate D2E/DX2 ! ! D32 D(3,2,14,19) -57.1013 estimate D2E/DX2 ! ! D33 D(3,2,14,23) 64.0028 estimate D2E/DX2 ! ! D34 D(27,2,14,15) -57.5485 estimate D2E/DX2 ! ! D35 D(27,2,14,19) 60.3012 estimate D2E/DX2 ! ! D36 D(27,2,14,23) -178.5947 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 55.1254 estimate D2E/DX2 ! ! D38 D(2,3,4,10) -63.3735 estimate D2E/DX2 ! ! D39 D(2,3,4,11) 176.8336 estimate D2E/DX2 ! ! D40 D(12,3,4,5) 178.0823 estimate D2E/DX2 ! ! D41 D(12,3,4,10) 59.5834 estimate D2E/DX2 ! ! D42 D(12,3,4,11) -60.2095 estimate D2E/DX2 ! ! D43 D(13,3,4,5) -65.7595 estimate D2E/DX2 ! ! D44 D(13,3,4,10) 175.7416 estimate D2E/DX2 ! ! D45 D(13,3,4,11) 55.9487 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -52.398 estimate D2E/DX2 ! ! D47 D(3,4,5,9) 125.5601 estimate D2E/DX2 ! ! D48 D(10,4,5,6) 66.6142 estimate D2E/DX2 ! ! D49 D(10,4,5,9) -115.4277 estimate D2E/DX2 ! ! D50 D(11,4,5,6) -175.8487 estimate D2E/DX2 ! ! D51 D(11,4,5,9) 2.1095 estimate D2E/DX2 ! ! D52 D(4,5,6,1) 52.5356 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -66.4991 estimate D2E/DX2 ! ! D54 D(4,5,6,8) 175.8861 estimate D2E/DX2 ! ! D55 D(9,5,6,1) -125.4225 estimate D2E/DX2 ! ! D56 D(9,5,6,7) 115.5428 estimate D2E/DX2 ! ! D57 D(9,5,6,8) -2.072 estimate D2E/DX2 ! ! D58 D(2,14,15,16) -67.6282 estimate D2E/DX2 ! ! D59 D(2,14,15,17) 53.6247 estimate D2E/DX2 ! ! D60 D(2,14,15,18) 172.8896 estimate D2E/DX2 ! ! D61 D(19,14,15,16) 173.2074 estimate D2E/DX2 ! ! D62 D(19,14,15,17) -65.5396 estimate D2E/DX2 ! ! D63 D(19,14,15,18) 53.7252 estimate D2E/DX2 ! ! D64 D(23,14,15,16) 55.4936 estimate D2E/DX2 ! ! D65 D(23,14,15,17) 176.7466 estimate D2E/DX2 ! ! D66 D(23,14,15,18) -63.9885 estimate D2E/DX2 ! ! D67 D(2,14,19,20) 68.9769 estimate D2E/DX2 ! ! D68 D(2,14,19,21) -171.5695 estimate D2E/DX2 ! ! D69 D(2,14,19,22) -52.2826 estimate D2E/DX2 ! ! D70 D(15,14,19,20) -171.9195 estimate D2E/DX2 ! ! D71 D(15,14,19,21) -52.4659 estimate D2E/DX2 ! ! D72 D(15,14,19,22) 66.821 estimate D2E/DX2 ! ! D73 D(23,14,19,20) -54.2017 estimate D2E/DX2 ! ! D74 D(23,14,19,21) 65.2519 estimate D2E/DX2 ! ! D75 D(23,14,19,22) -175.4612 estimate D2E/DX2 ! ! D76 D(2,14,23,24) 61.6902 estimate D2E/DX2 ! ! D77 D(2,14,23,25) -179.147 estimate D2E/DX2 ! ! D78 D(2,14,23,26) -59.9816 estimate D2E/DX2 ! ! D79 D(15,14,23,24) -59.794 estimate D2E/DX2 ! ! D80 D(15,14,23,25) 59.3688 estimate D2E/DX2 ! ! D81 D(15,14,23,26) 178.5342 estimate D2E/DX2 ! ! D82 D(19,14,23,24) -176.71 estimate D2E/DX2 ! ! D83 D(19,14,23,25) -57.5472 estimate D2E/DX2 ! ! D84 D(19,14,23,26) 61.6182 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 174 maximum allowed number of steps= 174. 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 1.533159 3 6 0 1.453552 0.000000 2.020884 4 6 0 2.230952 -1.214251 1.489444 5 6 0 2.151187 -1.277711 -0.017850 6 6 0 0.745536 -1.217307 -0.568137 7 1 0 0.220327 -2.130817 -0.262115 8 1 0 0.792131 -1.195271 -1.658589 9 8 0 3.140664 -1.333479 -0.732057 10 1 0 1.777996 -2.129108 1.891922 11 1 0 3.280592 -1.189476 1.788438 12 1 0 1.503750 -0.004944 3.111538 13 1 0 1.952925 0.914462 1.680081 14 6 0 -0.872834 1.119328 2.158466 15 6 0 -2.327152 0.951746 1.702890 16 1 0 -2.449722 1.142263 0.634800 17 1 0 -2.689583 -0.059639 1.915035 18 1 0 -2.970307 1.657475 2.236615 19 6 0 -0.850136 0.998561 3.686689 20 1 0 0.127568 1.246130 4.105020 21 1 0 -1.577875 1.686304 4.127041 22 1 0 -1.112387 -0.016400 4.003741 23 6 0 -0.390647 2.519022 1.766559 24 1 0 -0.442110 2.678564 0.686563 25 1 0 -1.024485 3.274444 2.241105 26 1 0 0.636813 2.700537 2.092438 27 1 0 -0.452878 -0.950701 1.860388 28 1 0 -1.017840 0.002826 -0.395384 29 1 0 0.488477 0.911432 -0.363676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533159 0.000000 3 C 2.489334 1.533196 0.000000 4 C 2.944486 2.540367 1.536615 0.000000 5 C 2.502093 2.943769 2.505130 1.510736 0.000000 6 C 1.536372 2.540296 2.947228 2.537737 1.510735 7 H 2.158155 2.794984 3.357575 2.819692 2.125012 8 H 2.192501 3.499057 3.924879 3.461312 2.132101 9 O 3.489677 4.095503 3.493308 2.403509 1.221584 10 H 3.357640 2.796978 2.157544 1.097325 2.124001 11 H 3.921179 3.498900 2.192478 1.091675 2.132139 12 H 3.455858 2.180039 1.091820 2.149985 3.439793 13 H 2.733648 2.161422 1.096248 2.155240 2.779910 14 C 2.583353 1.551046 2.585323 3.940390 4.430220 15 C 3.036658 2.519973 3.911606 5.051080 5.290269 16 H 2.776486 2.848324 4.296690 5.309641 5.239331 17 H 3.302237 2.717212 4.144916 5.072073 5.352830 18 H 4.070920 3.473441 4.729090 5.988169 6.318831 19 C 3.912995 2.521417 3.013139 4.383780 5.283271 20 H 4.291888 2.860696 2.766713 4.161603 5.240502 21 H 4.729247 3.472972 4.058210 5.466014 6.314381 22 H 4.155432 2.709511 3.242844 4.351374 5.330574 23 C 3.101420 2.559796 3.132287 4.570219 4.905121 24 H 2.800275 2.843747 3.542408 4.789979 4.782625 25 H 4.098061 3.503247 4.112317 5.595646 5.992486 26 H 3.475158 2.830410 2.822248 4.269713 4.751115 27 H 2.137750 1.102728 2.136368 2.722132 3.227362 28 H 1.091941 2.180662 3.456319 3.948228 3.438755 29 H 1.096165 2.160394 2.729140 3.314936 2.770658 6 7 8 9 10 6 C 0.000000 7 H 1.097267 0.000000 8 H 1.091670 1.775485 0.000000 9 O 2.403540 3.063488 2.528473 0.000000 10 H 2.819441 2.658235 3.801331 3.061888 0.000000 11 H 3.461319 3.802119 4.251408 2.528480 1.775221 12 H 3.947749 4.189039 4.967635 4.383801 2.464700 13 H 3.325163 4.005964 4.116447 3.504622 3.055944 14 C 3.938699 4.197340 4.764388 5.520829 4.201224 15 C 4.393605 4.455681 5.063512 6.406890 5.136111 16 H 4.150217 4.318180 4.607962 6.264983 5.491432 17 H 4.393902 4.182982 5.116911 6.528518 4.923668 18 H 5.471608 5.547518 6.121006 7.423125 6.083043 19 C 5.055668 5.150917 6.006824 6.394545 4.462127 20 H 5.318722 5.521254 6.294544 6.255434 4.360499 21 H 5.989482 6.088402 6.884325 7.415830 5.551126 22 H 5.078989 4.944130 6.089246 6.500071 4.156637 23 C 4.549931 5.109777 5.189083 5.792669 5.130677 24 H 4.261759 4.946612 4.693580 5.562846 5.430975 25 H 5.585753 6.085435 6.203714 6.886300 6.097066 26 H 4.737085 5.390674 5.410328 5.524521 4.966687 27 H 2.721214 2.520099 3.740730 4.447565 2.523181 28 H 2.151293 2.470476 2.511397 4.380892 4.194475 29 H 2.153929 3.055732 2.491426 3.494199 3.999434 11 12 13 14 15 11 H 0.000000 12 H 2.512145 0.000000 13 H 2.490179 1.759583 0.000000 14 C 4.766387 2.796513 2.873280 0.000000 15 C 6.003244 4.192297 4.280300 1.533191 0.000000 16 H 6.293201 4.804191 4.530763 2.192866 1.091850 17 H 6.077462 4.361038 4.749416 2.179403 1.095107 18 H 6.883293 4.852454 5.009991 2.166818 1.093876 19 C 5.045173 2.622708 3.448289 1.533155 2.473707 20 H 4.608719 2.108571 3.053238 2.192249 3.447106 21 H 6.110963 3.658959 4.364619 2.166526 2.641496 22 H 5.057859 2.764115 3.957529 2.179978 2.776126 23 C 5.218374 3.430469 2.841553 1.531417 2.492080 24 H 5.480363 4.107079 3.136134 2.187062 2.751037 25 H 6.218133 4.231314 3.840474 2.162025 2.716900 26 H 4.713192 3.018240 2.256602 2.187147 3.463395 27 H 3.741789 2.507634 3.049464 2.133128 2.675259 28 H 4.966606 4.319373 3.736855 2.791013 2.649057 29 H 4.103817 3.734654 2.514272 2.873602 3.492862 16 17 18 19 20 16 H 0.000000 17 H 1.772315 0.000000 18 H 1.761324 1.769378 0.000000 19 C 3.448673 2.764436 2.651793 0.000000 20 H 4.323845 3.799659 3.641012 1.091877 0.000000 21 H 3.640308 3.029387 2.348065 1.093849 1.761469 22 H 3.805355 2.617654 3.062100 1.095191 1.772492 23 C 2.723258 3.457838 2.760047 2.491953 2.712416 24 H 2.528519 3.749404 3.136409 3.462608 3.749967 25 H 3.026171 3.740986 2.529986 2.701806 2.985877 26 H 3.752282 4.326077 3.757669 2.765750 2.534781 27 H 3.141647 2.408283 3.644389 2.700520 3.193957 28 H 2.099972 2.852483 3.671159 4.205108 4.807432 29 H 3.111792 4.029338 4.391045 4.266724 4.495723 21 22 23 24 25 21 H 0.000000 22 H 1.769487 0.000000 23 C 2.770344 3.457493 0.000000 24 H 3.756519 4.326173 1.092929 0.000000 25 H 2.526892 3.734202 1.094352 1.763756 0.000000 26 H 3.173818 3.754267 1.093077 1.772299 1.763911 27 H 3.654741 2.429369 3.471549 3.814387 4.280600 28 H 4.857991 4.400183 3.376183 2.943068 4.201738 29 H 5.003677 4.743203 2.809824 2.256491 3.828546 26 27 28 29 26 H 0.000000 27 H 3.817435 0.000000 28 H 4.025516 2.513345 0.000000 29 H 3.042268 3.049614 1.759420 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389770 -1.242634 0.117150 2 6 0 0.371196 0.001608 -0.355469 3 6 0 -0.389254 1.246700 0.115860 4 6 0 -1.829373 1.269222 -0.419617 5 6 0 -2.555943 -0.000655 -0.043010 6 6 0 -1.827737 -1.268512 -0.423239 7 1 0 -1.795218 -1.327328 -1.518446 8 1 0 -2.389490 -2.126242 -0.048438 9 8 0 -3.622284 -0.002163 0.552961 10 1 0 -1.799522 1.330901 -1.514800 11 1 0 -2.391854 2.125160 -0.041808 12 1 0 0.114851 2.161153 -0.203082 13 1 0 -0.420716 1.262195 1.211547 14 6 0 1.873682 -0.000527 0.029596 15 6 0 2.562266 -1.220031 -0.594372 16 1 0 2.217112 -2.158396 -0.155651 17 1 0 2.384321 -1.259959 -1.674187 18 1 0 3.642831 -1.162431 -0.434292 19 6 0 2.552873 1.252931 -0.534414 20 1 0 2.216698 2.163761 -0.034843 21 1 0 3.635950 1.185328 -0.397010 22 1 0 2.356018 1.356673 -1.606761 23 6 0 2.084528 -0.036387 1.546005 24 1 0 1.668091 -0.942879 1.992488 25 1 0 3.155493 -0.021354 1.770538 26 1 0 1.633323 0.828462 2.039227 27 1 0 0.344747 0.002251 -1.457880 28 1 0 0.117488 -2.158209 -0.193891 29 1 0 -0.426667 -1.252070 1.212653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2036882 0.6478314 0.5870834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7670926446 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.061904962 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61300 -10.62456 -10.55371 -10.54759 -10.54400 Alpha occ. eigenvalues -- -10.54397 -10.54300 -10.54295 -10.52740 -10.52734 Alpha occ. eigenvalues -- -10.52716 -1.15815 -0.96014 -0.91028 -0.85727 Alpha occ. eigenvalues -- -0.81503 -0.78390 -0.78314 -0.71468 -0.69352 Alpha occ. eigenvalues -- -0.62191 -0.61407 -0.55942 -0.53940 -0.53160 Alpha occ. eigenvalues -- -0.52432 -0.51708 -0.50573 -0.49490 -0.48908 Alpha occ. eigenvalues -- -0.46356 -0.45626 -0.44528 -0.44258 -0.43233 Alpha occ. eigenvalues -- -0.41817 -0.41537 -0.41005 -0.40377 -0.37878 Alpha occ. eigenvalues -- -0.36830 -0.36497 -0.31201 Alpha virt. eigenvalues -- 0.00018 0.01473 0.01839 0.02292 0.03067 Alpha virt. eigenvalues -- 0.03697 0.04270 0.04579 0.04688 0.05168 Alpha virt. eigenvalues -- 0.06720 0.06900 0.07412 0.07712 0.07998 Alpha virt. eigenvalues -- 0.08275 0.08791 0.09746 0.10791 0.10883 Alpha virt. eigenvalues -- 0.11679 0.12000 0.12321 0.12419 0.14256 Alpha virt. eigenvalues -- 0.14561 0.14626 0.15157 0.15672 0.16564 Alpha virt. eigenvalues -- 0.17298 0.17728 0.17824 0.18315 0.18662 Alpha virt. eigenvalues -- 0.19527 0.20116 0.20188 0.21093 0.21733 Alpha virt. eigenvalues -- 0.21948 0.22723 0.23023 0.23408 0.23501 Alpha virt. eigenvalues -- 0.24798 0.25193 0.25409 0.26288 0.26693 Alpha virt. eigenvalues -- 0.26850 0.27275 0.27887 0.28252 0.29451 Alpha virt. eigenvalues -- 0.30103 0.30761 0.30981 0.31160 0.31843 Alpha virt. eigenvalues -- 0.32742 0.33209 0.33884 0.34168 0.34988 Alpha virt. eigenvalues -- 0.35102 0.35234 0.36856 0.37791 0.37979 Alpha virt. eigenvalues -- 0.39317 0.41570 0.43603 0.43743 0.44897 Alpha virt. eigenvalues -- 0.45439 0.46568 0.48061 0.48186 0.49217 Alpha virt. eigenvalues -- 0.50840 0.53017 0.53141 0.53573 0.54367 Alpha virt. eigenvalues -- 0.54857 0.56829 0.56976 0.57567 0.58817 Alpha virt. eigenvalues -- 0.59751 0.61372 0.62995 0.63587 0.64836 Alpha virt. eigenvalues -- 0.65119 0.65787 0.66338 0.67008 0.67844 Alpha virt. eigenvalues -- 0.68566 0.68708 0.69360 0.69537 0.69971 Alpha virt. eigenvalues -- 0.70856 0.71142 0.72015 0.72730 0.73129 Alpha virt. eigenvalues -- 0.74495 0.75079 0.75643 0.78123 0.78261 Alpha virt. eigenvalues -- 0.79043 0.79152 0.80119 0.80370 0.80495 Alpha virt. eigenvalues -- 0.81502 0.82009 0.84375 0.84677 0.84694 Alpha virt. eigenvalues -- 0.87217 0.89651 0.90269 0.91582 0.93323 Alpha virt. eigenvalues -- 0.95018 0.95566 0.97689 0.97999 1.02048 Alpha virt. eigenvalues -- 1.03745 1.04158 1.05375 1.08120 1.08490 Alpha virt. eigenvalues -- 1.09713 1.11493 1.12359 1.13834 1.15256 Alpha virt. eigenvalues -- 1.17082 1.17528 1.18626 1.20246 1.22172 Alpha virt. eigenvalues -- 1.22563 1.23549 1.24975 1.25474 1.27548 Alpha virt. eigenvalues -- 1.27755 1.29037 1.29262 1.30310 1.32563 Alpha virt. eigenvalues -- 1.32888 1.34258 1.34567 1.35099 1.36990 Alpha virt. eigenvalues -- 1.37108 1.38292 1.40257 1.40696 1.41947 Alpha virt. eigenvalues -- 1.43718 1.44717 1.46147 1.48200 1.49440 Alpha virt. eigenvalues -- 1.51759 1.52841 1.53398 1.54308 1.54712 Alpha virt. eigenvalues -- 1.57491 1.58785 1.61287 1.63187 1.64736 Alpha virt. eigenvalues -- 1.66338 1.67247 1.70077 1.77294 1.78721 Alpha virt. eigenvalues -- 1.80895 1.82630 1.84758 1.85535 1.86365 Alpha virt. eigenvalues -- 1.86966 1.89918 1.91913 1.93290 1.93721 Alpha virt. eigenvalues -- 1.95563 1.95678 2.01075 2.02249 2.03073 Alpha virt. eigenvalues -- 2.04650 2.08261 2.09603 2.10026 2.10317 Alpha virt. eigenvalues -- 2.18281 2.22093 2.22528 2.25183 2.25459 Alpha virt. eigenvalues -- 2.26163 2.28511 2.29399 2.32237 2.33096 Alpha virt. eigenvalues -- 2.33779 2.34701 2.35655 2.36300 2.37765 Alpha virt. eigenvalues -- 2.37903 2.38298 2.39418 2.41805 2.42825 Alpha virt. eigenvalues -- 2.43167 2.43629 2.45138 2.45364 2.46480 Alpha virt. eigenvalues -- 2.49525 2.49778 2.51753 2.53473 2.56935 Alpha virt. eigenvalues -- 2.57571 2.59812 2.61756 2.62184 2.68979 Alpha virt. eigenvalues -- 2.72925 2.74462 2.75240 2.78407 2.79216 Alpha virt. eigenvalues -- 2.80652 2.81369 2.83035 2.84851 2.87683 Alpha virt. eigenvalues -- 2.87866 2.92070 2.95661 2.96451 2.98484 Alpha virt. eigenvalues -- 2.99210 3.00099 3.03051 3.04246 3.06597 Alpha virt. eigenvalues -- 3.09194 3.10928 3.17267 3.22628 3.23705 Alpha virt. eigenvalues -- 3.26333 3.27180 3.29262 3.29493 3.31793 Alpha virt. eigenvalues -- 3.34339 3.35962 3.36702 3.37310 3.38299 Alpha virt. eigenvalues -- 3.38716 3.42561 3.43426 3.44236 3.45950 Alpha virt. eigenvalues -- 3.46916 3.50010 3.51210 3.51459 3.55962 Alpha virt. eigenvalues -- 3.57026 3.58757 3.60211 3.60809 3.63472 Alpha virt. eigenvalues -- 3.63612 3.64872 3.65308 3.66297 3.67887 Alpha virt. eigenvalues -- 3.68755 3.71401 3.71716 3.72151 3.72849 Alpha virt. eigenvalues -- 3.74078 3.75750 3.76136 3.76716 3.79152 Alpha virt. eigenvalues -- 3.82746 3.83987 3.84218 3.85557 3.88784 Alpha virt. eigenvalues -- 3.90928 3.93105 3.95767 3.96116 4.00754 Alpha virt. eigenvalues -- 4.04526 4.09337 4.16241 4.16379 4.22599 Alpha virt. eigenvalues -- 4.22898 4.24561 4.25251 4.25970 4.26619 Alpha virt. eigenvalues -- 4.30048 4.34712 4.35756 4.37781 4.41450 Alpha virt. eigenvalues -- 4.42468 4.43441 4.53743 4.54076 4.56747 Alpha virt. eigenvalues -- 4.57445 4.60469 4.62693 5.23833 5.47472 Alpha virt. eigenvalues -- 6.09227 6.85025 6.86517 7.07684 7.23474 Alpha virt. eigenvalues -- 7.24370 23.85942 23.95021 24.03223 24.07248 Alpha virt. eigenvalues -- 24.08883 24.13635 24.14475 24.15979 24.17309 Alpha virt. eigenvalues -- 24.19407 50.14562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.797876 -0.467958 0.211629 0.018165 0.043029 -0.051434 2 C -0.467958 7.384798 -0.534193 0.060537 -0.076614 0.081785 3 C 0.211629 -0.534193 5.832862 -0.038074 0.046593 0.011482 4 C 0.018165 0.060537 -0.038074 5.562440 0.100328 -0.047527 5 C 0.043029 -0.076614 0.046593 0.100328 5.200525 0.097997 6 C -0.051434 0.081785 0.011482 -0.047527 0.097997 5.568738 7 H -0.075850 0.009649 0.000597 -0.007470 -0.070816 0.498244 8 H -0.027365 0.010893 -0.006448 0.002532 -0.035388 0.427191 9 O -0.064601 0.013039 -0.065182 -0.013545 0.451953 -0.013183 10 H 0.000046 0.010268 -0.076062 0.497774 -0.070997 -0.007276 11 H -0.006608 0.010911 -0.027547 0.427718 -0.035627 0.002602 12 H 0.020026 -0.077936 0.434058 -0.026274 0.017360 -0.010873 13 H -0.061273 0.119137 0.380193 -0.024208 -0.029793 0.017457 14 C 0.351514 -1.105666 0.392452 -0.055642 0.041497 -0.058953 15 C -0.083621 0.192319 -0.122206 0.005214 -0.004221 -0.009264 16 H 0.008823 -0.060924 0.002024 -0.001772 0.000756 0.009336 17 H -0.008586 0.002146 0.001946 -0.000761 -0.000147 -0.004341 18 H 0.005214 0.034619 0.001842 0.000474 -0.000075 0.000707 19 C -0.100820 0.132565 -0.069984 -0.011184 -0.003102 0.005314 20 H 0.001987 -0.069388 0.013514 0.009317 0.000617 -0.001712 21 H 0.002040 0.032672 0.005369 0.000746 -0.000035 0.000446 22 H 0.000830 0.018528 -0.013611 -0.004507 -0.000337 -0.000760 23 C -0.045116 0.044907 -0.053151 0.006207 -0.014663 0.000266 24 H -0.003765 -0.022970 0.002588 -0.000417 0.000602 0.003471 25 H 0.005271 0.029173 0.005026 0.001313 -0.000476 0.001347 26 H -0.004673 0.007868 -0.013383 0.003068 0.000195 -0.000329 27 H -0.080195 0.564953 -0.084987 -0.009908 -0.002709 -0.010201 28 H 0.426330 -0.075099 0.020796 -0.010998 0.018204 -0.026329 29 H 0.389866 0.109413 -0.061504 0.016606 -0.029977 -0.023478 7 8 9 10 11 12 1 C -0.075850 -0.027365 -0.064601 0.000046 -0.006608 0.020026 2 C 0.009649 0.010893 0.013039 0.010268 0.010911 -0.077936 3 C 0.000597 -0.006448 -0.065182 -0.076062 -0.027547 0.434058 4 C -0.007470 0.002532 -0.013545 0.497774 0.427718 -0.026274 5 C -0.070816 -0.035388 0.451953 -0.070997 -0.035627 0.017360 6 C 0.498244 0.427191 -0.013183 -0.007276 0.002602 -0.010873 7 H 0.501177 -0.026452 -0.000454 -0.002953 0.000011 0.000025 8 H -0.026452 0.490956 -0.003105 0.000008 -0.000228 0.000110 9 O -0.000454 -0.003105 8.108266 -0.000499 -0.003063 -0.000976 10 H -0.002953 0.000008 -0.000499 0.501150 -0.026427 -0.007988 11 H 0.000011 -0.000228 -0.003063 -0.026427 0.490864 -0.005275 12 H 0.000025 0.000110 -0.000976 -0.007988 -0.005275 0.541248 13 H -0.000491 -0.000009 0.001343 0.005059 -0.004229 -0.032861 14 C -0.000960 -0.001346 -0.001655 -0.000441 -0.001384 0.017914 15 C 0.000221 0.000772 -0.000282 -0.000607 -0.000269 -0.001576 16 H -0.000006 0.000012 0.000000 0.000001 0.000000 0.000031 17 H 0.000018 0.000008 0.000001 0.000005 0.000001 0.000054 18 H -0.000006 -0.000001 0.000000 0.000000 0.000000 -0.000038 19 C -0.000559 -0.000271 -0.000332 0.000205 0.000877 -0.015457 20 H 0.000001 0.000000 0.000000 -0.000010 0.000012 -0.002355 21 H 0.000000 0.000000 0.000000 -0.000006 -0.000001 0.000469 22 H 0.000004 0.000001 0.000001 0.000019 0.000009 -0.000189 23 C 0.001380 0.000211 0.000903 0.001491 0.000041 0.001169 24 H -0.000014 0.000024 0.000006 0.000005 -0.000004 0.000073 25 H 0.000001 -0.000002 0.000000 0.000001 -0.000002 -0.000090 26 H 0.000005 -0.000004 0.000011 -0.000013 0.000026 -0.000725 27 H -0.001086 0.000086 -0.000305 -0.001045 0.000089 -0.004537 28 H -0.007713 -0.005313 -0.000975 0.000024 0.000110 -0.000409 29 H 0.005046 -0.004190 0.001331 -0.000494 -0.000009 0.000010 13 14 15 16 17 18 1 C -0.061273 0.351514 -0.083621 0.008823 -0.008586 0.005214 2 C 0.119137 -1.105666 0.192319 -0.060924 0.002146 0.034619 3 C 0.380193 0.392452 -0.122206 0.002024 0.001946 0.001842 4 C -0.024208 -0.055642 0.005214 -0.001772 -0.000761 0.000474 5 C -0.029793 0.041497 -0.004221 0.000756 -0.000147 -0.000075 6 C 0.017457 -0.058953 -0.009264 0.009336 -0.004341 0.000707 7 H -0.000491 -0.000960 0.000221 -0.000006 0.000018 -0.000006 8 H -0.000009 -0.001346 0.000772 0.000012 0.000008 -0.000001 9 O 0.001343 -0.001655 -0.000282 0.000000 0.000001 0.000000 10 H 0.005059 -0.000441 -0.000607 0.000001 0.000005 0.000000 11 H -0.004229 -0.001384 -0.000269 0.000000 0.000001 0.000000 12 H -0.032861 0.017914 -0.001576 0.000031 0.000054 -0.000038 13 H 0.495967 -0.053298 0.001960 -0.000001 0.000017 -0.000005 14 C -0.053298 6.007573 -0.054595 0.042386 -0.010480 -0.033777 15 C 0.001960 -0.054595 5.876583 0.368417 0.379262 0.433740 16 H -0.000001 0.042386 0.368417 0.523303 -0.026071 -0.025849 17 H 0.000017 -0.010480 0.379262 -0.026071 0.505059 -0.024812 18 H -0.000005 -0.033777 0.433740 -0.025849 -0.024812 0.503978 19 C 0.007515 -0.029004 -0.131153 0.030499 -0.016780 -0.033323 20 H -0.000521 0.048968 0.028437 -0.000403 -0.000052 0.000096 21 H -0.000134 -0.033257 -0.031198 0.000117 -0.000022 0.001663 22 H 0.000086 -0.024712 -0.016916 -0.000067 0.000746 -0.000016 23 C 0.005497 0.229310 -0.254896 -0.023015 0.037411 -0.029082 24 H -0.000226 0.016124 -0.007074 0.000749 -0.000096 0.000212 25 H 0.000004 -0.031731 -0.034223 0.000074 -0.000011 0.001250 26 H -0.002363 0.001702 0.034083 0.000117 -0.000390 -0.000019 27 H 0.004120 -0.039969 -0.007143 -0.000263 0.001942 -0.000185 28 H -0.000040 0.027644 -0.018277 -0.001607 -0.000107 0.000342 29 H -0.002205 -0.056740 0.008402 -0.000346 0.000079 -0.000120 19 20 21 22 23 24 1 C -0.100820 0.001987 0.002040 0.000830 -0.045116 -0.003765 2 C 0.132565 -0.069388 0.032672 0.018528 0.044907 -0.022970 3 C -0.069984 0.013514 0.005369 -0.013611 -0.053151 0.002588 4 C -0.011184 0.009317 0.000746 -0.004507 0.006207 -0.000417 5 C -0.003102 0.000617 -0.000035 -0.000337 -0.014663 0.000602 6 C 0.005314 -0.001712 0.000446 -0.000760 0.000266 0.003471 7 H -0.000559 0.000001 0.000000 0.000004 0.001380 -0.000014 8 H -0.000271 0.000000 0.000000 0.000001 0.000211 0.000024 9 O -0.000332 0.000000 0.000000 0.000001 0.000903 0.000006 10 H 0.000205 -0.000010 -0.000006 0.000019 0.001491 0.000005 11 H 0.000877 0.000012 -0.000001 0.000009 0.000041 -0.000004 12 H -0.015457 -0.002355 0.000469 -0.000189 0.001169 0.000073 13 H 0.007515 -0.000521 -0.000134 0.000086 0.005497 -0.000226 14 C -0.029004 0.048968 -0.033257 -0.024712 0.229310 0.016124 15 C -0.131153 0.028437 -0.031198 -0.016916 -0.254896 -0.007074 16 H 0.030499 -0.000403 0.000117 -0.000067 -0.023015 0.000749 17 H -0.016780 -0.000052 -0.000022 0.000746 0.037411 -0.000096 18 H -0.033323 0.000096 0.001663 -0.000016 -0.029082 0.000212 19 C 5.870475 0.364126 0.433188 0.386473 -0.246123 0.031772 20 H 0.364126 0.522977 -0.025900 -0.026295 -0.018839 0.000147 21 H 0.433188 -0.025900 0.504174 -0.024692 -0.030024 -0.000017 22 H 0.386473 -0.026295 -0.024692 0.503430 0.035547 -0.000383 23 C -0.246123 -0.018839 -0.030024 0.035547 5.695904 0.360785 24 H 0.031772 0.000147 -0.000017 -0.000383 0.360785 0.512738 25 H -0.033428 0.000029 0.001245 0.000006 0.440637 -0.024820 26 H -0.006157 0.000673 0.000206 -0.000143 0.359664 -0.026086 27 H -0.008007 -0.000224 -0.000203 0.001499 0.012948 -0.000285 28 H -0.001239 0.000032 -0.000040 0.000045 -0.001942 -0.000846 29 H 0.001901 0.000001 -0.000004 0.000011 0.008190 -0.002528 25 26 27 28 29 1 C 0.005271 -0.004673 -0.080195 0.426330 0.389866 2 C 0.029173 0.007868 0.564953 -0.075099 0.109413 3 C 0.005026 -0.013383 -0.084987 0.020796 -0.061504 4 C 0.001313 0.003068 -0.009908 -0.010998 0.016606 5 C -0.000476 0.000195 -0.002709 0.018204 -0.029977 6 C 0.001347 -0.000329 -0.010201 -0.026329 -0.023478 7 H 0.000001 0.000005 -0.001086 -0.007713 0.005046 8 H -0.000002 -0.000004 0.000086 -0.005313 -0.004190 9 O 0.000000 0.000011 -0.000305 -0.000975 0.001331 10 H 0.000001 -0.000013 -0.001045 0.000024 -0.000494 11 H -0.000002 0.000026 0.000089 0.000110 -0.000009 12 H -0.000090 -0.000725 -0.004537 -0.000409 0.000010 13 H 0.000004 -0.002363 0.004120 -0.000040 -0.002205 14 C -0.031731 0.001702 -0.039969 0.027644 -0.056740 15 C -0.034223 0.034083 -0.007143 -0.018277 0.008402 16 H 0.000074 0.000117 -0.000263 -0.001607 -0.000346 17 H -0.000011 -0.000390 0.001942 -0.000107 0.000079 18 H 0.001250 -0.000019 -0.000185 0.000342 -0.000120 19 C -0.033428 -0.006157 -0.008007 -0.001239 0.001901 20 H 0.000029 0.000673 -0.000224 0.000032 0.000001 21 H 0.001245 0.000206 -0.000203 -0.000040 -0.000004 22 H 0.000006 -0.000143 0.001499 0.000045 0.000011 23 C 0.440637 0.359664 0.012948 -0.001942 0.008190 24 H -0.024820 -0.026086 -0.000285 -0.000846 -0.002528 25 H 0.498347 -0.024833 -0.000168 -0.000108 0.000061 26 H -0.024833 0.511490 -0.000346 0.000094 -0.000389 27 H -0.000168 -0.000346 0.516128 -0.004763 0.004126 28 H -0.000108 0.000094 -0.004763 0.541225 -0.032894 29 H 0.000061 -0.000389 0.004126 -0.032894 0.495651 Mulliken charges: 1 1 C -0.200781 2 C -0.379431 3 C -0.196641 4 C -0.460151 5 C 0.355321 6 C -0.460719 7 H 0.178452 8 H 0.177317 9 O -0.408699 10 H 0.178761 11 H 0.177400 12 H 0.155013 13 H 0.173303 14 C 0.416526 15 C -0.551890 16 H 0.153677 17 H 0.163957 18 H 0.163171 19 C -0.557989 20 H 0.154765 21 H 0.163199 22 H 0.165391 23 C -0.525616 24 H 0.160234 25 H 0.166105 26 H 0.160652 27 H 0.150638 28 H 0.153854 29 H 0.174183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127256 2 C -0.228793 3 C 0.131674 4 C -0.103990 5 C 0.355321 6 C -0.104950 9 O -0.408699 14 C 0.416526 15 C -0.071085 19 C -0.074634 23 C -0.038626 Electronic spatial extent (au): = 2106.8688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3291 Y= 0.0059 Z= -1.3983 Tot= 3.6108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4055 YY= -68.7644 ZZ= -70.4190 XY= -0.0175 XZ= 5.1595 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8759 YY= 6.7652 ZZ= 5.1107 XY= -0.0175 XZ= 5.1595 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.1000 YYY= -0.1665 ZZZ= -2.2595 XYY= -9.7840 XXY= 0.0713 XXZ= -16.2522 XZZ= -5.1175 YZZ= 0.1615 YYZ= 1.5099 XYZ= -0.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2260.9320 YYYY= -552.3663 ZZZZ= -321.0715 XXXY= -0.1654 XXXZ= 66.5012 YYYX= -0.2536 YYYZ= -0.0461 ZZZX= -5.5134 ZZZY= 0.0196 XXYY= -424.8426 XXZZ= -395.6565 YYZZ= -148.4355 XXYZ= -0.0249 YYXZ= 0.1952 ZZXY= 0.2300 N-N= 6.657670926446D+02 E-N=-2.416110632124D+03 KE= 4.650205664392D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675329 0.000537973 -0.000888015 2 6 -0.000158671 -0.001784574 0.000094743 3 6 0.000603146 0.000556021 0.000941031 4 6 0.002613822 -0.000197809 0.000120289 5 6 0.017848686 -0.001625555 -0.012872151 6 6 0.000690597 -0.000206166 -0.002520896 7 1 0.000712361 0.000543999 -0.000213935 8 1 0.000083577 -0.000034257 0.001497774 9 8 -0.020352749 0.001053536 0.014689702 10 1 0.000430252 0.000539489 -0.000607736 11 1 -0.001394662 -0.000035072 -0.000554752 12 1 -0.000007127 -0.000257311 -0.001219863 13 1 -0.000329807 -0.000695238 0.000490266 14 6 -0.000374980 0.000284460 0.000328657 15 6 -0.001609867 0.000061893 -0.000127489 16 1 -0.000106007 0.000001280 0.000971904 17 1 0.000236501 0.000973489 -0.000244237 18 1 0.000531327 -0.000736655 -0.000689529 19 6 -0.000325124 0.000103699 0.001459517 20 1 -0.000914418 0.000043125 -0.000231407 21 1 0.000789165 -0.000726522 -0.000276929 22 1 0.000296244 0.000934693 -0.000125533 23 6 0.000305680 0.001261320 -0.000205929 24 1 -0.000063034 -0.000092684 0.000845156 25 1 0.000717667 -0.000610244 -0.000523975 26 1 -0.000809552 -0.000089506 -0.000243950 27 1 0.000639223 0.001104693 -0.000463763 28 1 0.001188013 -0.000224658 0.000392827 29 1 -0.000564934 -0.000683418 0.000178222 ------------------------------------------------------------------- Cartesian Forces: Max 0.020352749 RMS 0.003662360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025126741 RMS 0.001982880 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00327 0.00327 0.00350 0.00523 Eigenvalues --- 0.00610 0.00625 0.00981 0.02207 0.02453 Eigenvalues --- 0.03681 0.04153 0.04233 0.04366 0.04503 Eigenvalues --- 0.04789 0.04904 0.04959 0.05272 0.05347 Eigenvalues --- 0.05366 0.05369 0.05604 0.05605 0.05630 Eigenvalues --- 0.05715 0.05909 0.06233 0.07488 0.08136 Eigenvalues --- 0.08144 0.08529 0.09110 0.09145 0.09651 Eigenvalues --- 0.12388 0.14110 0.14340 0.14472 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16415 0.17443 Eigenvalues --- 0.21788 0.24975 0.27499 0.27562 0.28106 Eigenvalues --- 0.28150 0.28832 0.29131 0.29134 0.29293 Eigenvalues --- 0.30632 0.30789 0.33382 0.33980 0.33986 Eigenvalues --- 0.34100 0.34110 0.34220 0.34229 0.34314 Eigenvalues --- 0.34369 0.34372 0.34459 0.34476 0.34589 Eigenvalues --- 0.34597 0.34600 0.34603 0.34620 0.34620 Eigenvalues --- 0.94685 RFO step: Lambda=-8.75214043D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01557751 RMS(Int)= 0.00008202 Iteration 2 RMS(Cart)= 0.00012262 RMS(Int)= 0.00000791 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89725 0.00081 0.00000 0.00319 0.00318 2.90043 R2 2.90332 0.00023 0.00000 0.00078 0.00078 2.90410 R3 2.06347 -0.00125 0.00000 -0.00361 -0.00361 2.05986 R4 2.07145 -0.00088 0.00000 -0.00257 -0.00257 2.06888 R5 2.89732 0.00080 0.00000 0.00316 0.00316 2.90048 R6 2.93105 0.00215 0.00000 0.00779 0.00779 2.93884 R7 2.08385 -0.00135 0.00000 -0.00404 -0.00404 2.07981 R8 2.90378 0.00025 0.00000 0.00087 0.00087 2.90466 R9 2.06324 -0.00122 0.00000 -0.00350 -0.00350 2.05974 R10 2.07161 -0.00089 0.00000 -0.00260 -0.00260 2.06901 R11 2.85488 -0.00101 0.00000 -0.00362 -0.00361 2.85127 R12 2.07364 -0.00084 0.00000 -0.00247 -0.00247 2.07118 R13 2.06297 -0.00150 0.00000 -0.00432 -0.00432 2.05865 R14 2.85487 -0.00100 0.00000 -0.00358 -0.00357 2.85130 R15 2.30846 -0.02513 0.00000 -0.02651 -0.02651 2.28195 R16 2.07353 -0.00085 0.00000 -0.00249 -0.00249 2.07104 R17 2.06296 -0.00149 0.00000 -0.00431 -0.00431 2.05865 R18 2.89731 0.00089 0.00000 0.00303 0.00303 2.90034 R19 2.89724 0.00079 0.00000 0.00269 0.00269 2.89993 R20 2.89396 0.00053 0.00000 0.00179 0.00179 2.89575 R21 2.06330 -0.00093 0.00000 -0.00269 -0.00269 2.06061 R22 2.06945 -0.00103 0.00000 -0.00301 -0.00301 2.06644 R23 2.06713 -0.00112 0.00000 -0.00325 -0.00325 2.06387 R24 2.06335 -0.00090 0.00000 -0.00259 -0.00259 2.06076 R25 2.06708 -0.00109 0.00000 -0.00317 -0.00317 2.06391 R26 2.06961 -0.00098 0.00000 -0.00285 -0.00285 2.06676 R27 2.06534 -0.00084 0.00000 -0.00244 -0.00244 2.06289 R28 2.06803 -0.00107 0.00000 -0.00310 -0.00310 2.06492 R29 2.06562 -0.00084 0.00000 -0.00244 -0.00244 2.06318 A1 1.94958 0.00016 0.00000 0.00521 0.00517 1.95476 A2 1.94131 0.00017 0.00000 -0.00070 -0.00068 1.94062 A3 1.90898 -0.00015 0.00000 -0.00017 -0.00017 1.90881 A4 1.89703 -0.00014 0.00000 -0.00282 -0.00281 1.89422 A5 1.89639 -0.00006 0.00000 -0.00063 -0.00063 1.89576 A6 1.86826 0.00001 0.00000 -0.00117 -0.00118 1.86709 A7 1.89453 -0.00037 0.00000 0.00255 0.00252 1.89705 A8 1.98575 0.00014 0.00000 -0.00157 -0.00155 1.98420 A9 1.87208 0.00002 0.00000 -0.00049 -0.00049 1.87159 A10 1.98806 0.00018 0.00000 -0.00138 -0.00137 1.98669 A11 1.87021 -0.00004 0.00000 -0.00146 -0.00146 1.86875 A12 1.84567 0.00008 0.00000 0.00231 0.00231 1.84797 A13 1.94939 0.00015 0.00000 0.00500 0.00496 1.95436 A14 1.94052 0.00015 0.00000 -0.00105 -0.00104 1.93948 A15 1.91025 -0.00011 0.00000 0.00040 0.00041 1.91066 A16 1.89509 -0.00014 0.00000 -0.00322 -0.00321 1.89189 A17 1.89779 -0.00008 0.00000 -0.00041 -0.00041 1.89737 A18 1.86856 0.00002 0.00000 -0.00097 -0.00098 1.86758 A19 1.93002 -0.00031 0.00000 0.00152 0.00149 1.93151 A20 1.89983 0.00027 0.00000 0.00118 0.00118 1.90101 A21 1.95388 0.00019 0.00000 0.00133 0.00134 1.95522 A22 1.88508 -0.00033 0.00000 -0.00400 -0.00399 1.88108 A23 1.90179 0.00022 0.00000 -0.00038 -0.00038 1.90141 A24 1.89162 -0.00005 0.00000 0.00012 0.00012 1.89174 A25 1.99420 0.00126 0.00000 0.00798 0.00796 2.00217 A26 2.14418 -0.00063 0.00000 -0.00403 -0.00402 2.14015 A27 2.14423 -0.00063 0.00000 -0.00402 -0.00401 2.14022 A28 1.92675 -0.00031 0.00000 0.00136 0.00133 1.92808 A29 1.90100 0.00026 0.00000 0.00121 0.00121 1.90221 A30 1.95422 0.00019 0.00000 0.00131 0.00132 1.95554 A31 1.88650 -0.00033 0.00000 -0.00386 -0.00386 1.88264 A32 1.90174 0.00022 0.00000 -0.00041 -0.00040 1.90134 A33 1.89212 -0.00004 0.00000 0.00018 0.00018 1.89229 A34 1.91253 0.00026 0.00000 0.00368 0.00368 1.91620 A35 1.91418 0.00025 0.00000 0.00348 0.00348 1.91766 A36 1.95976 -0.00027 0.00000 -0.00255 -0.00255 1.95721 A37 1.87719 -0.00016 0.00000 -0.00033 -0.00035 1.87684 A38 1.89919 -0.00004 0.00000 -0.00204 -0.00204 1.89716 A39 1.89908 -0.00005 0.00000 -0.00223 -0.00223 1.89685 A40 1.95853 0.00017 0.00000 0.00096 0.00096 1.95949 A41 1.93619 0.00013 0.00000 0.00127 0.00127 1.93746 A42 1.92007 0.00015 0.00000 0.00060 0.00060 1.92067 A43 1.88968 -0.00010 0.00000 0.00000 0.00000 1.88967 A44 1.87415 -0.00026 0.00000 -0.00245 -0.00245 1.87170 A45 1.88255 -0.00012 0.00000 -0.00058 -0.00058 1.88198 A46 1.95767 0.00005 0.00000 0.00013 0.00013 1.95780 A47 1.91974 0.00016 0.00000 0.00063 0.00063 1.92036 A48 1.93694 0.00022 0.00000 0.00189 0.00189 1.93884 A49 1.87437 -0.00022 0.00000 -0.00238 -0.00238 1.87199 A50 1.88981 -0.00008 0.00000 0.00018 0.00017 1.88998 A51 1.88265 -0.00015 0.00000 -0.00062 -0.00062 1.88203 A52 1.95140 -0.00005 0.00000 -0.00039 -0.00039 1.95101 A53 1.91514 0.00024 0.00000 0.00149 0.00149 1.91663 A54 1.95136 0.00003 0.00000 0.00026 0.00026 1.95161 A55 1.87597 -0.00012 0.00000 -0.00087 -0.00087 1.87510 A56 1.89085 0.00002 0.00000 0.00015 0.00015 1.89100 A57 1.87603 -0.00013 0.00000 -0.00072 -0.00072 1.87531 D1 1.02127 -0.00021 0.00000 -0.01239 -0.01240 1.00887 D2 -3.02882 -0.00017 0.00000 -0.01336 -0.01336 -3.04218 D3 -0.99408 0.00001 0.00000 -0.01171 -0.01172 -1.00580 D4 -3.13882 -0.00016 0.00000 -0.01285 -0.01286 3.13151 D5 -0.90573 -0.00013 0.00000 -0.01382 -0.01382 -0.91955 D6 1.12901 0.00005 0.00000 -0.01218 -0.01218 1.11684 D7 -1.07881 -0.00014 0.00000 -0.01482 -0.01483 -1.09364 D8 1.15428 -0.00010 0.00000 -0.01579 -0.01579 1.13849 D9 -3.09416 0.00008 0.00000 -0.01415 -0.01414 -3.10831 D10 -0.96887 0.00046 0.00000 0.01146 0.01146 -0.95740 D11 1.09985 0.00004 0.00000 0.00828 0.00828 1.10813 D12 -3.09096 0.00027 0.00000 0.01013 0.01014 -3.08082 D13 -3.11733 0.00024 0.00000 0.01085 0.01085 -3.10648 D14 -1.04862 -0.00018 0.00000 0.00767 0.00767 -1.04094 D15 1.04377 0.00005 0.00000 0.00952 0.00953 1.05329 D16 1.13857 0.00034 0.00000 0.01410 0.01410 1.15268 D17 -3.07590 -0.00008 0.00000 0.01093 0.01092 -3.06498 D18 -0.98352 0.00015 0.00000 0.01278 0.01278 -0.97074 D19 -1.01681 0.00020 0.00000 0.01252 0.01253 -1.00428 D20 -3.13674 0.00017 0.00000 0.01391 0.01392 -3.12282 D21 1.08575 0.00013 0.00000 0.01549 0.01550 1.10125 D22 3.03459 0.00019 0.00000 0.01359 0.01359 3.04818 D23 0.91467 0.00016 0.00000 0.01497 0.01498 0.92964 D24 -1.14603 0.00012 0.00000 0.01656 0.01655 -1.12947 D25 0.99976 0.00002 0.00000 0.01247 0.01247 1.01223 D26 -1.12017 -0.00001 0.00000 0.01386 0.01386 -1.10631 D27 3.10232 -0.00005 0.00000 0.01544 0.01544 3.11776 D28 1.04567 0.00013 0.00000 0.01359 0.01359 1.05927 D29 3.10254 0.00024 0.00000 0.01742 0.01743 3.11997 D30 -1.06698 0.00017 0.00000 0.01531 0.01532 -1.05166 D31 -3.05347 -0.00012 0.00000 0.01461 0.01460 -3.03887 D32 -0.99661 -0.00001 0.00000 0.01844 0.01844 -0.97817 D33 1.11706 -0.00007 0.00000 0.01633 0.01632 1.13338 D34 -1.00441 -0.00002 0.00000 0.01356 0.01355 -0.99086 D35 1.05245 0.00009 0.00000 0.01739 0.01740 1.06985 D36 -3.11707 0.00003 0.00000 0.01528 0.01528 -3.10179 D37 0.96212 -0.00044 0.00000 -0.01150 -0.01151 0.95061 D38 -1.10608 -0.00002 0.00000 -0.00823 -0.00823 -1.11431 D39 3.08633 -0.00025 0.00000 -0.01000 -0.01000 3.07633 D40 3.10812 -0.00025 0.00000 -0.01177 -0.01178 3.09635 D41 1.03993 0.00017 0.00000 -0.00850 -0.00850 1.03142 D42 -1.05085 -0.00006 0.00000 -0.01027 -0.01027 -1.06113 D43 -1.14772 -0.00035 0.00000 -0.01489 -0.01489 -1.16261 D44 3.06727 0.00008 0.00000 -0.01163 -0.01162 3.05565 D45 0.97649 -0.00016 0.00000 -0.01339 -0.01339 0.96310 D46 -0.91452 0.00015 0.00000 0.00846 0.00847 -0.90605 D47 2.19144 0.00011 0.00000 0.00635 0.00635 2.19779 D48 1.16264 0.00010 0.00000 0.00833 0.00833 1.17097 D49 -2.01459 0.00006 0.00000 0.00622 0.00621 -2.00838 D50 -3.06914 -0.00002 0.00000 0.00605 0.00605 -3.06309 D51 0.03682 -0.00006 0.00000 0.00393 0.00393 0.04075 D52 0.91692 -0.00017 0.00000 -0.00852 -0.00852 0.90840 D53 -1.16063 -0.00010 0.00000 -0.00843 -0.00842 -1.16905 D54 3.06979 0.00002 0.00000 -0.00626 -0.00627 3.06353 D55 -2.18903 -0.00012 0.00000 -0.00640 -0.00640 -2.19544 D56 2.01660 -0.00006 0.00000 -0.00631 -0.00630 2.01030 D57 -0.03616 0.00006 0.00000 -0.00414 -0.00415 -0.04031 D58 -1.18034 0.00009 0.00000 -0.00493 -0.00493 -1.18527 D59 0.93593 0.00017 0.00000 -0.00336 -0.00336 0.93257 D60 3.01749 0.00020 0.00000 -0.00288 -0.00288 3.01461 D61 3.02304 -0.00027 0.00000 -0.01098 -0.01098 3.01206 D62 -1.14388 -0.00018 0.00000 -0.00940 -0.00940 -1.15329 D63 0.93768 -0.00015 0.00000 -0.00893 -0.00893 0.92875 D64 0.96855 -0.00010 0.00000 -0.00706 -0.00706 0.96148 D65 3.08481 -0.00001 0.00000 -0.00549 -0.00549 3.07932 D66 -1.11681 0.00001 0.00000 -0.00501 -0.00501 -1.12182 D67 1.20387 -0.00005 0.00000 0.01331 0.01331 1.21719 D68 -2.99445 -0.00019 0.00000 0.01082 0.01082 -2.98364 D69 -0.91250 -0.00014 0.00000 0.01165 0.01165 -0.90085 D70 -3.00056 0.00031 0.00000 0.01949 0.01949 -2.98107 D71 -0.91570 0.00017 0.00000 0.01700 0.01700 -0.89871 D72 1.16625 0.00022 0.00000 0.01783 0.01783 1.18408 D73 -0.94600 0.00015 0.00000 0.01570 0.01570 -0.93030 D74 1.13886 0.00001 0.00000 0.01320 0.01320 1.15207 D75 -3.06238 0.00006 0.00000 0.01404 0.01404 -3.04834 D76 1.07670 0.00003 0.00000 0.00463 0.00463 1.08133 D77 -3.12670 0.00001 0.00000 0.00428 0.00428 -3.12242 D78 -1.04688 0.00003 0.00000 0.00453 0.00453 -1.04234 D79 -1.04360 -0.00010 0.00000 0.00305 0.00305 -1.04055 D80 1.03618 -0.00012 0.00000 0.00270 0.00270 1.03888 D81 3.11601 -0.00010 0.00000 0.00295 0.00295 3.11896 D82 -3.08417 0.00014 0.00000 0.00582 0.00582 -3.07835 D83 -1.00439 0.00012 0.00000 0.00547 0.00547 -0.99892 D84 1.07544 0.00014 0.00000 0.00572 0.00572 1.08116 Item Value Threshold Converged? Maximum Force 0.025127 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.066854 0.001800 NO RMS Displacement 0.015564 0.001200 NO Predicted change in Energy=-4.433344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001539 -0.001530 -0.001588 2 6 0 -0.004500 -0.007545 1.533231 3 6 0 1.447436 -0.016737 2.030836 4 6 0 2.233604 -1.221253 1.488908 5 6 0 2.155717 -1.274122 -0.016978 6 6 0 0.756987 -1.208828 -0.579026 7 1 0 0.234979 -2.127915 -0.289392 8 1 0 0.814148 -1.173468 -1.666342 9 8 0 3.137517 -1.323451 -0.718278 10 1 0 1.786417 -2.142438 1.879679 11 1 0 3.280738 -1.193769 1.788118 12 1 0 1.489351 -0.040322 3.119740 13 1 0 1.948716 0.902577 1.710948 14 6 0 -0.876018 1.118258 2.158984 15 6 0 -2.335616 0.953525 1.713975 16 1 0 -2.466812 1.144283 0.648411 17 1 0 -2.699596 -0.054951 1.929067 18 1 0 -2.972530 1.660362 2.250186 19 6 0 -0.844570 1.012489 3.689589 20 1 0 0.130136 1.277602 4.100524 21 1 0 -1.576938 1.694635 4.126805 22 1 0 -1.091942 -0.000586 4.019178 23 6 0 -0.393440 2.514979 1.753481 24 1 0 -0.455712 2.667675 0.674372 25 1 0 -1.018455 3.275170 2.228329 26 1 0 0.636626 2.695371 2.067208 27 1 0 -0.461919 -0.955859 1.853803 28 1 0 -1.013223 -0.005159 -0.399598 29 1 0 0.481875 0.914995 -0.359163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534843 0.000000 3 C 2.494312 1.534866 0.000000 4 C 2.948121 2.546402 1.537077 0.000000 5 C 2.502041 2.945149 2.505239 1.508825 0.000000 6 C 1.536784 2.546483 2.951132 2.541044 1.508843 7 H 2.158435 2.806292 3.363121 2.824693 2.119530 8 H 2.192072 3.502403 3.925329 3.460165 2.128460 9 O 3.477855 4.083280 3.481595 2.387294 1.207554 10 H 3.362802 2.808056 2.157861 1.096020 2.118410 11 H 3.921432 3.502126 2.192103 1.089390 2.128497 12 H 3.458001 2.179375 1.089965 2.146654 3.435884 13 H 2.746213 2.162165 1.094873 2.154325 2.786861 14 C 2.586910 1.555167 2.589030 3.948679 4.432799 15 C 3.052471 2.527929 3.918328 5.065382 5.303836 16 H 2.797882 2.858775 4.310499 5.328800 5.259201 17 H 3.320604 2.724422 4.148457 5.088268 5.370990 18 H 4.083804 3.479243 4.732533 5.998923 6.328518 19 C 3.920321 2.529044 3.010657 4.394059 5.288567 20 H 4.298841 2.874147 2.773842 4.182032 5.250533 21 H 4.734151 3.478017 4.058166 5.475503 6.318003 22 H 4.166804 2.713394 3.225245 4.353338 5.334766 23 C 3.093395 2.561818 3.142505 4.575019 4.897960 24 H 2.791174 2.845704 3.559218 4.797880 4.778628 25 H 4.092637 3.505351 4.117800 5.598255 5.984382 26 H 3.457820 2.828768 2.830947 4.269041 4.733745 27 H 2.137291 1.100590 2.135165 2.733026 3.233130 28 H 1.090031 2.180220 3.458611 3.948067 3.434945 29 H 1.094805 2.160739 2.740898 3.323774 2.776881 6 7 8 9 10 6 C 0.000000 7 H 1.095948 0.000000 8 H 1.089391 1.772680 0.000000 9 O 2.387352 3.042339 2.513834 0.000000 10 H 2.824285 2.666841 3.802430 3.040657 0.000000 11 H 3.460190 3.803331 4.244735 2.513832 1.772386 12 H 3.947484 4.189710 4.964524 4.369583 2.458636 13 H 3.335000 4.015238 4.123505 3.502797 3.054001 14 C 3.946991 4.215033 4.768835 5.508997 4.218852 15 C 4.415633 4.485166 5.086418 6.407469 5.157867 16 H 4.175717 4.345852 4.636243 6.274237 5.514391 17 H 4.423791 4.222615 5.150188 6.533714 4.948167 18 H 5.490536 5.575716 6.140741 7.419406 6.102961 19 C 5.071519 5.182649 6.017952 6.383018 4.489034 20 H 5.336053 5.556969 6.303361 6.247453 4.401374 21 H 6.001845 6.115368 6.892304 7.403361 5.575379 22 H 5.101163 4.984980 6.110152 6.487047 4.177312 23 C 4.542115 5.111234 5.172823 5.771551 5.143854 24 H 4.250755 4.939998 4.673956 5.547959 5.442159 25 H 5.580294 6.091252 6.190095 6.863083 6.110593 26 H 4.718030 5.383212 5.379482 5.492205 4.976101 27 H 2.732835 2.540210 3.750616 4.439219 2.542371 28 H 2.148175 2.465005 2.511746 4.366703 4.195360 29 H 2.152823 3.053706 2.486121 3.491709 4.007759 11 12 13 14 15 11 H 0.000000 12 H 2.512514 0.000000 13 H 2.484936 1.756351 0.000000 14 C 4.770916 2.803628 2.868166 0.000000 15 C 6.013303 4.194554 4.284636 1.534796 0.000000 16 H 6.308705 4.812689 4.547999 2.193886 1.090426 17 H 6.089432 4.354904 4.750920 2.180532 1.093512 18 H 6.889335 4.853537 5.008360 2.167384 1.092154 19 C 5.049885 2.623037 3.424843 1.534577 2.475832 20 H 4.623980 2.132212 3.026211 2.192559 3.446822 21 H 6.116319 3.664203 4.346718 2.166983 2.635637 22 H 5.051896 2.733796 3.922911 2.181458 2.787654 23 C 5.220690 3.455594 2.843826 1.532365 2.492338 24 H 5.487462 4.134772 3.157742 2.186646 2.748295 25 H 6.216773 4.251611 3.834187 2.162722 2.718366 26 H 4.711118 3.052700 2.250025 2.187190 3.463095 27 H 3.750787 2.499652 3.047188 2.136955 2.678813 28 H 4.963567 4.318547 3.748529 2.797720 2.671140 29 H 4.109907 3.745717 2.537151 2.868145 3.498234 16 17 18 19 20 16 H 0.000000 17 H 1.769868 0.000000 18 H 1.757206 1.766326 0.000000 19 C 3.449319 2.771279 2.649496 0.000000 20 H 4.321921 3.807665 3.632739 1.090507 0.000000 21 H 3.632353 3.025139 2.338920 1.092174 1.757472 22 H 3.816158 2.637437 3.069966 1.093683 1.770271 23 C 2.720084 3.457416 2.762026 2.491889 2.704412 24 H 2.523077 3.744591 3.135640 3.461558 3.743533 25 H 3.022343 3.742392 2.535053 2.699119 2.968948 26 H 3.748357 4.325937 3.759086 2.767337 2.530014 27 H 3.143750 2.413400 3.647588 2.718625 3.222830 28 H 2.128958 2.875589 3.692451 4.217286 4.817037 29 H 3.124505 4.037146 4.392856 4.261613 4.488208 21 22 23 24 25 21 H 0.000000 22 H 1.766516 0.000000 23 C 2.776022 3.456784 0.000000 24 H 3.758090 4.325752 1.091636 0.000000 25 H 2.532628 3.734049 1.092710 1.760827 0.000000 26 H 3.184851 3.750509 1.091788 1.770300 1.761085 27 H 3.665368 2.449147 3.472964 3.810656 4.283879 28 H 4.867792 4.419480 3.372088 2.933985 4.203164 29 H 4.997044 4.741841 2.790948 2.240346 3.810057 26 27 28 29 26 H 0.000000 27 H 3.818877 0.000000 28 H 4.012480 2.507107 0.000000 29 H 3.013463 3.047632 1.756028 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391835 -1.245135 0.107018 2 6 0 0.369737 0.001641 -0.363406 3 6 0 -0.391236 1.249177 0.106048 4 6 0 -1.837236 1.270814 -0.414743 5 6 0 -2.557529 -0.000725 -0.039350 6 6 0 -1.835681 -1.270227 -0.418704 7 1 0 -1.815812 -1.331650 -1.512749 8 1 0 -2.395342 -2.122995 -0.036161 9 8 0 -3.609076 -0.002250 0.554309 10 1 0 -1.820025 1.335185 -1.508736 11 1 0 -2.397643 2.121734 -0.029192 12 1 0 0.106992 2.160634 -0.224162 13 1 0 -0.411664 1.273931 1.200451 14 6 0 1.874754 -0.000753 0.028336 15 6 0 2.575461 -1.208865 -0.608117 16 1 0 2.238520 -2.154079 -0.181421 17 1 0 2.402168 -1.238824 -1.687395 18 1 0 3.653383 -1.145656 -0.444137 19 6 0 2.555800 1.264921 -0.509411 20 1 0 2.225955 2.163442 0.013148 21 1 0 3.637579 1.192270 -0.377813 22 1 0 2.356292 1.395891 -1.576738 23 6 0 2.076306 -0.059401 1.546256 24 1 0 1.665003 -0.975447 1.974460 25 1 0 3.143708 -0.039590 1.779225 26 1 0 1.615428 0.792545 2.050025 27 1 0 0.344936 0.003054 -1.463716 28 1 0 0.109823 -2.157902 -0.214486 29 1 0 -0.417943 -1.263212 1.201363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2026297 0.6478206 0.5866310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.8682376673 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.74D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003835 0.000112 -0.000284 Ang= -0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062368533 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144900 0.000157889 -0.000068758 2 6 0.000120605 -0.000648164 -0.000096859 3 6 0.000027344 0.000119313 0.000277949 4 6 -0.000665679 0.000163206 0.000747150 5 6 0.003681906 0.000249969 -0.002609657 6 6 -0.001017185 0.000118173 0.000377266 7 1 -0.000123161 -0.000104049 -0.000068890 8 1 0.000106202 0.000119804 0.000110450 9 8 -0.001864562 -0.000293018 0.001317486 10 1 0.000017189 -0.000087889 0.000150950 11 1 -0.000064677 0.000126851 -0.000139532 12 1 -0.000267158 0.000028549 0.000144839 13 1 0.000015746 0.000035925 0.000051817 14 6 0.000000834 0.000300988 0.000088525 15 6 0.000084123 -0.000311720 -0.000101204 16 1 0.000149018 -0.000085581 -0.000175144 17 1 0.000026747 0.000011287 0.000018014 18 1 0.000091329 0.000028462 -0.000022867 19 6 0.000046140 -0.000210256 -0.000045892 20 1 0.000174137 0.000022780 -0.000102951 21 1 -0.000040179 -0.000027482 -0.000082755 22 1 0.000054027 -0.000053937 0.000023385 23 6 0.000109463 0.000154352 -0.000176451 24 1 -0.000098753 0.000007113 0.000079186 25 1 -0.000021979 -0.000023909 0.000078577 26 1 0.000018191 -0.000025032 -0.000034951 27 1 -0.000049708 0.000154934 0.000053270 28 1 -0.000361821 0.000136672 0.000194969 29 1 -0.000003241 -0.000065231 0.000012078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681906 RMS 0.000582040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274889 RMS 0.000267948 Search for a local minimum. Step number 2 out of a maximum of 174 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= -4.64D-04 DEPred=-4.43D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3514D-01 Trust test= 1.05D+00 RLast= 1.12D-01 DXMaxT set to 3.35D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00325 0.00331 0.00349 0.00518 Eigenvalues --- 0.00592 0.00627 0.00974 0.02202 0.02450 Eigenvalues --- 0.03659 0.04132 0.04225 0.04379 0.04506 Eigenvalues --- 0.04757 0.04907 0.04946 0.05337 0.05346 Eigenvalues --- 0.05356 0.05374 0.05593 0.05596 0.05622 Eigenvalues --- 0.05701 0.05892 0.06243 0.07524 0.08191 Eigenvalues --- 0.08206 0.08560 0.09130 0.09166 0.09687 Eigenvalues --- 0.12405 0.14153 0.14415 0.14461 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.16472 0.17484 Eigenvalues --- 0.22189 0.24972 0.27525 0.27701 0.28123 Eigenvalues --- 0.28592 0.28844 0.29133 0.29266 0.29282 Eigenvalues --- 0.30796 0.30901 0.33385 0.33983 0.34011 Eigenvalues --- 0.34104 0.34120 0.34223 0.34245 0.34328 Eigenvalues --- 0.34368 0.34378 0.34461 0.34468 0.34568 Eigenvalues --- 0.34595 0.34598 0.34602 0.34620 0.35193 Eigenvalues --- 0.84716 RFO step: Lambda=-7.36426260D-05 EMin= 2.29544682D-03 Quartic linear search produced a step of 0.04017. Iteration 1 RMS(Cart)= 0.00871303 RMS(Int)= 0.00004790 Iteration 2 RMS(Cart)= 0.00005132 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90043 -0.00038 0.00013 -0.00125 -0.00113 2.89930 R2 2.90410 -0.00008 0.00003 -0.00045 -0.00042 2.90368 R3 2.05986 0.00026 -0.00014 0.00064 0.00050 2.06036 R4 2.06888 -0.00006 -0.00010 -0.00029 -0.00039 2.06849 R5 2.90048 -0.00031 0.00013 -0.00094 -0.00082 2.89966 R6 2.93884 -0.00065 0.00031 -0.00214 -0.00183 2.93701 R7 2.07981 -0.00010 -0.00016 -0.00047 -0.00063 2.07918 R8 2.90466 -0.00007 0.00004 0.00000 0.00003 2.90469 R9 2.05974 0.00014 -0.00014 0.00026 0.00012 2.05986 R10 2.06901 0.00002 -0.00010 -0.00006 -0.00017 2.06884 R11 2.85127 0.00107 -0.00015 0.00344 0.00330 2.85456 R12 2.07118 0.00013 -0.00010 0.00030 0.00021 2.07138 R13 2.05865 -0.00010 -0.00017 -0.00049 -0.00066 2.05799 R14 2.85130 0.00107 -0.00014 0.00336 0.00322 2.85452 R15 2.28195 -0.00227 -0.00107 -0.00361 -0.00468 2.27727 R16 2.07104 0.00013 -0.00010 0.00030 0.00020 2.07124 R17 2.05865 -0.00010 -0.00017 -0.00049 -0.00066 2.05799 R18 2.90034 -0.00022 0.00012 -0.00067 -0.00055 2.89980 R19 2.89993 -0.00019 0.00011 -0.00058 -0.00047 2.89946 R20 2.89575 0.00014 0.00007 0.00057 0.00065 2.89640 R21 2.06061 0.00014 -0.00011 0.00032 0.00021 2.06082 R22 2.06644 -0.00003 -0.00012 -0.00021 -0.00033 2.06611 R23 2.06387 -0.00004 -0.00013 -0.00027 -0.00040 2.06348 R24 2.06076 0.00012 -0.00010 0.00026 0.00015 2.06091 R25 2.06391 -0.00002 -0.00013 -0.00019 -0.00032 2.06359 R26 2.06676 0.00004 -0.00011 0.00000 -0.00011 2.06665 R27 2.06289 -0.00007 -0.00010 -0.00031 -0.00041 2.06248 R28 2.06492 0.00003 -0.00012 -0.00005 -0.00018 2.06475 R29 2.06318 0.00001 -0.00010 -0.00007 -0.00016 2.06302 A1 1.95476 -0.00021 0.00021 -0.00090 -0.00069 1.95406 A2 1.94062 -0.00019 -0.00003 -0.00222 -0.00225 1.93837 A3 1.90881 0.00011 -0.00001 0.00021 0.00021 1.90901 A4 1.89422 0.00029 -0.00011 0.00284 0.00273 1.89695 A5 1.89576 0.00002 -0.00003 -0.00024 -0.00027 1.89549 A6 1.86709 -0.00002 -0.00005 0.00042 0.00037 1.86746 A7 1.89705 0.00056 0.00010 0.00340 0.00349 1.90054 A8 1.98420 -0.00044 -0.00006 -0.00359 -0.00365 1.98055 A9 1.87159 0.00000 -0.00002 0.00128 0.00126 1.87285 A10 1.98669 -0.00018 -0.00005 -0.00143 -0.00148 1.98521 A11 1.86875 -0.00007 -0.00006 0.00080 0.00073 1.86948 A12 1.84797 0.00015 0.00009 -0.00016 -0.00007 1.84791 A13 1.95436 -0.00024 0.00020 -0.00094 -0.00075 1.95361 A14 1.93948 -0.00016 -0.00004 -0.00233 -0.00238 1.93711 A15 1.91066 0.00014 0.00002 0.00082 0.00084 1.91150 A16 1.89189 0.00028 -0.00013 0.00148 0.00135 1.89324 A17 1.89737 0.00001 -0.00002 0.00067 0.00065 1.89803 A18 1.86758 -0.00002 -0.00004 0.00043 0.00039 1.86797 A19 1.93151 0.00030 0.00006 0.00231 0.00239 1.93389 A20 1.90101 -0.00014 0.00005 -0.00067 -0.00063 1.90038 A21 1.95522 -0.00006 0.00005 -0.00066 -0.00060 1.95461 A22 1.88108 0.00002 -0.00016 0.00072 0.00056 1.88164 A23 1.90141 -0.00019 -0.00002 -0.00160 -0.00163 1.89978 A24 1.89174 0.00006 0.00000 -0.00009 -0.00008 1.89166 A25 2.00217 -0.00085 0.00032 -0.00300 -0.00270 1.99946 A26 2.14015 0.00043 -0.00016 0.00188 0.00164 2.14179 A27 2.14022 0.00042 -0.00016 0.00181 0.00157 2.14179 A28 1.92808 0.00029 0.00005 0.00084 0.00090 1.92898 A29 1.90221 -0.00013 0.00005 0.00010 0.00014 1.90235 A30 1.95554 -0.00005 0.00005 -0.00062 -0.00057 1.95497 A31 1.88264 0.00002 -0.00016 0.00128 0.00112 1.88376 A32 1.90134 -0.00019 -0.00002 -0.00167 -0.00169 1.89965 A33 1.89229 0.00006 0.00001 0.00015 0.00016 1.89245 A34 1.91620 -0.00032 0.00015 -0.00376 -0.00361 1.91260 A35 1.91766 -0.00015 0.00014 -0.00163 -0.00149 1.91617 A36 1.95721 0.00023 -0.00010 0.00081 0.00071 1.95792 A37 1.87684 0.00034 -0.00001 0.00321 0.00319 1.88003 A38 1.89716 -0.00001 -0.00008 0.00054 0.00045 1.89761 A39 1.89685 -0.00007 -0.00009 0.00101 0.00092 1.89777 A40 1.95949 -0.00021 0.00004 -0.00154 -0.00150 1.95799 A41 1.93746 0.00002 0.00005 0.00016 0.00021 1.93767 A42 1.92067 -0.00005 0.00002 -0.00009 -0.00007 1.92060 A43 1.88967 0.00006 0.00000 -0.00003 -0.00003 1.88964 A44 1.87170 0.00014 -0.00010 0.00083 0.00073 1.87244 A45 1.88198 0.00006 -0.00002 0.00079 0.00076 1.88274 A46 1.95780 -0.00022 0.00001 -0.00161 -0.00161 1.95619 A47 1.92036 -0.00007 0.00003 -0.00030 -0.00028 1.92009 A48 1.93884 0.00007 0.00008 0.00056 0.00064 1.93947 A49 1.87199 0.00015 -0.00010 0.00084 0.00075 1.87274 A50 1.88998 0.00005 0.00001 0.00006 0.00007 1.89005 A51 1.88203 0.00004 -0.00002 0.00054 0.00052 1.88255 A52 1.95101 0.00000 -0.00002 -0.00001 -0.00003 1.95098 A53 1.91663 -0.00008 0.00006 -0.00057 -0.00051 1.91612 A54 1.95161 0.00000 0.00001 0.00014 0.00015 1.95176 A55 1.87510 0.00002 -0.00003 -0.00006 -0.00009 1.87501 A56 1.89100 0.00002 0.00001 0.00039 0.00039 1.89140 A57 1.87531 0.00003 -0.00003 0.00012 0.00009 1.87540 D1 1.00887 0.00008 -0.00050 -0.00051 -0.00101 1.00787 D2 -3.04218 -0.00004 -0.00054 -0.00241 -0.00295 -3.04513 D3 -1.00580 -0.00011 -0.00047 -0.00382 -0.00429 -1.01009 D4 3.13151 0.00018 -0.00052 0.00093 0.00041 3.13192 D5 -0.91955 0.00005 -0.00056 -0.00097 -0.00153 -0.92108 D6 1.11684 -0.00002 -0.00049 -0.00238 -0.00287 1.11396 D7 -1.09364 0.00012 -0.00060 0.00023 -0.00036 -1.09400 D8 1.13849 -0.00001 -0.00063 -0.00167 -0.00230 1.13619 D9 -3.10831 -0.00008 -0.00057 -0.00308 -0.00365 -3.11196 D10 -0.95740 -0.00012 0.00046 -0.00102 -0.00057 -0.95797 D11 1.10813 0.00000 0.00033 0.00109 0.00142 1.10955 D12 -3.08082 -0.00005 0.00041 0.00095 0.00136 -3.07946 D13 -3.10648 0.00005 0.00044 0.00040 0.00083 -3.10564 D14 -1.04094 0.00017 0.00031 0.00252 0.00283 -1.03812 D15 1.05329 0.00012 0.00038 0.00238 0.00276 1.05605 D16 1.15268 -0.00010 0.00057 -0.00149 -0.00093 1.15175 D17 -3.06498 0.00002 0.00044 0.00062 0.00106 -3.06392 D18 -0.97074 -0.00003 0.00051 0.00048 0.00100 -0.96975 D19 -1.00428 -0.00008 0.00050 0.00276 0.00327 -1.00101 D20 -3.12282 -0.00016 0.00056 0.00317 0.00373 -3.11908 D21 1.10125 -0.00013 0.00062 0.00355 0.00417 1.10542 D22 3.04818 0.00020 0.00055 0.00589 0.00643 3.05461 D23 0.92964 0.00011 0.00060 0.00630 0.00690 0.93654 D24 -1.12947 0.00014 0.00067 0.00667 0.00734 -1.12214 D25 1.01223 0.00016 0.00050 0.00638 0.00688 1.01911 D26 -1.10631 0.00008 0.00056 0.00679 0.00735 -1.09896 D27 3.11776 0.00011 0.00062 0.00717 0.00779 3.12555 D28 1.05927 -0.00019 0.00055 0.00621 0.00675 1.06602 D29 3.11997 -0.00006 0.00070 0.00689 0.00759 3.12756 D30 -1.05166 -0.00010 0.00062 0.00758 0.00819 -1.04347 D31 -3.03887 0.00006 0.00059 0.00664 0.00723 -3.03164 D32 -0.97817 0.00019 0.00074 0.00732 0.00806 -0.97010 D33 1.13338 0.00014 0.00066 0.00801 0.00867 1.14205 D34 -0.99086 -0.00003 0.00054 0.00672 0.00726 -0.98359 D35 1.06985 0.00009 0.00070 0.00740 0.00810 1.07795 D36 -3.10179 0.00005 0.00061 0.00809 0.00871 -3.09308 D37 0.95061 0.00012 -0.00046 -0.00256 -0.00301 0.94761 D38 -1.11431 0.00000 -0.00033 -0.00439 -0.00472 -1.11903 D39 3.07633 0.00005 -0.00040 -0.00343 -0.00382 3.07250 D40 3.09635 -0.00004 -0.00047 -0.00509 -0.00556 3.09079 D41 1.03142 -0.00016 -0.00034 -0.00693 -0.00727 1.02415 D42 -1.06113 -0.00011 -0.00041 -0.00596 -0.00638 -1.06750 D43 -1.16261 0.00009 -0.00060 -0.00343 -0.00402 -1.16664 D44 3.05565 -0.00003 -0.00047 -0.00527 -0.00573 3.04992 D45 0.96310 0.00002 -0.00054 -0.00430 -0.00484 0.95826 D46 -0.90605 -0.00001 0.00034 0.00049 0.00083 -0.90522 D47 2.19779 0.00011 0.00026 0.02075 0.02101 2.21879 D48 1.17097 0.00001 0.00033 0.00145 0.00179 1.17276 D49 -2.00838 0.00013 0.00025 0.02171 0.02196 -1.98642 D50 -3.06309 0.00000 0.00024 0.00088 0.00112 -3.06197 D51 0.04075 0.00012 0.00016 0.02114 0.02130 0.06205 D52 0.90840 0.00000 -0.00034 0.00086 0.00052 0.90891 D53 -1.16905 -0.00003 -0.00034 -0.00051 -0.00086 -1.16991 D54 3.06353 0.00000 -0.00025 -0.00050 -0.00075 3.06277 D55 -2.19544 -0.00012 -0.00026 -0.01941 -0.01966 -2.21510 D56 2.01030 -0.00015 -0.00025 -0.02078 -0.02103 1.98926 D57 -0.04031 -0.00012 -0.00017 -0.02076 -0.02093 -0.06124 D58 -1.18527 -0.00001 -0.00020 0.01385 0.01365 -1.17161 D59 0.93257 -0.00007 -0.00013 0.01285 0.01271 0.94529 D60 3.01461 -0.00002 -0.00012 0.01387 0.01375 3.02837 D61 3.01206 0.00015 -0.00044 0.01605 0.01561 3.02767 D62 -1.15329 0.00009 -0.00038 0.01504 0.01467 -1.13862 D63 0.92875 0.00014 -0.00036 0.01606 0.01570 0.94446 D64 0.96148 0.00006 -0.00028 0.01282 0.01253 0.97402 D65 3.07932 0.00000 -0.00022 0.01181 0.01159 3.09091 D66 -1.12182 0.00006 -0.00020 0.01283 0.01263 -1.10919 D67 1.21719 0.00014 0.00053 0.00541 0.00594 1.22313 D68 -2.98364 0.00014 0.00043 0.00522 0.00566 -2.97798 D69 -0.90085 0.00018 0.00047 0.00606 0.00652 -0.89433 D70 -2.98107 -0.00013 0.00078 0.00186 0.00264 -2.97843 D71 -0.89871 -0.00013 0.00068 0.00168 0.00236 -0.89635 D72 1.18408 -0.00009 0.00072 0.00251 0.00322 1.18730 D73 -0.93030 0.00000 0.00063 0.00479 0.00542 -0.92488 D74 1.15207 -0.00001 0.00053 0.00460 0.00513 1.15720 D75 -3.04834 0.00004 0.00056 0.00543 0.00600 -3.04234 D76 1.08133 0.00000 0.00019 0.01135 0.01153 1.09286 D77 -3.12242 -0.00002 0.00017 0.01089 0.01106 -3.11136 D78 -1.04234 -0.00003 0.00018 0.01076 0.01094 -1.03140 D79 -1.04055 0.00026 0.00012 0.01518 0.01530 -1.02525 D80 1.03888 0.00024 0.00011 0.01473 0.01483 1.05372 D81 3.11896 0.00023 0.00012 0.01459 0.01471 3.13367 D82 -3.07835 -0.00009 0.00023 0.01052 0.01075 -3.06760 D83 -0.99892 -0.00011 0.00022 0.01006 0.01028 -0.98863 D84 1.08116 -0.00012 0.00023 0.00992 0.01015 1.09132 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.042241 0.001800 NO RMS Displacement 0.008718 0.001200 NO Predicted change in Energy=-3.839997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001372 0.003847 0.000133 2 6 0 -0.005806 -0.008616 1.534309 3 6 0 1.443593 -0.021087 2.037867 4 6 0 2.231452 -1.221810 1.489959 5 6 0 2.157807 -1.268799 -0.018084 6 6 0 0.757602 -1.201027 -0.580741 7 1 0 0.234705 -2.121353 -0.296287 8 1 0 0.816802 -1.160505 -1.667416 9 8 0 3.137755 -1.335697 -0.716252 10 1 0 1.784913 -2.145278 1.876364 11 1 0 3.277856 -1.194375 1.790447 12 1 0 1.478295 -0.053070 3.126875 13 1 0 1.946448 0.900705 1.728042 14 6 0 -0.875518 1.118068 2.158586 15 6 0 -2.334303 0.947865 1.713965 16 1 0 -2.461955 1.121930 0.645003 17 1 0 -2.699639 -0.056703 1.943658 18 1 0 -2.971080 1.663904 2.237554 19 6 0 -0.838775 1.014999 3.689007 20 1 0 0.136160 1.287190 4.094960 21 1 0 -1.573831 1.693462 4.127017 22 1 0 -1.078141 0.001046 4.021593 23 6 0 -0.395588 2.514468 1.747578 24 1 0 -0.472126 2.668083 0.669738 25 1 0 -1.013171 3.275042 2.231239 26 1 0 0.638697 2.692935 2.047937 27 1 0 -0.467011 -0.955753 1.851774 28 1 0 -1.014241 0.003097 -0.396444 29 1 0 0.482242 0.921420 -0.353374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534243 0.000000 3 C 2.496594 1.534433 0.000000 4 C 2.948741 2.545413 1.537095 0.000000 5 C 2.504031 2.946049 2.508748 1.510570 0.000000 6 C 1.536561 2.545205 2.952956 2.541744 1.510547 7 H 2.158422 2.805813 3.364640 2.826102 2.121926 8 H 2.191201 3.500653 3.926864 3.460348 2.128455 9 O 3.484894 4.087560 3.490495 2.387828 1.205077 10 H 3.364520 2.808736 2.157491 1.096128 2.120424 11 H 3.921263 3.500581 2.191425 1.089040 2.128575 12 H 3.458476 2.177338 1.090030 2.147718 3.439549 13 H 2.751971 2.162335 1.094785 2.154758 2.792915 14 C 2.582508 1.554200 2.586604 3.946562 4.431262 15 C 3.046928 2.523693 3.913601 5.060018 5.300250 16 H 2.780997 2.846342 4.301146 5.313674 5.243803 17 H 3.328125 2.725182 4.144456 5.087138 5.377025 18 H 4.073980 3.476309 4.729524 5.996047 6.324091 19 C 3.916129 2.526727 3.001490 4.389239 5.285618 20 H 4.293338 2.873361 2.766334 4.179876 5.247596 21 H 4.729402 3.475329 4.050812 5.471112 6.315218 22 H 4.163832 2.708612 3.208551 4.342575 5.329433 23 C 3.084535 2.561907 3.145774 4.574656 4.893924 24 H 2.787602 2.851254 3.573987 4.807635 4.784211 25 H 4.087524 3.504698 4.115525 5.594529 5.980054 26 H 3.439604 2.824460 2.830878 4.263031 4.719266 27 H 2.137473 1.100255 2.135096 2.735579 3.237906 28 H 1.090295 2.178275 3.459393 3.948852 3.438425 29 H 1.094598 2.160209 2.744184 3.324311 2.777948 6 7 8 9 10 6 C 0.000000 7 H 1.096055 0.000000 8 H 1.089041 1.772586 0.000000 9 O 2.387808 3.036664 2.514404 0.000000 10 H 2.825658 2.669106 3.803339 3.034346 0.000000 11 H 3.460384 3.804539 4.244378 2.514585 1.772139 12 H 3.947609 4.188359 4.964797 4.378192 2.456650 13 H 3.340825 4.020051 4.129627 3.520693 3.053867 14 C 3.943247 4.213413 4.763836 5.512896 4.219830 15 C 4.409454 4.478953 5.080199 6.408122 5.153818 16 H 4.155011 4.321676 4.615954 6.264958 5.497889 17 H 4.431093 4.229717 5.159805 6.541110 4.947512 18 H 5.482124 5.570061 6.129773 7.418924 6.104080 19 C 5.068524 5.183786 6.013736 6.383171 4.489628 20 H 5.332879 5.559760 6.297576 6.247949 4.407084 21 H 5.998052 6.114674 6.887359 7.404871 5.575170 22 H 5.098667 4.987207 6.107768 6.481345 4.172025 23 C 4.533852 5.105437 5.161153 5.777434 5.146299 24 H 4.248051 4.936751 4.667087 5.566189 5.451477 25 H 5.574770 6.088240 6.182426 6.868538 6.110243 26 H 4.699683 5.369913 5.355797 5.487796 4.975093 27 H 2.734404 2.542675 3.751639 4.442235 2.546906 28 H 2.150187 2.466412 2.514370 4.374210 4.197193 29 H 2.152278 3.053359 2.484562 3.503999 4.009154 11 12 13 14 15 11 H 0.000000 12 H 2.515360 0.000000 13 H 2.483123 1.756584 0.000000 14 C 4.767959 2.801710 2.862884 0.000000 15 C 6.007609 4.187372 4.281033 1.534507 0.000000 16 H 6.294659 4.802695 4.544879 2.192654 1.090539 17 H 6.086725 4.342252 4.748604 2.180298 1.093337 18 H 6.886135 4.851374 5.002415 2.166922 1.091944 19 C 5.043066 2.612580 3.408212 1.534327 2.478286 20 H 4.619437 2.129509 3.004799 2.191264 3.447821 21 H 6.110486 3.655972 4.333118 2.166435 2.637623 22 H 5.038031 2.709025 3.901013 2.181648 2.792768 23 C 5.220301 3.464989 2.844248 1.532708 2.492787 24 H 5.498811 4.152870 3.176968 2.186765 2.741763 25 H 6.211513 4.252751 3.827535 2.162583 2.725567 26 H 4.705596 3.067503 2.241569 2.187532 3.463457 27 H 3.752962 2.494981 3.047380 2.135824 2.670119 28 H 4.963721 4.316209 3.752974 2.791162 2.662513 29 H 4.109502 3.748851 2.544920 2.862189 3.493926 16 17 18 19 20 16 H 0.000000 17 H 1.769795 0.000000 18 H 1.757602 1.766506 0.000000 19 C 3.451392 2.767238 2.659797 0.000000 20 H 4.322004 3.804722 3.639617 1.090589 0.000000 21 H 3.638659 3.016219 2.350160 1.092004 1.757884 22 H 3.817419 2.636362 3.087250 1.093623 1.770332 23 C 2.724831 3.458036 2.756210 2.492783 2.701698 24 H 2.520043 3.742879 3.116279 3.461661 3.742863 25 H 3.041548 3.745318 2.535590 2.695050 2.957360 26 H 3.748376 4.326184 3.758370 2.773355 2.533568 27 H 3.122958 2.408602 3.644419 2.719834 3.229008 28 H 2.105296 2.884479 3.677695 4.212558 4.810928 29 H 3.115326 4.044434 4.380596 4.253785 4.476744 21 22 23 24 25 21 H 0.000000 22 H 1.766662 0.000000 23 C 2.779215 3.457501 0.000000 24 H 3.757182 4.326115 1.091418 0.000000 25 H 2.531741 3.732110 1.092616 1.760516 0.000000 26 H 3.196373 3.753548 1.091701 1.770304 1.760998 27 H 3.663349 2.448889 3.472519 3.811747 4.282746 28 H 4.861294 4.418499 3.359545 2.921092 4.196468 29 H 4.989729 4.735211 2.778918 2.237947 3.802108 26 27 28 29 26 H 0.000000 27 H 3.817589 0.000000 28 H 3.992797 2.504663 0.000000 29 H 2.988149 3.047546 1.756312 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387450 -1.244669 0.106263 2 6 0 0.370625 0.003220 -0.364904 3 6 0 -0.387507 1.251925 0.104623 4 6 0 -1.835883 1.271467 -0.409659 5 6 0 -2.556545 -0.001248 -0.031946 6 6 0 -1.832496 -1.270268 -0.415470 7 1 0 -1.815721 -1.331687 -1.509674 8 1 0 -2.390111 -2.123185 -0.031274 9 8 0 -3.614249 -0.003982 0.545519 10 1 0 -1.823011 1.337403 -1.503727 11 1 0 -2.395238 2.121177 -0.020915 12 1 0 0.110919 2.160936 -0.232179 13 1 0 -0.402232 1.281043 1.198922 14 6 0 1.874310 -0.000612 0.028102 15 6 0 2.571806 -1.204927 -0.618299 16 1 0 2.222396 -2.152638 -0.207165 17 1 0 2.408248 -1.219178 -1.699239 18 1 0 3.648292 -1.152433 -0.442905 19 6 0 2.552429 1.270450 -0.499834 20 1 0 2.223683 2.162612 0.034352 21 1 0 3.634599 1.196664 -0.373588 22 1 0 2.347883 1.413055 -1.564652 23 6 0 2.075516 -0.071780 1.545878 24 1 0 1.675631 -0.997001 1.964509 25 1 0 3.142454 -0.041193 1.779367 26 1 0 1.604087 0.769398 2.057722 27 1 0 0.347009 0.004647 -1.464905 28 1 0 0.117128 -2.155245 -0.217764 29 1 0 -0.410847 -1.263862 1.200442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2029765 0.6483668 0.5867805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 666.0211488633 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.73D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002061 -0.000019 -0.000078 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062401261 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104104 -0.000311287 -0.000121367 2 6 0.000256498 -0.000026956 -0.000188176 3 6 0.000067137 -0.000293158 0.000012181 4 6 -0.000459283 0.001115414 0.000361288 5 6 -0.000356165 -0.002018385 0.000256476 6 6 -0.000592870 0.001021202 0.000275025 7 1 0.000226949 -0.000106510 -0.000010531 8 1 0.000022097 0.000006774 -0.000198667 9 8 0.000964556 0.000367752 -0.000676972 10 1 0.000079992 -0.000107974 -0.000211211 11 1 0.000196645 0.000025545 0.000042686 12 1 -0.000046527 -0.000037413 0.000031186 13 1 0.000013797 0.000063141 0.000029720 14 6 -0.000066818 0.000010718 0.000050268 15 6 -0.000003510 0.000134740 0.000107460 16 1 -0.000048451 0.000009052 0.000071118 17 1 0.000016406 -0.000061333 0.000061399 18 1 -0.000095181 0.000068738 0.000065428 19 6 -0.000136239 0.000121940 -0.000126103 20 1 0.000059161 0.000064411 -0.000028905 21 1 -0.000135295 0.000030393 0.000052157 22 1 0.000020219 -0.000075482 0.000002100 23 6 -0.000101572 -0.000033388 0.000055947 24 1 -0.000063961 0.000028976 -0.000036498 25 1 -0.000058065 0.000024628 0.000099895 26 1 0.000056651 0.000004660 -0.000025860 27 1 -0.000020358 -0.000068128 0.000045594 28 1 0.000078672 -0.000017883 -0.000003537 29 1 0.000021410 0.000059808 0.000007898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018385 RMS 0.000332007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149802 RMS 0.000156281 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.27D-05 DEPred=-3.84D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.6364D-01 2.5690D-01 Trust test= 8.52D-01 RLast= 8.56D-02 DXMaxT set to 3.35D-01 ITU= 1 1 0 Eigenvalues --- 0.00182 0.00299 0.00334 0.00340 0.00512 Eigenvalues --- 0.00601 0.00704 0.01108 0.02189 0.02450 Eigenvalues --- 0.03668 0.04135 0.04295 0.04440 0.04533 Eigenvalues --- 0.04819 0.04903 0.04948 0.05342 0.05361 Eigenvalues --- 0.05367 0.05572 0.05595 0.05626 0.05628 Eigenvalues --- 0.05760 0.05887 0.06337 0.07546 0.08135 Eigenvalues --- 0.08184 0.09059 0.09146 0.09266 0.09735 Eigenvalues --- 0.12337 0.14160 0.14413 0.14666 0.15906 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16049 0.16718 0.17614 Eigenvalues --- 0.20730 0.24994 0.27382 0.27528 0.28122 Eigenvalues --- 0.28829 0.29062 0.29122 0.29270 0.29596 Eigenvalues --- 0.30546 0.30793 0.33408 0.33983 0.34039 Eigenvalues --- 0.34107 0.34121 0.34223 0.34246 0.34327 Eigenvalues --- 0.34370 0.34418 0.34466 0.34489 0.34595 Eigenvalues --- 0.34596 0.34602 0.34620 0.35033 0.35051 Eigenvalues --- 0.93327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02920859D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82889 0.17111 Iteration 1 RMS(Cart)= 0.02236287 RMS(Int)= 0.00016029 Iteration 2 RMS(Cart)= 0.00021621 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89930 0.00017 0.00019 -0.00123 -0.00104 2.89826 R2 2.90368 -0.00005 0.00007 -0.00059 -0.00051 2.90317 R3 2.06036 -0.00007 -0.00009 0.00009 0.00000 2.06036 R4 2.06849 0.00006 0.00007 -0.00034 -0.00028 2.06821 R5 2.89966 0.00003 0.00014 -0.00124 -0.00110 2.89856 R6 2.93701 0.00071 0.00031 0.00089 0.00120 2.93821 R7 2.07918 0.00008 0.00011 -0.00057 -0.00046 2.07872 R8 2.90469 -0.00006 -0.00001 -0.00005 -0.00005 2.90463 R9 2.05986 0.00003 -0.00002 0.00001 -0.00001 2.05985 R10 2.06884 0.00004 0.00003 -0.00017 -0.00015 2.06870 R11 2.85456 0.00030 -0.00056 0.00441 0.00384 2.85840 R12 2.07138 0.00000 -0.00004 0.00005 0.00002 2.07140 R13 2.05799 0.00020 0.00011 -0.00035 -0.00023 2.05776 R14 2.85452 0.00035 -0.00055 0.00437 0.00382 2.85834 R15 2.27727 0.00115 0.00080 -0.00454 -0.00374 2.27353 R16 2.07124 -0.00002 -0.00003 0.00002 -0.00002 2.07123 R17 2.05799 0.00020 0.00011 -0.00034 -0.00023 2.05776 R18 2.89980 0.00001 0.00009 -0.00031 -0.00022 2.89958 R19 2.89946 -0.00012 0.00008 -0.00064 -0.00056 2.89890 R20 2.89640 -0.00003 -0.00011 0.00059 0.00048 2.89687 R21 2.06082 -0.00006 -0.00004 -0.00008 -0.00012 2.06070 R22 2.06611 0.00005 0.00006 -0.00033 -0.00027 2.06584 R23 2.06348 0.00014 0.00007 -0.00019 -0.00012 2.06335 R24 2.06091 0.00006 -0.00003 0.00015 0.00012 2.06104 R25 2.06359 0.00013 0.00005 -0.00012 -0.00007 2.06352 R26 2.06665 0.00006 0.00002 -0.00010 -0.00008 2.06657 R27 2.06248 0.00005 0.00007 -0.00038 -0.00031 2.06217 R28 2.06475 0.00009 0.00003 -0.00010 -0.00007 2.06467 R29 2.06302 0.00006 0.00003 -0.00013 -0.00011 2.06291 A1 1.95406 0.00008 0.00012 0.00045 0.00056 1.95463 A2 1.93837 -0.00004 0.00039 -0.00195 -0.00156 1.93681 A3 1.90901 0.00000 -0.00004 -0.00024 -0.00028 1.90873 A4 1.89695 -0.00004 -0.00047 0.00176 0.00130 1.89825 A5 1.89549 -0.00002 0.00005 -0.00016 -0.00011 1.89539 A6 1.86746 0.00001 -0.00006 0.00016 0.00010 1.86755 A7 1.90054 -0.00009 -0.00060 0.00133 0.00071 1.90125 A8 1.98055 0.00021 0.00063 -0.00156 -0.00093 1.97962 A9 1.87285 -0.00002 -0.00021 0.00187 0.00166 1.87451 A10 1.98521 -0.00001 0.00025 -0.00100 -0.00074 1.98447 A11 1.86948 -0.00004 -0.00012 -0.00007 -0.00019 1.86929 A12 1.84791 -0.00006 0.00001 -0.00036 -0.00036 1.84755 A13 1.95361 0.00003 0.00013 0.00041 0.00052 1.95413 A14 1.93711 -0.00009 0.00041 -0.00290 -0.00249 1.93462 A15 1.91150 0.00004 -0.00014 0.00087 0.00072 1.91222 A16 1.89324 0.00001 -0.00023 0.00043 0.00020 1.89344 A17 1.89803 -0.00001 -0.00011 0.00103 0.00092 1.89895 A18 1.86797 0.00001 -0.00007 0.00021 0.00015 1.86811 A19 1.93389 0.00035 -0.00041 0.00717 0.00675 1.94064 A20 1.90038 0.00002 0.00011 -0.00011 0.00001 1.90039 A21 1.95461 -0.00005 0.00010 -0.00156 -0.00146 1.95316 A22 1.88164 -0.00025 -0.00010 -0.00247 -0.00257 1.87907 A23 1.89978 -0.00012 0.00028 -0.00233 -0.00204 1.89774 A24 1.89166 0.00003 0.00001 -0.00091 -0.00091 1.89075 A25 1.99946 -0.00039 0.00046 -0.00117 -0.00077 1.99869 A26 2.14179 0.00018 -0.00028 0.00047 0.00017 2.14196 A27 2.14179 0.00020 -0.00027 0.00047 0.00018 2.14197 A28 1.92898 0.00026 -0.00015 0.00492 0.00476 1.93374 A29 1.90235 0.00003 -0.00002 0.00091 0.00089 1.90324 A30 1.95497 0.00000 0.00010 -0.00139 -0.00129 1.95368 A31 1.88376 -0.00020 -0.00019 -0.00155 -0.00176 1.88200 A32 1.89965 -0.00012 0.00029 -0.00241 -0.00211 1.89754 A33 1.89245 0.00002 -0.00003 -0.00059 -0.00062 1.89183 A34 1.91260 0.00017 0.00062 -0.00109 -0.00047 1.91212 A35 1.91617 0.00001 0.00025 -0.00090 -0.00065 1.91552 A36 1.95792 0.00002 -0.00012 0.00164 0.00152 1.95944 A37 1.88003 -0.00016 -0.00055 0.00086 0.00031 1.88034 A38 1.89761 -0.00005 -0.00008 -0.00019 -0.00027 1.89734 A39 1.89777 -0.00001 -0.00016 -0.00032 -0.00048 1.89729 A40 1.95799 0.00008 0.00026 -0.00079 -0.00053 1.95746 A41 1.93767 -0.00008 -0.00004 -0.00016 -0.00020 1.93747 A42 1.92060 0.00001 0.00001 -0.00007 -0.00006 1.92054 A43 1.88964 0.00002 0.00001 0.00023 0.00024 1.88988 A44 1.87244 -0.00004 -0.00013 0.00034 0.00022 1.87265 A45 1.88274 0.00001 -0.00013 0.00051 0.00038 1.88312 A46 1.95619 -0.00008 0.00027 -0.00184 -0.00157 1.95463 A47 1.92009 0.00001 0.00005 -0.00014 -0.00009 1.91999 A48 1.93947 -0.00001 -0.00011 0.00059 0.00048 1.93996 A49 1.87274 0.00004 -0.00013 0.00077 0.00064 1.87337 A50 1.89005 0.00004 -0.00001 0.00027 0.00026 1.89031 A51 1.88255 0.00000 -0.00009 0.00044 0.00035 1.88290 A52 1.95098 0.00002 0.00000 0.00008 0.00009 1.95107 A53 1.91612 -0.00007 0.00009 -0.00083 -0.00074 1.91538 A54 1.95176 0.00002 -0.00003 0.00031 0.00029 1.95205 A55 1.87501 0.00002 0.00002 -0.00010 -0.00008 1.87493 A56 1.89140 -0.00001 -0.00007 0.00044 0.00038 1.89177 A57 1.87540 0.00002 -0.00002 0.00008 0.00007 1.87547 D1 1.00787 -0.00005 0.00017 0.00195 0.00212 1.00998 D2 -3.04513 0.00003 0.00050 0.00049 0.00100 -3.04413 D3 -1.01009 0.00005 0.00073 0.00036 0.00110 -1.00899 D4 3.13192 -0.00007 -0.00007 0.00314 0.00307 3.13499 D5 -0.92108 0.00000 0.00026 0.00169 0.00195 -0.91913 D6 1.11396 0.00003 0.00049 0.00156 0.00205 1.11601 D7 -1.09400 -0.00008 0.00006 0.00202 0.00208 -1.09192 D8 1.13619 -0.00001 0.00039 0.00056 0.00096 1.13715 D9 -3.11196 0.00002 0.00062 0.00043 0.00106 -3.11090 D10 -0.95797 -0.00003 0.00010 0.00294 0.00306 -0.95491 D11 1.10955 -0.00010 -0.00024 0.00453 0.00429 1.11384 D12 -3.07946 -0.00006 -0.00023 0.00352 0.00329 -3.07617 D13 -3.10564 0.00000 -0.00014 0.00388 0.00375 -3.10190 D14 -1.03812 -0.00007 -0.00048 0.00546 0.00498 -1.03314 D15 1.05605 -0.00003 -0.00047 0.00445 0.00398 1.06003 D16 1.15175 0.00001 0.00016 0.00282 0.00299 1.15474 D17 -3.06392 -0.00006 -0.00018 0.00441 0.00423 -3.05969 D18 -0.96975 -0.00002 -0.00017 0.00340 0.00323 -0.96652 D19 -1.00101 0.00010 -0.00056 0.00137 0.00081 -1.00021 D20 -3.11908 0.00012 -0.00064 0.00257 0.00193 -3.11715 D21 1.10542 0.00014 -0.00071 0.00352 0.00280 1.10823 D22 3.05461 -0.00010 -0.00110 0.00314 0.00204 3.05665 D23 0.93654 -0.00008 -0.00118 0.00435 0.00316 0.93971 D24 -1.12214 -0.00006 -0.00126 0.00529 0.00404 -1.11810 D25 1.01911 0.00001 -0.00118 0.00419 0.00301 1.02212 D26 -1.09896 0.00003 -0.00126 0.00540 0.00414 -1.09482 D27 3.12555 0.00005 -0.00133 0.00635 0.00501 3.13056 D28 1.06602 0.00012 -0.00116 0.03315 0.03200 1.09802 D29 3.12756 0.00003 -0.00130 0.03301 0.03172 -3.12390 D30 -1.04347 0.00005 -0.00140 0.03307 0.03167 -1.01179 D31 -3.03164 0.00017 -0.00124 0.03282 0.03157 -3.00007 D32 -0.97010 0.00008 -0.00138 0.03268 0.03129 -0.93881 D33 1.14205 0.00009 -0.00148 0.03274 0.03124 1.17330 D34 -0.98359 0.00007 -0.00124 0.03195 0.03071 -0.95288 D35 1.07795 -0.00001 -0.00139 0.03181 0.03043 1.10838 D36 -3.09308 0.00000 -0.00149 0.03187 0.03038 -3.06270 D37 0.94761 0.00002 0.00051 -0.00811 -0.00761 0.93999 D38 -1.11903 0.00011 0.00081 -0.00929 -0.00849 -1.12752 D39 3.07250 0.00009 0.00065 -0.00710 -0.00645 3.06605 D40 3.09079 -0.00005 0.00095 -0.01121 -0.01026 3.08052 D41 1.02415 0.00003 0.00124 -0.01238 -0.01114 1.01301 D42 -1.06750 0.00001 0.00109 -0.01020 -0.00911 -1.07661 D43 -1.16664 -0.00004 0.00069 -0.01016 -0.00948 -1.17612 D44 3.04992 0.00004 0.00098 -0.01134 -0.01036 3.03956 D45 0.95826 0.00002 0.00083 -0.00915 -0.00832 0.94994 D46 -0.90522 0.00032 -0.00014 0.01606 0.01592 -0.88930 D47 2.21879 -0.00014 -0.00359 0.00185 -0.00174 2.21706 D48 1.17276 0.00040 -0.00031 0.01857 0.01825 1.19101 D49 -1.98642 -0.00006 -0.00376 0.00436 0.00060 -1.98582 D50 -3.06197 0.00023 -0.00019 0.01487 0.01467 -3.04729 D51 0.06205 -0.00023 -0.00364 0.00066 -0.00298 0.05907 D52 0.90891 -0.00034 -0.00009 -0.01409 -0.01417 0.89474 D53 -1.16991 -0.00041 0.00015 -0.01709 -0.01694 -1.18685 D54 3.06277 -0.00025 0.00013 -0.01422 -0.01409 3.04868 D55 -2.21510 0.00011 0.00336 0.00012 0.00348 -2.21162 D56 1.98926 0.00005 0.00360 -0.00289 0.00072 1.98998 D57 -0.06124 0.00021 0.00358 -0.00002 0.00356 -0.05768 D58 -1.17161 -0.00004 -0.00234 0.01078 0.00844 -1.16317 D59 0.94529 -0.00001 -0.00218 0.01042 0.00824 0.95353 D60 3.02837 -0.00004 -0.00235 0.01091 0.00855 3.03692 D61 3.02767 -0.00006 -0.00267 0.01198 0.00931 3.03698 D62 -1.13862 -0.00003 -0.00251 0.01162 0.00911 -1.12951 D63 0.94446 -0.00006 -0.00269 0.01211 0.00942 0.95388 D64 0.97402 0.00007 -0.00214 0.01199 0.00985 0.98386 D65 3.09091 0.00009 -0.00198 0.01163 0.00965 3.10056 D66 -1.10919 0.00006 -0.00216 0.01212 0.00996 -1.09924 D67 1.22313 0.00000 -0.00102 0.01326 0.01224 1.23537 D68 -2.97798 0.00000 -0.00097 0.01294 0.01197 -2.96601 D69 -0.89433 0.00000 -0.00112 0.01378 0.01266 -0.88167 D70 -2.97843 0.00012 -0.00045 0.01194 0.01149 -2.96694 D71 -0.89635 0.00012 -0.00040 0.01162 0.01122 -0.88513 D72 1.18730 0.00012 -0.00055 0.01246 0.01191 1.19921 D73 -0.92488 -0.00004 -0.00093 0.01201 0.01108 -0.91380 D74 1.15720 -0.00003 -0.00088 0.01169 0.01081 1.16801 D75 -3.04234 -0.00003 -0.00103 0.01253 0.01150 -3.03083 D76 1.09286 0.00010 -0.00197 0.01900 0.01703 1.10989 D77 -3.11136 0.00009 -0.00189 0.01838 0.01649 -3.09487 D78 -1.03140 0.00008 -0.00187 0.01814 0.01627 -1.01514 D79 -1.02525 -0.00010 -0.00262 0.01945 0.01683 -1.00842 D80 1.05372 -0.00011 -0.00254 0.01883 0.01629 1.07001 D81 3.13367 -0.00012 -0.00252 0.01859 0.01607 -3.13345 D82 -3.06760 0.00012 -0.00184 0.01871 0.01687 -3.05073 D83 -0.98863 0.00011 -0.00176 0.01809 0.01633 -0.97230 D84 1.09132 0.00010 -0.00174 0.01785 0.01611 1.10743 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.088807 0.001800 NO RMS Displacement 0.022364 0.001200 NO Predicted change in Energy=-3.067144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014734 0.019024 -0.003311 2 6 0 -0.008551 -0.009200 1.529948 3 6 0 1.434484 -0.036059 2.049204 4 6 0 2.221871 -1.235164 1.497170 5 6 0 2.162054 -1.279797 -0.013590 6 6 0 0.766604 -1.185642 -0.589532 7 1 0 0.231454 -2.104739 -0.324588 8 1 0 0.839318 -1.131023 -1.674648 9 8 0 3.146627 -1.346286 -0.701808 10 1 0 1.771114 -2.160007 1.875326 11 1 0 3.266035 -1.212166 1.805283 12 1 0 1.454113 -0.081435 3.138108 13 1 0 1.946272 0.886604 1.757393 14 6 0 -0.877103 1.118390 2.155783 15 6 0 -2.339958 0.936060 1.730145 16 1 0 -2.479362 1.092225 0.659949 17 1 0 -2.698920 -0.065799 1.980141 18 1 0 -2.973365 1.658525 2.248836 19 6 0 -0.820842 1.027224 3.686067 20 1 0 0.154400 1.319720 4.077058 21 1 0 -1.562411 1.696121 4.127706 22 1 0 -1.037985 0.011803 4.029122 23 6 0 -0.411234 2.515096 1.728997 24 1 0 -0.517676 2.666542 0.653558 25 1 0 -1.017446 3.274861 2.227988 26 1 0 0.630299 2.696601 2.000942 27 1 0 -0.479586 -0.955471 1.834444 28 1 0 -0.997286 0.031905 -0.408771 29 1 0 0.506859 0.936075 -0.341916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533695 0.000000 3 C 2.496305 1.533851 0.000000 4 C 2.948878 2.545358 1.537066 0.000000 5 C 2.509586 2.951009 2.516219 1.512602 0.000000 6 C 1.536289 2.545010 2.954747 2.544520 1.512566 7 H 2.158832 2.808592 3.370698 2.834911 2.122372 8 H 2.189957 3.499543 3.926861 3.461607 2.128586 9 O 3.487223 4.089460 3.495167 2.388102 1.203100 10 H 3.370805 2.812911 2.157478 1.096138 2.120285 11 H 3.918902 3.499407 2.190275 1.088917 2.128766 12 H 3.456937 2.175036 1.090026 2.147841 3.445352 13 H 2.753836 2.162297 1.094708 2.155358 2.806463 14 C 2.581795 1.554835 2.586029 3.946724 4.437787 15 C 3.064376 2.523698 3.910655 5.057546 5.312132 16 H 2.795029 2.841644 4.303631 5.312181 5.255748 17 H 3.362320 2.728363 4.134088 5.080833 5.392385 18 H 4.085200 3.476812 4.726584 5.994073 6.334416 19 C 3.914865 2.526429 2.982682 4.378102 5.282753 20 H 4.284942 2.877560 2.754804 4.178240 5.246100 21 H 4.729201 3.474327 4.037574 5.461954 6.314908 22 H 4.167587 2.702969 3.167881 4.311886 5.315260 23 C 3.068015 2.563950 3.165059 4.588184 4.905061 24 H 2.779261 2.861269 3.614251 4.841499 4.816600 25 H 4.079775 3.505736 4.123847 5.600678 5.989891 26 H 3.400790 2.819809 2.848942 4.271494 4.713422 27 H 2.138068 1.100010 2.134269 2.736759 3.240167 28 H 1.090297 2.176676 3.458289 3.949816 3.443567 29 H 1.094451 2.159414 2.742806 3.322316 2.785239 6 7 8 9 10 6 C 0.000000 7 H 1.096046 0.000000 8 H 1.088921 1.772084 0.000000 9 O 2.388080 3.035750 2.513251 0.000000 10 H 2.834423 2.685746 3.811741 3.032458 0.000000 11 H 3.461647 3.813360 4.243283 2.513514 1.771468 12 H 3.948068 4.192722 4.964094 4.382854 2.452666 13 H 3.345725 4.027825 4.132199 3.531900 3.053920 14 C 3.942980 4.215413 4.762160 5.516418 4.223695 15 C 4.419643 4.481133 5.096395 6.420757 5.148556 16 H 4.157664 4.305626 4.626749 6.281120 5.488233 17 H 4.457255 4.249252 5.197241 6.557661 4.937398 18 H 5.489351 5.572748 6.140997 7.428963 6.101703 19 C 5.069271 5.196333 6.012606 6.373995 4.489484 20 H 5.331857 5.577396 6.289465 6.236872 4.423787 21 H 5.998433 6.122696 6.886825 7.399695 5.572731 22 H 5.101213 5.004599 6.112553 6.460424 4.152906 23 C 4.523089 5.096384 5.142262 5.785971 5.161457 24 H 4.246643 4.927787 4.656552 5.600618 5.479677 25 H 5.569321 6.084036 6.171706 6.875915 6.118679 26 H 4.669148 5.349769 5.310777 5.475555 4.990379 27 H 2.735256 2.547119 3.752873 4.442380 2.553082 28 H 2.150907 2.466198 2.515543 4.376905 4.205427 29 H 2.151852 3.053309 2.481853 3.508143 4.012510 11 12 13 14 15 11 H 0.000000 12 H 2.517546 0.000000 13 H 2.479698 1.756614 0.000000 14 C 4.766543 2.799841 2.860749 0.000000 15 C 6.003972 4.172844 4.286601 1.534391 0.000000 16 H 6.295362 4.794890 4.564306 2.192131 1.090477 17 H 6.076629 4.311475 4.747051 2.179948 1.093194 18 H 6.882420 4.839506 5.004018 2.166729 1.091878 19 C 5.025414 2.589364 3.375867 1.534029 2.478236 20 H 4.610171 2.129347 2.962978 2.189938 3.446305 21 H 6.096366 3.638465 4.310981 2.166079 2.632597 22 H 4.996813 2.648235 3.851209 2.181700 2.799050 23 C 5.236468 3.493864 2.865418 1.532960 2.492655 24 H 5.539613 4.196703 3.233832 2.186925 2.733920 25 H 6.217740 4.266338 3.835212 2.162238 2.732558 26 H 4.718458 3.112764 2.251042 2.187918 3.463418 27 H 3.754520 2.490516 3.046959 2.135926 2.655137 28 H 4.962424 4.313068 3.753306 2.787801 2.682393 29 H 4.103469 3.747424 2.545870 2.861310 3.521052 16 17 18 19 20 16 H 0.000000 17 H 1.769783 0.000000 18 H 1.757639 1.766581 0.000000 19 C 3.451421 2.762619 2.664119 0.000000 20 H 4.320311 3.802389 3.638695 1.090653 0.000000 21 H 3.637420 3.001342 2.349969 1.091967 1.758319 22 H 3.820498 2.638759 3.102710 1.093581 1.770516 23 C 2.728475 3.457976 2.751084 2.492321 2.694857 24 H 2.515298 3.739430 3.097001 3.460547 3.739782 25 H 3.059386 3.748172 2.537439 2.686358 2.935108 26 H 3.747302 4.326082 3.758384 2.780697 2.536246 27 H 3.093800 2.395451 3.636430 2.734236 3.256954 28 H 2.112579 2.934622 3.689669 4.217760 4.807027 29 H 3.153669 4.083224 4.398396 4.242140 4.449578 21 22 23 24 25 21 H 0.000000 22 H 1.766825 0.000000 23 C 2.783834 3.456858 0.000000 24 H 3.755382 4.325829 1.091254 0.000000 25 H 2.529493 3.727204 1.092579 1.760299 0.000000 26 H 3.214353 3.755640 1.091645 1.770366 1.760965 27 H 3.669128 2.462526 3.472841 3.809845 4.282508 28 H 4.865039 4.438125 3.328625 2.880952 4.179674 29 H 4.983680 4.727240 2.761319 2.243916 3.794448 26 27 28 29 26 H 0.000000 27 H 3.820628 0.000000 28 H 3.944155 2.504983 0.000000 29 H 2.933202 3.047550 1.756258 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386752 -1.243945 0.108042 2 6 0 0.370306 0.003333 -0.364592 3 6 0 -0.385559 1.252359 0.105833 4 6 0 -1.835429 1.272985 -0.404092 5 6 0 -2.562424 -0.001557 -0.036686 6 6 0 -1.831858 -1.271518 -0.412623 7 1 0 -1.816723 -1.338732 -1.506502 8 1 0 -2.388221 -2.122963 -0.023716 9 8 0 -3.617519 -0.004975 0.541425 10 1 0 -1.825864 1.346984 -1.497688 11 1 0 -2.393284 2.120290 -0.008349 12 1 0 0.113712 2.159304 -0.235248 13 1 0 -0.395904 1.284115 1.200032 14 6 0 1.874900 -0.001326 0.027438 15 6 0 2.580127 -1.180199 -0.656134 16 1 0 2.231405 -2.142368 -0.279617 17 1 0 2.422369 -1.157579 -1.737649 18 1 0 3.655346 -1.130258 -0.472804 19 6 0 2.542251 1.290163 -0.462403 20 1 0 2.215249 2.160511 0.107763 21 1 0 3.625970 1.216348 -0.350613 22 1 0 2.325156 1.470306 -1.518972 23 6 0 2.080147 -0.116857 1.542196 24 1 0 1.703559 -1.064462 1.930863 25 1 0 3.146555 -0.068422 1.774913 26 1 0 1.590002 0.695811 2.081658 27 1 0 0.346260 0.005718 -1.464336 28 1 0 0.119841 -2.153712 -0.215122 29 1 0 -0.409535 -1.261719 1.202112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2035188 0.6478099 0.5861479 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.9058950989 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.68D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007514 -0.000185 -0.000553 Ang= -0.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062427034 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462164 -0.000430949 0.000176142 2 6 0.000159338 0.000572130 -0.000092862 3 6 0.000041471 -0.000477015 -0.000386856 4 6 -0.000286507 0.000055299 -0.000140661 5 6 -0.003626309 0.001731475 0.002615615 6 6 -0.000143625 -0.000133666 0.000227888 7 1 0.000028080 -0.000101697 -0.000024789 8 1 0.000010578 -0.000096029 -0.000334325 9 8 0.003238636 -0.000755898 -0.002275223 10 1 0.000020912 -0.000110230 -0.000018141 11 1 0.000320741 -0.000084360 0.000098669 12 1 0.000268859 -0.000203205 -0.000100787 13 1 0.000018874 0.000184598 0.000004746 14 6 -0.000038678 -0.000199317 0.000073310 15 6 0.000122138 0.000092624 0.000015420 16 1 -0.000061364 -0.000055071 -0.000024965 17 1 -0.000046559 -0.000069492 0.000091702 18 1 -0.000152783 0.000106424 0.000038688 19 6 -0.000153486 0.000311487 -0.000054405 20 1 -0.000007378 0.000034060 0.000080175 21 1 -0.000152979 0.000027506 0.000102138 22 1 -0.000017040 -0.000137826 0.000041861 23 6 -0.000241974 -0.000235447 0.000060396 24 1 -0.000003384 0.000035280 -0.000139832 25 1 -0.000061958 0.000038604 0.000120861 26 1 0.000214651 -0.000014668 -0.000034563 27 1 -0.000019879 -0.000203378 0.000070415 28 1 0.000033403 -0.000000949 -0.000240565 29 1 0.000074057 0.000119710 0.000049949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003626309 RMS 0.000692040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003985982 RMS 0.000335123 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (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= -2.58D-05 DEPred=-3.07D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 5.6364D-01 3.7834D-01 Trust test= 8.40D-01 RLast= 1.26D-01 DXMaxT set to 3.78D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00105 0.00288 0.00334 0.00340 0.00503 Eigenvalues --- 0.00610 0.00674 0.01532 0.02168 0.02709 Eigenvalues --- 0.03699 0.04119 0.04277 0.04482 0.04620 Eigenvalues --- 0.04892 0.04907 0.04969 0.05349 0.05366 Eigenvalues --- 0.05375 0.05575 0.05600 0.05630 0.05669 Eigenvalues --- 0.05767 0.05870 0.06380 0.07600 0.08176 Eigenvalues --- 0.08261 0.09090 0.09182 0.09263 0.09804 Eigenvalues --- 0.12575 0.14158 0.14597 0.14855 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16019 0.16129 0.16696 0.17764 Eigenvalues --- 0.22698 0.24976 0.27401 0.27582 0.28146 Eigenvalues --- 0.28871 0.29073 0.29180 0.29290 0.29592 Eigenvalues --- 0.30802 0.32295 0.33430 0.33983 0.34039 Eigenvalues --- 0.34107 0.34125 0.34222 0.34236 0.34320 Eigenvalues --- 0.34370 0.34403 0.34466 0.34500 0.34594 Eigenvalues --- 0.34597 0.34620 0.34621 0.34808 0.35831 Eigenvalues --- 1.12020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.09359912D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70504 0.37859 -0.08363 Iteration 1 RMS(Cart)= 0.01292945 RMS(Int)= 0.00006211 Iteration 2 RMS(Cart)= 0.00007706 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89826 0.00013 0.00021 -0.00011 0.00010 2.89836 R2 2.90317 -0.00028 0.00012 -0.00109 -0.00097 2.90219 R3 2.06036 0.00006 0.00004 0.00005 0.00009 2.06045 R4 2.06821 0.00012 0.00005 0.00001 0.00006 2.06827 R5 2.89856 0.00020 0.00026 0.00006 0.00031 2.89887 R6 2.93821 0.00046 -0.00051 0.00192 0.00141 2.93963 R7 2.07872 0.00020 0.00008 0.00004 0.00012 2.07884 R8 2.90463 -0.00036 0.00002 -0.00050 -0.00048 2.90415 R9 2.05985 -0.00008 0.00001 -0.00016 -0.00015 2.05970 R10 2.06870 0.00016 0.00003 0.00015 0.00018 2.06888 R11 2.85840 -0.00036 -0.00086 0.00156 0.00071 2.85911 R12 2.07140 0.00009 0.00001 0.00014 0.00015 2.07156 R13 2.05776 0.00033 0.00001 0.00039 0.00040 2.05816 R14 2.85834 -0.00032 -0.00086 0.00151 0.00066 2.85900 R15 2.27353 0.00399 0.00071 -0.00008 0.00063 2.27416 R16 2.07123 0.00008 0.00002 0.00009 0.00011 2.07134 R17 2.05776 0.00032 0.00001 0.00039 0.00040 2.05816 R18 2.89958 0.00008 0.00002 0.00004 0.00006 2.89964 R19 2.89890 0.00013 0.00013 -0.00010 0.00002 2.89892 R20 2.89687 -0.00016 -0.00009 0.00000 -0.00009 2.89678 R21 2.06070 0.00003 0.00005 -0.00006 -0.00001 2.06070 R22 2.06584 0.00009 0.00005 -0.00004 0.00001 2.06585 R23 2.06335 0.00018 0.00000 0.00022 0.00022 2.06358 R24 2.06104 0.00003 -0.00002 0.00012 0.00010 2.06113 R25 2.06352 0.00017 -0.00001 0.00023 0.00022 2.06374 R26 2.06657 0.00013 0.00001 0.00016 0.00017 2.06674 R27 2.06217 0.00015 0.00006 0.00004 0.00009 2.06227 R28 2.06467 0.00011 0.00001 0.00013 0.00013 2.06481 R29 2.06291 0.00020 0.00002 0.00026 0.00027 2.06318 A1 1.95463 0.00017 -0.00022 0.00069 0.00046 1.95509 A2 1.93681 0.00010 0.00027 0.00008 0.00035 1.93716 A3 1.90873 -0.00011 0.00010 -0.00073 -0.00062 1.90811 A4 1.89825 -0.00024 -0.00015 0.00017 0.00002 1.89826 A5 1.89539 0.00006 0.00001 -0.00010 -0.00009 1.89530 A6 1.86755 0.00001 0.00000 -0.00015 -0.00015 1.86740 A7 1.90125 -0.00029 0.00008 -0.00025 -0.00017 1.90108 A8 1.97962 -0.00006 -0.00003 -0.00066 -0.00069 1.97893 A9 1.87451 0.00007 -0.00039 0.00079 0.00041 1.87492 A10 1.98447 0.00042 0.00009 0.00147 0.00156 1.98603 A11 1.86929 -0.00006 0.00012 -0.00096 -0.00085 1.86845 A12 1.84755 -0.00009 0.00010 -0.00044 -0.00034 1.84721 A13 1.95413 0.00013 -0.00022 0.00075 0.00053 1.95466 A14 1.93462 0.00014 0.00053 -0.00067 -0.00014 1.93448 A15 1.91222 -0.00006 -0.00014 0.00045 0.00031 1.91253 A16 1.89344 -0.00023 0.00005 -0.00162 -0.00157 1.89187 A17 1.89895 -0.00001 -0.00022 0.00105 0.00083 1.89978 A18 1.86811 0.00002 -0.00001 0.00004 0.00003 1.86814 A19 1.94064 -0.00017 -0.00179 0.00361 0.00182 1.94247 A20 1.90039 0.00007 -0.00005 -0.00010 -0.00016 1.90023 A21 1.95316 0.00011 0.00038 0.00016 0.00054 1.95370 A22 1.87907 0.00005 0.00081 -0.00226 -0.00146 1.87761 A23 1.89774 0.00000 0.00047 -0.00078 -0.00032 1.89742 A24 1.89075 -0.00007 0.00026 -0.00083 -0.00057 1.89019 A25 1.99869 0.00031 0.00000 -0.00097 -0.00096 1.99773 A26 2.14196 -0.00015 0.00009 0.00061 0.00066 2.14262 A27 2.14197 -0.00014 0.00008 0.00064 0.00069 2.14266 A28 1.93374 -0.00023 -0.00133 0.00073 -0.00059 1.93315 A29 1.90324 0.00007 -0.00025 0.00104 0.00079 1.90403 A30 1.95368 0.00015 0.00033 0.00047 0.00080 1.95448 A31 1.88200 0.00008 0.00061 -0.00110 -0.00049 1.88152 A32 1.89754 0.00001 0.00048 -0.00081 -0.00034 1.89720 A33 1.89183 -0.00008 0.00020 -0.00042 -0.00022 1.89161 A34 1.91212 0.00005 -0.00016 0.00023 0.00007 1.91220 A35 1.91552 0.00032 0.00007 0.00169 0.00176 1.91728 A36 1.95944 -0.00021 -0.00039 0.00034 -0.00005 1.95939 A37 1.88034 -0.00024 0.00017 -0.00109 -0.00092 1.87942 A38 1.89734 0.00010 0.00012 -0.00067 -0.00055 1.89679 A39 1.89729 -0.00002 0.00022 -0.00060 -0.00038 1.89692 A40 1.95746 0.00008 0.00003 0.00007 0.00010 1.95756 A41 1.93747 -0.00004 0.00008 -0.00031 -0.00023 1.93724 A42 1.92054 0.00007 0.00001 0.00018 0.00019 1.92073 A43 1.88988 -0.00002 -0.00007 0.00014 0.00006 1.88994 A44 1.87265 -0.00006 0.00000 -0.00005 -0.00005 1.87260 A45 1.88312 -0.00004 -0.00005 -0.00003 -0.00008 1.88304 A46 1.95463 0.00010 0.00033 -0.00055 -0.00023 1.95440 A47 1.91999 0.00003 0.00000 0.00002 0.00002 1.92002 A48 1.93996 -0.00003 -0.00009 0.00014 0.00005 1.94001 A49 1.87337 -0.00005 -0.00013 0.00033 0.00020 1.87358 A50 1.89031 -0.00002 -0.00007 0.00016 0.00009 1.89040 A51 1.88290 -0.00003 -0.00006 -0.00008 -0.00014 1.88276 A52 1.95107 0.00004 -0.00003 0.00019 0.00016 1.95123 A53 1.91538 -0.00005 0.00018 -0.00057 -0.00040 1.91499 A54 1.95205 -0.00002 -0.00007 0.00004 -0.00003 1.95202 A55 1.87493 0.00003 0.00002 0.00019 0.00020 1.87513 A56 1.89177 -0.00004 -0.00008 -0.00005 -0.00013 1.89164 A57 1.87547 0.00004 -0.00001 0.00022 0.00021 1.87568 D1 1.00998 -0.00003 -0.00071 0.00152 0.00081 1.01080 D2 -3.04413 0.00026 -0.00054 0.00277 0.00223 -3.04191 D3 -1.00899 0.00016 -0.00068 0.00236 0.00168 -1.00731 D4 3.13499 -0.00015 -0.00087 0.00228 0.00141 3.13640 D5 -0.91913 0.00014 -0.00070 0.00352 0.00282 -0.91631 D6 1.11601 0.00004 -0.00085 0.00312 0.00227 1.11828 D7 -1.09192 -0.00014 -0.00064 0.00169 0.00105 -1.09087 D8 1.13715 0.00014 -0.00048 0.00294 0.00246 1.13961 D9 -3.11090 0.00004 -0.00062 0.00253 0.00191 -3.10898 D10 -0.95491 -0.00004 -0.00095 -0.00182 -0.00277 -0.95769 D11 1.11384 -0.00004 -0.00115 -0.00208 -0.00323 1.11061 D12 -3.07617 0.00000 -0.00086 -0.00162 -0.00248 -3.07865 D13 -3.10190 -0.00011 -0.00104 -0.00250 -0.00354 -3.10543 D14 -1.03314 -0.00011 -0.00123 -0.00276 -0.00399 -1.03713 D15 1.06003 -0.00007 -0.00094 -0.00230 -0.00324 1.05679 D16 1.15474 -0.00003 -0.00096 -0.00236 -0.00332 1.15142 D17 -3.05969 -0.00003 -0.00116 -0.00262 -0.00378 -3.06347 D18 -0.96652 0.00001 -0.00087 -0.00216 -0.00303 -0.96954 D19 -1.00021 0.00005 0.00004 0.00277 0.00281 -0.99740 D20 -3.11715 0.00016 -0.00026 0.00481 0.00455 -3.11260 D21 1.10823 0.00009 -0.00048 0.00489 0.00441 1.11264 D22 3.05665 0.00004 -0.00006 0.00273 0.00266 3.05932 D23 0.93971 0.00015 -0.00036 0.00477 0.00441 0.94412 D24 -1.11810 0.00008 -0.00058 0.00485 0.00427 -1.11383 D25 1.02212 -0.00004 -0.00031 0.00306 0.00275 1.02487 D26 -1.09482 0.00007 -0.00061 0.00510 0.00449 -1.09033 D27 3.13056 0.00000 -0.00083 0.00518 0.00436 3.13491 D28 1.09802 0.00008 -0.00888 0.02555 0.01667 1.11470 D29 -3.12390 0.00000 -0.00872 0.02537 0.01665 -3.10726 D30 -1.01179 0.00006 -0.00866 0.02601 0.01735 -0.99444 D31 -3.00007 -0.00001 -0.00871 0.02588 0.01717 -2.98290 D32 -0.93881 -0.00009 -0.00855 0.02570 0.01715 -0.92167 D33 1.17330 -0.00003 -0.00849 0.02634 0.01785 1.19115 D34 -0.95288 0.00008 -0.00845 0.02522 0.01677 -0.93611 D35 1.10838 0.00000 -0.00830 0.02504 0.01675 1.12512 D36 -3.06270 0.00006 -0.00823 0.02569 0.01745 -3.04525 D37 0.93999 0.00003 0.00199 -0.00501 -0.00301 0.93699 D38 -1.12752 0.00002 0.00211 -0.00432 -0.00221 -1.12973 D39 3.06605 -0.00001 0.00158 -0.00333 -0.00174 3.06431 D40 3.08052 0.00013 0.00256 -0.00650 -0.00393 3.07659 D41 1.01301 0.00012 0.00268 -0.00581 -0.00313 1.00988 D42 -1.07661 0.00009 0.00215 -0.00481 -0.00266 -1.07927 D43 -1.17612 0.00002 0.00246 -0.00677 -0.00430 -1.18042 D44 3.03956 0.00001 0.00258 -0.00608 -0.00351 3.03605 D45 0.94994 -0.00002 0.00205 -0.00509 -0.00303 0.94690 D46 -0.88930 -0.00014 -0.00463 0.00619 0.00157 -0.88773 D47 2.21706 0.00017 0.00227 0.01472 0.01698 2.23404 D48 1.19101 -0.00012 -0.00523 0.00676 0.00153 1.19253 D49 -1.98582 0.00020 0.00166 0.01528 0.01694 -1.96888 D50 -3.04729 -0.00017 -0.00423 0.00413 -0.00011 -3.04740 D51 0.05907 0.00014 0.00266 0.01265 0.01531 0.07438 D52 0.89474 0.00011 0.00422 -0.00356 0.00066 0.89540 D53 -1.18685 0.00011 0.00492 -0.00458 0.00034 -1.18651 D54 3.04868 0.00016 0.00409 -0.00305 0.00105 3.04973 D55 -2.21162 -0.00020 -0.00267 -0.01208 -0.01475 -2.22637 D56 1.98998 -0.00020 -0.00197 -0.01310 -0.01507 1.97491 D57 -0.05768 -0.00015 -0.00280 -0.01157 -0.01437 -0.07205 D58 -1.16317 0.00018 -0.00135 0.01150 0.01015 -1.15301 D59 0.95353 0.00019 -0.00137 0.01151 0.01014 0.96367 D60 3.03692 0.00016 -0.00137 0.01140 0.01002 3.04695 D61 3.03698 -0.00009 -0.00144 0.00998 0.00854 3.04551 D62 -1.12951 -0.00008 -0.00146 0.00998 0.00852 -1.12099 D63 0.95388 -0.00010 -0.00146 0.00987 0.00841 0.96228 D64 0.98386 0.00001 -0.00186 0.01164 0.00978 0.99365 D65 3.10056 0.00002 -0.00188 0.01165 0.00977 3.11033 D66 -1.09924 0.00000 -0.00188 0.01153 0.00965 -1.08958 D67 1.23537 -0.00003 -0.00311 0.01260 0.00949 1.24486 D68 -2.96601 -0.00001 -0.00306 0.01267 0.00961 -2.95639 D69 -0.88167 -0.00005 -0.00319 0.01268 0.00949 -0.87217 D70 -2.96694 0.00006 -0.00317 0.01320 0.01003 -2.95691 D71 -0.88513 0.00009 -0.00311 0.01327 0.01016 -0.87497 D72 1.19921 0.00005 -0.00324 0.01328 0.01004 1.20925 D73 -0.91380 0.00004 -0.00282 0.01149 0.00867 -0.90513 D74 1.16801 0.00006 -0.00276 0.01156 0.00880 1.17681 D75 -3.03083 0.00002 -0.00289 0.01157 0.00868 -3.02216 D76 1.10989 -0.00008 -0.00406 0.01529 0.01123 1.12112 D77 -3.09487 -0.00005 -0.00394 0.01526 0.01133 -3.08354 D78 -1.01514 -0.00004 -0.00388 0.01519 0.01131 -1.00383 D79 -1.00842 -0.00007 -0.00368 0.01523 0.01155 -0.99687 D80 1.07001 -0.00004 -0.00357 0.01521 0.01164 1.08165 D81 -3.13345 -0.00003 -0.00351 0.01514 0.01163 -3.12182 D82 -3.05073 0.00017 -0.00408 0.01723 0.01316 -3.03758 D83 -0.97230 0.00021 -0.00396 0.01721 0.01325 -0.95905 D84 1.10743 0.00021 -0.00390 0.01714 0.01323 1.12066 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.051521 0.001800 NO RMS Displacement 0.012929 0.001200 NO Predicted change in Energy=-1.991276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023298 0.028228 -0.004489 2 6 0 -0.008896 -0.008894 1.528470 3 6 0 1.431250 -0.045325 2.055592 4 6 0 2.218026 -1.242055 1.498270 5 6 0 2.165039 -1.278542 -0.013338 6 6 0 0.771734 -1.176315 -0.593999 7 1 0 0.232645 -2.094977 -0.335365 8 1 0 0.848955 -1.117247 -1.678783 9 8 0 3.151481 -1.360480 -0.697786 10 1 0 1.763396 -2.168524 1.867952 11 1 0 3.261132 -1.224487 1.811041 12 1 0 1.444430 -0.101811 3.143994 13 1 0 1.947743 0.878636 1.776075 14 6 0 -0.878217 1.118617 2.155238 15 6 0 -2.342957 0.929408 1.739074 16 1 0 -2.487659 1.070789 0.667529 17 1 0 -2.699708 -0.069262 2.004542 18 1 0 -2.974727 1.658358 2.250891 19 6 0 -0.814240 1.035915 3.685712 20 1 0 0.158881 1.343131 4.070797 21 1 0 -1.562752 1.697270 4.127286 22 1 0 -1.016636 0.019423 4.034852 23 6 0 -0.420496 2.515145 1.719326 24 1 0 -0.544877 2.665569 0.645619 25 1 0 -1.019036 3.274761 2.227869 26 1 0 0.625459 2.697597 1.973678 27 1 0 -0.485074 -0.955150 1.825144 28 1 0 -0.986202 0.049503 -0.415964 29 1 0 0.522524 0.944710 -0.334222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533746 0.000000 3 C 2.496332 1.534016 0.000000 4 C 2.947666 2.545737 1.536810 0.000000 5 C 2.508941 2.952147 2.517885 1.512977 0.000000 6 C 1.535774 2.545020 2.955407 2.544341 1.512917 7 H 2.159005 2.807839 3.369629 2.833977 2.122360 8 H 2.190224 3.500118 3.928568 3.461733 2.128802 9 O 3.492091 4.095238 3.502844 2.389147 1.203432 10 H 3.370415 2.814298 2.157198 1.096220 2.119584 11 H 3.917782 3.500085 2.190593 1.089130 2.129015 12 H 3.456801 2.175019 1.089946 2.146395 3.445681 13 H 2.756283 2.162742 1.094806 2.155819 2.811163 14 C 2.581878 1.555583 2.588113 3.948556 4.439651 15 C 3.074297 2.524403 3.910873 5.057253 5.316768 16 H 2.800615 2.837463 4.304680 5.308752 5.256476 17 H 3.385331 2.733269 4.131342 5.080930 5.403699 18 H 4.090503 3.478186 4.727929 5.995291 6.337927 19 C 3.915927 2.528616 2.978018 4.378205 5.283539 20 H 4.284309 2.884363 2.758221 4.188216 5.251476 21 H 4.729992 3.475530 4.036409 5.463116 6.316380 22 H 4.171068 2.701535 3.148619 4.299838 5.309954 23 C 3.058308 2.564490 3.177742 4.596434 4.907054 24 H 2.775073 2.866958 3.638963 4.861087 4.830516 25 H 4.075520 3.505985 4.129958 5.604686 5.991153 26 H 3.376577 2.815263 2.860005 4.275878 4.704064 27 H 2.138465 1.100074 2.133819 2.737865 3.241558 28 H 1.090345 2.177007 3.458562 3.949619 3.443273 29 H 1.094482 2.159024 2.741745 3.318839 2.782746 6 7 8 9 10 6 C 0.000000 7 H 1.096106 0.000000 8 H 1.089132 1.772164 0.000000 9 O 2.389118 3.031573 2.514586 0.000000 10 H 2.833563 2.683880 3.810606 3.026999 0.000000 11 H 3.461740 3.812681 4.243698 2.514902 1.771343 12 H 3.947109 4.188922 4.964361 4.388341 2.449760 13 H 3.350085 4.030150 4.138470 3.547198 3.054114 14 C 3.943013 4.214772 4.762555 5.524865 4.226814 15 C 4.424771 4.481510 5.104787 6.432008 5.145477 16 H 4.155065 4.292776 4.628787 6.290870 5.477740 17 H 4.475364 4.263494 5.220935 6.573144 4.934050 18 H 5.492243 5.573462 6.145475 7.438985 6.102580 19 C 5.072001 5.202644 6.014992 6.378456 4.496320 20 H 5.336995 5.589301 6.291846 6.245362 4.445078 21 H 5.999820 6.125344 6.888271 7.406426 5.577833 22 H 5.104342 5.013001 6.117031 6.455632 4.148632 23 C 4.516609 5.089358 5.133509 5.798440 5.169935 24 H 4.246197 4.922364 4.653527 5.628221 5.494605 25 H 5.566136 6.080375 6.167743 6.887534 6.123792 26 H 4.649898 5.334299 5.286157 5.475901 4.998521 27 H 2.735093 2.546002 3.752788 4.444547 2.555333 28 H 2.150503 2.467971 2.514720 4.380398 4.206686 29 H 2.151356 3.053478 2.483157 3.515323 4.010182 11 12 13 14 15 11 H 0.000000 12 H 2.517453 0.000000 13 H 2.479786 1.756645 0.000000 14 C 4.768943 2.803886 2.861364 0.000000 15 C 6.004187 4.169115 4.291160 1.534424 0.000000 16 H 6.294800 4.792618 4.575870 2.192229 1.090474 17 H 6.074833 4.298056 4.748632 2.179815 1.093201 18 H 6.884054 4.839915 5.006409 2.166985 1.091997 19 C 5.023192 2.586401 3.361547 1.534042 2.477443 20 H 4.617696 2.144635 2.946443 2.189828 3.444894 21 H 6.096844 3.639602 4.303711 2.166196 2.627145 22 H 4.979151 2.620147 3.824638 2.181820 2.803177 23 C 5.248585 3.515122 2.879225 1.532912 2.492149 24 H 5.565649 4.225827 3.268672 2.187035 2.728184 25 H 6.223891 4.278924 3.840223 2.161958 2.737219 26 H 4.728210 3.142776 2.257455 2.187963 3.463095 27 H 3.755902 2.488079 3.046929 2.136360 2.647773 28 H 4.962101 4.313255 3.755067 2.786708 2.694291 29 H 4.099701 3.747412 2.547346 2.861770 3.536915 16 17 18 19 20 16 H 0.000000 17 H 1.769827 0.000000 18 H 1.757700 1.766634 0.000000 19 C 3.451228 2.757306 2.667180 0.000000 20 H 4.319789 3.799446 3.637434 1.090704 0.000000 21 H 3.635636 2.986527 2.348627 1.092085 1.758586 22 H 3.822060 2.638703 3.114923 1.093672 1.770688 23 C 2.732326 3.457646 2.746041 2.491953 2.690485 24 H 2.513604 3.737548 3.081484 3.459840 3.738443 25 H 3.073924 3.749270 2.537325 2.679492 2.918058 26 H 3.747537 4.325875 3.757420 2.786571 2.539720 27 H 3.074874 2.391983 3.634564 2.744887 3.277153 28 H 2.114558 2.968006 3.695235 4.222123 4.807880 29 H 3.174996 4.108617 4.407138 4.237348 4.437923 21 22 23 24 25 21 H 0.000000 22 H 1.766906 0.000000 23 C 2.787821 3.456251 0.000000 24 H 3.754421 4.325684 1.091304 0.000000 25 H 2.528219 3.723227 1.092650 1.760528 0.000000 26 H 3.229079 3.757330 1.091790 1.770439 1.761276 27 H 3.673769 2.472884 3.472508 3.808472 4.282459 28 H 4.867101 4.451021 3.310419 2.857538 4.170518 29 H 4.981945 4.723767 2.751837 2.249620 3.790759 26 27 28 29 26 H 0.000000 27 H 3.820721 0.000000 28 H 3.914107 2.506596 0.000000 29 H 2.899933 3.047554 1.756226 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386570 -1.242131 0.109839 2 6 0 0.370424 0.004889 -0.363740 3 6 0 -0.385457 1.254198 0.106445 4 6 0 -1.836566 1.273240 -0.399231 5 6 0 -2.563060 -0.002193 -0.032386 6 6 0 -1.831132 -1.271069 -0.410741 7 1 0 -1.816726 -1.336110 -1.504820 8 1 0 -2.387122 -2.123693 -0.023292 9 8 0 -3.625419 -0.007011 0.532962 10 1 0 -1.830054 1.347711 -1.492899 11 1 0 -2.394783 2.119945 -0.002131 12 1 0 0.111155 2.160802 -0.239139 13 1 0 -0.391712 1.289102 1.200676 14 6 0 1.876198 -0.001542 0.026695 15 6 0 2.584394 -1.166803 -0.676925 16 1 0 2.231921 -2.136229 -0.323216 17 1 0 2.433756 -1.120915 -1.758725 18 1 0 3.658589 -1.122449 -0.485627 19 6 0 2.541359 1.299061 -0.441577 20 1 0 2.220267 2.157593 0.149572 21 1 0 3.625990 1.221467 -0.340567 22 1 0 2.315721 1.501655 -1.492369 23 6 0 2.083478 -0.142300 1.538991 24 1 0 1.720670 -1.102288 1.910121 25 1 0 3.149294 -0.082749 1.772173 26 1 0 1.581719 0.653132 2.093545 27 1 0 0.345451 0.007546 -1.463528 28 1 0 0.120370 -2.152355 -0.211653 29 1 0 -0.409547 -1.258179 1.203962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2062044 0.6467500 0.5851349 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7216198034 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.68D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004224 -0.000023 -0.000226 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062453479 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243293 -0.000287496 0.000148431 2 6 -0.000038373 0.000515342 0.000042268 3 6 -0.000034345 -0.000284339 -0.000190516 4 6 -0.000014570 0.000558304 -0.000481383 5 6 -0.003460679 -0.000118063 0.002433869 6 6 0.000282559 0.000328606 0.000083256 7 1 0.000132950 -0.000079992 0.000003131 8 1 -0.000050124 -0.000074907 -0.000218610 9 8 0.002658930 -0.000131823 -0.001830778 10 1 0.000035930 -0.000104192 -0.000136791 11 1 0.000188627 -0.000059389 0.000120047 12 1 0.000160819 -0.000046130 0.000028495 13 1 0.000000906 0.000172497 0.000019873 14 6 -0.000001224 -0.000181000 0.000036627 15 6 0.000132670 -0.000033849 -0.000083245 16 1 -0.000045308 -0.000064999 -0.000052351 17 1 -0.000062192 -0.000053684 0.000077039 18 1 -0.000085312 0.000067232 0.000010902 19 6 -0.000010119 0.000168726 -0.000057453 20 1 0.000050559 -0.000052387 0.000069289 21 1 -0.000078333 0.000001392 0.000048792 22 1 -0.000027577 -0.000117804 0.000053661 23 6 -0.000171755 -0.000182907 0.000005458 24 1 0.000028472 0.000008793 -0.000092810 25 1 -0.000016205 0.000025567 0.000075153 26 1 0.000169663 -0.000024142 -0.000038919 27 1 -0.000009005 -0.000185110 0.000058740 28 1 -0.000029072 0.000106580 -0.000191751 29 1 0.000048814 0.000129175 0.000059578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003460679 RMS 0.000589628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221804 RMS 0.000266350 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (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= -2.64D-05 DEPred=-1.99D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 6.3629D-01 2.5824D-01 Trust test= 1.33D+00 RLast= 8.61D-02 DXMaxT set to 3.78D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00075 0.00283 0.00340 0.00368 0.00497 Eigenvalues --- 0.00612 0.00719 0.01588 0.02152 0.03102 Eigenvalues --- 0.03725 0.04115 0.04281 0.04504 0.04824 Eigenvalues --- 0.04883 0.04954 0.04959 0.05356 0.05372 Eigenvalues --- 0.05383 0.05596 0.05605 0.05634 0.05750 Eigenvalues --- 0.05865 0.05978 0.06412 0.07580 0.08175 Eigenvalues --- 0.08283 0.09087 0.09136 0.09244 0.09804 Eigenvalues --- 0.12579 0.14118 0.14559 0.14808 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16018 0.16153 0.17205 0.17749 Eigenvalues --- 0.22840 0.24993 0.27539 0.28146 0.28524 Eigenvalues --- 0.28794 0.29125 0.29189 0.29295 0.30798 Eigenvalues --- 0.31666 0.33347 0.33720 0.33983 0.34100 Eigenvalues --- 0.34107 0.34198 0.34238 0.34261 0.34350 Eigenvalues --- 0.34372 0.34421 0.34478 0.34571 0.34595 Eigenvalues --- 0.34608 0.34620 0.34653 0.34848 0.35937 Eigenvalues --- 0.99644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.38376442D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39142 -0.36151 -0.10164 0.07174 Iteration 1 RMS(Cart)= 0.02091417 RMS(Int)= 0.00019378 Iteration 2 RMS(Cart)= 0.00022936 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89836 0.00005 0.00009 -0.00076 -0.00067 2.89769 R2 2.90219 -0.00012 -0.00037 -0.00144 -0.00180 2.90039 R3 2.06045 0.00010 0.00000 0.00051 0.00051 2.06096 R4 2.06827 0.00011 0.00004 0.00016 0.00020 2.06847 R5 2.89887 0.00004 0.00015 -0.00041 -0.00026 2.89861 R6 2.93963 -0.00021 0.00072 -0.00080 -0.00008 2.93954 R7 2.07884 0.00018 0.00008 0.00029 0.00037 2.07921 R8 2.90415 -0.00020 -0.00019 -0.00057 -0.00077 2.90338 R9 2.05970 0.00003 -0.00007 0.00007 0.00000 2.05970 R10 2.06888 0.00014 0.00008 0.00040 0.00048 2.06936 R11 2.85911 -0.00055 0.00016 0.00043 0.00059 2.85970 R12 2.07156 0.00004 0.00005 0.00023 0.00027 2.07183 R13 2.05816 0.00021 0.00020 0.00048 0.00068 2.05884 R14 2.85900 -0.00049 0.00014 0.00037 0.00051 2.85951 R15 2.27416 0.00322 0.00047 0.00138 0.00185 2.27600 R16 2.07134 0.00001 0.00003 0.00012 0.00015 2.07148 R17 2.05816 0.00020 0.00020 0.00047 0.00066 2.05883 R18 2.89964 0.00007 0.00006 0.00010 0.00016 2.89980 R19 2.89892 0.00010 0.00003 0.00017 0.00019 2.89911 R20 2.89678 -0.00011 -0.00007 -0.00011 -0.00017 2.89661 R21 2.06070 0.00005 -0.00002 0.00019 0.00017 2.06087 R22 2.06585 0.00008 0.00002 0.00004 0.00007 2.06592 R23 2.06358 0.00010 0.00011 0.00021 0.00032 2.06390 R24 2.06113 0.00006 0.00003 0.00028 0.00031 2.06144 R25 2.06374 0.00008 0.00011 0.00016 0.00026 2.06400 R26 2.06674 0.00012 0.00007 0.00037 0.00044 2.06718 R27 2.06227 0.00010 0.00006 0.00011 0.00016 2.06243 R28 2.06481 0.00005 0.00006 0.00010 0.00017 2.06498 R29 2.06318 0.00016 0.00012 0.00051 0.00063 2.06381 A1 1.95509 0.00002 0.00025 -0.00005 0.00019 1.95528 A2 1.93716 0.00011 0.00025 0.00090 0.00116 1.93832 A3 1.90811 -0.00010 -0.00027 -0.00162 -0.00189 1.90622 A4 1.89826 -0.00010 -0.00015 0.00139 0.00124 1.89951 A5 1.89530 0.00010 -0.00002 0.00003 0.00001 1.89531 A6 1.86740 -0.00003 -0.00008 -0.00069 -0.00078 1.86663 A7 1.90108 -0.00014 -0.00029 -0.00107 -0.00138 1.89970 A8 1.97893 -0.00005 -0.00004 -0.00273 -0.00276 1.97617 A9 1.87492 0.00006 0.00012 0.00202 0.00214 1.87706 A10 1.98603 0.00016 0.00070 0.00099 0.00168 1.98771 A11 1.86845 0.00000 -0.00039 0.00024 -0.00015 1.86830 A12 1.84721 -0.00001 -0.00014 0.00089 0.00075 1.84797 A13 1.95466 -0.00003 0.00028 0.00024 0.00050 1.95516 A14 1.93448 0.00013 0.00004 0.00001 0.00006 1.93454 A15 1.91253 -0.00005 0.00008 -0.00003 0.00006 1.91259 A16 1.89187 -0.00007 -0.00071 -0.00136 -0.00206 1.88982 A17 1.89978 0.00005 0.00031 0.00155 0.00186 1.90164 A18 1.86814 -0.00003 -0.00001 -0.00043 -0.00044 1.86770 A19 1.94247 0.00000 0.00074 0.00504 0.00576 1.94822 A20 1.90023 0.00010 -0.00002 -0.00019 -0.00019 1.90004 A21 1.95370 0.00001 0.00021 0.00007 0.00029 1.95399 A22 1.87761 -0.00014 -0.00069 -0.00364 -0.00433 1.87328 A23 1.89742 0.00005 -0.00007 -0.00025 -0.00032 1.89710 A24 1.89019 -0.00004 -0.00024 -0.00136 -0.00161 1.88858 A25 1.99773 0.00033 -0.00021 0.00092 0.00069 1.99841 A26 2.14262 -0.00018 0.00015 -0.00052 -0.00037 2.14225 A27 2.14266 -0.00015 0.00016 -0.00041 -0.00025 2.14241 A28 1.93315 -0.00011 -0.00015 0.00019 0.00003 1.93318 A29 1.90403 0.00009 0.00033 0.00147 0.00179 1.90582 A30 1.95448 0.00008 0.00031 0.00072 0.00103 1.95551 A31 1.88152 -0.00007 -0.00032 -0.00166 -0.00198 1.87954 A32 1.89720 0.00007 -0.00007 -0.00019 -0.00025 1.89695 A33 1.89161 -0.00006 -0.00012 -0.00065 -0.00077 1.89084 A34 1.91220 0.00002 0.00027 -0.00135 -0.00108 1.91112 A35 1.91728 0.00014 0.00078 0.00154 0.00232 1.91960 A36 1.95939 -0.00021 -0.00002 -0.00204 -0.00207 1.95732 A37 1.87942 -0.00009 -0.00058 0.00107 0.00049 1.87992 A38 1.89679 0.00009 -0.00026 0.00018 -0.00008 1.89671 A39 1.89692 0.00005 -0.00023 0.00073 0.00050 1.89742 A40 1.95756 0.00006 0.00013 -0.00007 0.00006 1.95762 A41 1.93724 0.00001 -0.00011 -0.00001 -0.00012 1.93712 A42 1.92073 0.00003 0.00008 0.00018 0.00025 1.92099 A43 1.88994 -0.00003 0.00003 -0.00008 -0.00005 1.88990 A44 1.87260 -0.00003 -0.00007 0.00010 0.00003 1.87264 A45 1.88304 -0.00003 -0.00007 -0.00012 -0.00019 1.88286 A46 1.95440 0.00008 -0.00002 -0.00027 -0.00029 1.95411 A47 1.92002 0.00001 0.00003 0.00004 0.00006 1.92008 A48 1.94001 -0.00001 -0.00001 0.00013 0.00012 1.94013 A49 1.87358 -0.00001 0.00005 0.00074 0.00079 1.87436 A50 1.89040 -0.00005 0.00004 -0.00038 -0.00034 1.89006 A51 1.88276 -0.00003 -0.00008 -0.00025 -0.00033 1.88244 A52 1.95123 0.00002 0.00007 0.00011 0.00018 1.95141 A53 1.91499 0.00001 -0.00014 -0.00005 -0.00019 1.91479 A54 1.95202 -0.00004 -0.00001 -0.00041 -0.00043 1.95159 A55 1.87513 0.00002 0.00008 0.00060 0.00069 1.87581 A56 1.89164 -0.00004 -0.00007 -0.00065 -0.00072 1.89092 A57 1.87568 0.00003 0.00008 0.00046 0.00053 1.87622 D1 1.01080 0.00006 0.00045 0.00602 0.00647 1.01727 D2 -3.04191 0.00011 0.00111 0.00437 0.00548 -3.03642 D3 -1.00731 0.00010 0.00100 0.00521 0.00621 -1.00110 D4 3.13640 0.00001 0.00061 0.00842 0.00903 -3.13776 D5 -0.91631 0.00007 0.00127 0.00677 0.00804 -0.90826 D6 1.11828 0.00006 0.00116 0.00762 0.00878 1.12706 D7 -1.09087 -0.00002 0.00050 0.00711 0.00760 -1.08327 D8 1.13961 0.00004 0.00116 0.00545 0.00662 1.14623 D9 -3.10898 0.00003 0.00104 0.00630 0.00735 -3.10164 D10 -0.95769 0.00007 -0.00095 -0.00345 -0.00440 -0.96209 D11 1.11061 -0.00003 -0.00124 -0.00446 -0.00570 1.10491 D12 -3.07865 0.00001 -0.00097 -0.00385 -0.00481 -3.08346 D13 -3.10543 -0.00001 -0.00133 -0.00555 -0.00688 -3.11231 D14 -1.03713 -0.00011 -0.00162 -0.00656 -0.00817 -1.04531 D15 1.05679 -0.00007 -0.00135 -0.00594 -0.00729 1.04951 D16 1.15142 0.00003 -0.00114 -0.00549 -0.00663 1.14478 D17 -3.06347 -0.00007 -0.00143 -0.00650 -0.00793 -3.07140 D18 -0.96954 -0.00003 -0.00116 -0.00589 -0.00704 -0.97659 D19 -0.99740 0.00000 0.00089 0.00132 0.00221 -0.99519 D20 -3.11260 0.00003 0.00157 0.00289 0.00446 -3.10814 D21 1.11264 0.00002 0.00151 0.00342 0.00493 1.11757 D22 3.05932 0.00007 0.00064 0.00509 0.00573 3.06505 D23 0.94412 0.00009 0.00133 0.00665 0.00798 0.95210 D24 -1.11383 0.00008 0.00127 0.00719 0.00845 -1.10538 D25 1.02487 0.00000 0.00067 0.00327 0.00395 1.02882 D26 -1.09033 0.00002 0.00136 0.00484 0.00620 -1.08413 D27 3.13491 0.00001 0.00130 0.00537 0.00667 3.14158 D28 1.11470 0.00006 0.00700 0.01974 0.02675 1.14144 D29 -3.10726 0.00004 0.00692 0.02115 0.02808 -3.07918 D30 -0.99444 0.00006 0.00715 0.02179 0.02895 -0.96549 D31 -2.98290 -0.00005 0.00715 0.01679 0.02393 -2.95897 D32 -0.92167 -0.00006 0.00707 0.01820 0.02526 -0.89640 D33 1.19115 -0.00004 0.00730 0.01884 0.02613 1.21728 D34 -0.93611 0.00003 0.00696 0.01820 0.02516 -0.91095 D35 1.12512 0.00001 0.00688 0.01961 0.02649 1.15162 D36 -3.04525 0.00003 0.00712 0.02024 0.02736 -3.01789 D37 0.93699 -0.00010 -0.00119 -0.00837 -0.00956 0.92742 D38 -1.12973 0.00001 -0.00078 -0.00679 -0.00757 -1.13730 D39 3.06431 -0.00002 -0.00060 -0.00502 -0.00563 3.05868 D40 3.07659 -0.00001 -0.00145 -0.00914 -0.01059 3.06601 D41 1.00988 0.00010 -0.00104 -0.00756 -0.00860 1.00128 D42 -1.07927 0.00007 -0.00086 -0.00579 -0.00665 -1.08592 D43 -1.18042 -0.00005 -0.00168 -0.00954 -0.01123 -1.19165 D44 3.03605 0.00005 -0.00127 -0.00797 -0.00924 3.02681 D45 0.94690 0.00003 -0.00109 -0.00620 -0.00729 0.93961 D46 -0.88773 0.00006 0.00103 0.01137 0.01240 -0.87533 D47 2.23404 -0.00002 0.00509 0.01071 0.01580 2.24985 D48 1.19253 0.00010 0.00102 0.01179 0.01280 1.20533 D49 -1.96888 0.00001 0.00507 0.01113 0.01620 -1.95268 D50 -3.04740 0.00001 0.00032 0.00808 0.00840 -3.03899 D51 0.07438 -0.00007 0.00438 0.00743 0.01180 0.08618 D52 0.89540 -0.00009 -0.00020 -0.00673 -0.00694 0.88846 D53 -1.18651 -0.00010 -0.00031 -0.00761 -0.00792 -1.19443 D54 3.04973 -0.00002 0.00004 -0.00584 -0.00579 3.04393 D55 -2.22637 -0.00001 -0.00426 -0.00608 -0.01034 -2.23671 D56 1.97491 -0.00001 -0.00437 -0.00695 -0.01132 1.96359 D57 -0.07205 0.00006 -0.00402 -0.00518 -0.00919 -0.08124 D58 -1.15301 0.00014 0.00325 0.02447 0.02771 -1.12530 D59 0.96367 0.00015 0.00330 0.02430 0.02761 0.99128 D60 3.04695 0.00013 0.00319 0.02427 0.02746 3.07441 D61 3.04551 0.00001 0.00250 0.02275 0.02525 3.07076 D62 -1.12099 0.00002 0.00256 0.02259 0.02514 -1.09585 D63 0.96228 0.00000 0.00245 0.02255 0.02500 0.98728 D64 0.99365 -0.00004 0.00323 0.02120 0.02442 1.01807 D65 3.11033 -0.00003 0.00328 0.02104 0.02432 3.13465 D66 -1.08958 -0.00005 0.00317 0.02100 0.02417 -1.06541 D67 1.24486 -0.00009 0.00365 0.00463 0.00828 1.25314 D68 -2.95639 -0.00004 0.00372 0.00541 0.00912 -2.94727 D69 -0.87217 -0.00007 0.00363 0.00521 0.00883 -0.86334 D70 -2.95691 -0.00003 0.00408 0.00451 0.00859 -2.94832 D71 -0.87497 0.00001 0.00414 0.00529 0.00943 -0.86554 D72 1.20925 -0.00002 0.00405 0.00509 0.00914 1.21839 D73 -0.90513 0.00005 0.00334 0.00570 0.00904 -0.89609 D74 1.17681 0.00009 0.00340 0.00648 0.00988 1.18668 D75 -3.02216 0.00006 0.00331 0.00628 0.00959 -3.01257 D76 1.12112 -0.00005 0.00408 0.01700 0.02108 1.14220 D77 -3.08354 -0.00001 0.00413 0.01779 0.02192 -3.06162 D78 -1.00383 0.00001 0.00413 0.01806 0.02219 -0.98164 D79 -0.99687 -0.00001 0.00393 0.01990 0.02382 -0.97305 D80 1.08165 0.00003 0.00398 0.02069 0.02467 1.10632 D81 -3.12182 0.00005 0.00398 0.02096 0.02494 -3.09688 D82 -3.03758 0.00002 0.00488 0.01812 0.02300 -3.01457 D83 -0.95905 0.00007 0.00494 0.01891 0.02385 -0.93521 D84 1.12066 0.00009 0.00493 0.01918 0.02412 1.14478 Item Value Threshold Converged? Maximum Force 0.003222 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.090022 0.001800 NO RMS Displacement 0.020916 0.001200 NO Predicted change in Energy=-1.685498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036816 0.044756 -0.003974 2 6 0 -0.010388 -0.009480 1.527728 3 6 0 1.425019 -0.058499 2.066233 4 6 0 2.212358 -1.250156 1.500033 5 6 0 2.166076 -1.281233 -0.012228 6 6 0 0.777019 -1.160378 -0.600147 7 1 0 0.229866 -2.077594 -0.353256 8 1 0 0.861476 -1.092935 -1.684257 9 8 0 3.155470 -1.376447 -0.692400 10 1 0 1.755930 -2.179760 1.859927 11 1 0 3.254542 -1.237522 1.817341 12 1 0 1.428919 -0.131876 3.153698 13 1 0 1.946594 0.868483 1.805808 14 6 0 -0.880336 1.117241 2.154941 15 6 0 -2.347064 0.916830 1.750897 16 1 0 -2.495918 1.023563 0.675823 17 1 0 -2.703998 -0.072252 2.050027 18 1 0 -2.976131 1.662817 2.241414 19 6 0 -0.804224 1.047811 3.685621 20 1 0 0.167506 1.371698 4.060891 21 1 0 -1.559324 1.701687 4.127462 22 1 0 -0.989407 0.031179 4.044507 23 6 0 -0.432978 2.511945 1.703048 24 1 0 -0.587900 2.660519 0.632973 25 1 0 -1.014884 3.273623 2.227746 26 1 0 0.620815 2.692279 1.926040 27 1 0 -0.493794 -0.956287 1.811398 28 1 0 -0.968116 0.084599 -0.425831 29 1 0 0.550571 0.959377 -0.316457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533389 0.000000 3 C 2.494700 1.533879 0.000000 4 C 2.944795 2.545711 1.536403 0.000000 5 C 2.508399 2.953950 2.522746 1.513288 0.000000 6 C 1.534820 2.544097 2.956963 2.545391 1.513187 7 H 2.159545 2.805872 3.370321 2.837183 2.121178 8 H 2.190378 3.500124 3.931134 3.462557 2.129112 9 O 3.495676 4.101247 3.513048 2.390015 1.204408 10 H 3.373122 2.817862 2.156806 1.096364 2.116728 11 H 3.913462 3.500247 2.190707 1.089491 2.129317 12 H 3.455437 2.174940 1.089944 2.144513 3.447827 13 H 2.757007 2.162851 1.095060 2.157025 2.823952 14 C 2.579206 1.555540 2.589380 3.949459 4.441838 15 C 3.085931 2.523472 3.908876 5.054413 5.320576 16 H 2.799094 2.823257 4.298587 5.293107 5.245921 17 H 3.427050 2.744498 4.129071 5.085323 5.425141 18 H 4.091178 3.478729 4.729031 5.996288 6.339450 19 C 3.914917 2.530719 2.969151 4.376895 5.284053 20 H 4.277965 2.890712 2.757800 4.196848 5.255723 21 H 4.728831 3.476480 4.031528 5.462815 6.317710 22 H 4.176544 2.700797 3.122669 4.285729 5.304394 23 C 3.036717 2.562597 3.192372 4.603523 4.907693 24 H 2.763727 2.874544 3.674117 4.887393 4.851605 25 H 4.063524 3.503970 4.133068 5.604394 5.990218 26 H 3.327970 2.802958 2.869351 4.272854 4.683323 27 H 2.139909 1.100269 2.133731 2.739812 3.241314 28 H 1.090614 2.177725 3.458027 3.950435 3.443795 29 H 1.094587 2.157401 2.734582 3.308051 2.778982 6 7 8 9 10 6 C 0.000000 7 H 1.096183 0.000000 8 H 1.089484 1.772018 0.000000 9 O 2.390026 3.027504 2.515267 0.000000 10 H 2.837142 2.690258 3.813460 3.019669 0.000000 11 H 3.462415 3.816526 4.243685 2.515535 1.770724 12 H 3.946409 4.185961 4.965021 4.395726 2.444300 13 H 3.357499 4.035849 4.147914 3.569613 3.054679 14 C 3.940162 4.210768 4.760065 5.532951 4.231683 15 C 4.427426 4.476003 5.112159 6.442569 5.141528 16 H 4.136401 4.255124 4.617535 6.290490 5.453585 17 H 4.508317 4.290073 5.263010 6.599636 4.936464 18 H 5.489174 5.567890 6.142661 7.445866 6.107645 19 C 5.073878 5.210569 6.016057 6.381478 4.506080 20 H 5.339307 5.602339 6.289892 6.250920 4.469920 21 H 6.000017 6.128703 6.888125 7.411833 5.585539 22 H 5.110077 5.027313 6.124389 6.449783 4.146988 23 C 4.500528 5.072634 5.113179 5.808160 5.179577 24 H 4.240618 4.908268 4.643130 5.662731 5.516090 25 H 5.555922 6.070132 6.155593 6.895089 6.127975 26 H 4.609663 5.300917 5.236412 5.462164 5.002960 27 H 2.733527 2.542979 3.751671 4.445522 2.561347 28 H 2.150779 2.472955 2.513489 4.382884 4.215736 29 H 2.150609 3.054079 2.485865 3.518935 4.005460 11 12 13 14 15 11 H 0.000000 12 H 2.518174 0.000000 13 H 2.479137 1.756563 0.000000 14 C 4.770335 2.808997 2.859249 0.000000 15 C 6.001969 4.162413 4.294281 1.534506 0.000000 16 H 6.283579 4.783226 4.586592 2.192412 1.090566 17 H 6.075870 4.278159 4.751066 2.179827 1.093235 18 H 6.885716 4.843310 5.005391 2.167369 1.092167 19 C 5.018645 2.580994 3.336593 1.534143 2.478037 20 H 4.622914 2.162151 2.916124 2.189833 3.444712 21 H 6.094991 3.638649 4.286696 2.166436 2.623851 22 H 4.957920 2.582330 3.785888 2.182175 2.808604 23 C 5.260168 3.544127 2.893768 1.532820 2.492069 24 H 5.600161 4.268382 3.318221 2.187147 2.717511 25 H 6.224698 4.292667 3.838370 2.161803 2.748921 26 H 4.731983 3.183713 2.257958 2.187829 3.462832 27 H 3.758877 2.485608 3.047181 2.137043 2.635685 28 H 4.960913 4.313428 3.753694 2.781085 2.707813 29 H 4.085451 3.742232 2.541879 2.860108 3.559783 16 17 18 19 20 16 H 0.000000 17 H 1.769900 0.000000 18 H 1.757932 1.766678 0.000000 19 C 3.452724 2.745697 2.679766 0.000000 20 H 4.321310 3.791320 3.643858 1.090867 0.000000 21 H 3.640175 2.961904 2.359244 1.092224 1.759337 22 H 3.821314 2.632199 3.140137 1.093907 1.770793 23 C 2.743391 3.457745 2.734681 2.492410 2.687038 24 H 2.514358 3.735499 3.047317 3.459231 3.739294 25 H 3.108810 3.752276 2.537986 2.669086 2.894095 26 H 3.749891 4.325782 3.754634 2.798416 2.550884 27 H 3.036089 2.392376 3.634090 2.761428 3.304096 28 H 2.104632 3.027831 3.692843 4.225952 4.803846 29 H 3.204659 4.154122 4.413067 4.226099 4.413380 21 22 23 24 25 21 H 0.000000 22 H 1.766998 0.000000 23 C 2.793378 3.456334 0.000000 24 H 3.751597 4.325876 1.091391 0.000000 25 H 2.525138 3.716815 1.092738 1.761112 0.000000 26 H 3.252774 3.763265 1.092121 1.770318 1.761959 27 H 3.682979 2.491485 3.470457 3.805105 4.282175 28 H 4.867954 4.470708 3.272690 2.810870 4.148919 29 H 4.975047 4.717106 2.730611 2.256417 3.778803 26 27 28 29 26 H 0.000000 27 H 3.816743 0.000000 28 H 3.854347 2.512691 0.000000 29 H 2.834903 3.047660 1.756021 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385109 -1.237211 0.114400 2 6 0 0.371136 0.008104 -0.363685 3 6 0 -0.383743 1.257479 0.107486 4 6 0 -1.837077 1.274482 -0.390575 5 6 0 -2.564201 -0.003539 -0.032815 6 6 0 -1.827670 -1.270827 -0.408629 7 1 0 -1.812914 -1.335493 -1.502803 8 1 0 -2.382884 -2.124890 -0.022252 9 8 0 -3.633366 -0.011353 0.521645 10 1 0 -1.836164 1.354599 -1.484007 11 1 0 -2.395836 2.118635 0.012148 12 1 0 0.108830 2.163869 -0.244376 13 1 0 -0.382278 1.296267 1.201858 14 6 0 1.877258 -0.001882 0.025163 15 6 0 2.587912 -1.147482 -0.707831 16 1 0 2.219389 -2.125815 -0.397363 17 1 0 2.458661 -1.059861 -1.789857 18 1 0 3.658792 -1.121353 -0.494845 19 6 0 2.539619 1.312007 -0.409081 20 1 0 2.222729 2.152638 0.209717 21 1 0 3.625095 1.231074 -0.318827 22 1 0 2.306276 1.546096 -1.451859 23 6 0 2.083463 -0.181606 1.533379 24 1 0 1.743727 -1.160827 1.875198 25 1 0 3.146791 -0.101442 1.772093 26 1 0 1.559055 0.584259 2.108857 27 1 0 0.344184 0.010662 -1.463621 28 1 0 0.124280 -2.149291 -0.198765 29 1 0 -0.410337 -1.245447 1.208666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2092222 0.6461941 0.5844432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.6570560669 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.63D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006477 0.000154 -0.000286 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062472904 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079657 -0.000196681 0.000004169 2 6 -0.000195343 0.000387392 0.000142192 3 6 -0.000047575 -0.000098583 -0.000048437 4 6 0.000309844 0.000211182 -0.000700592 5 6 -0.002220131 0.000150894 0.001547445 6 6 0.000662879 -0.000033659 -0.000167142 7 1 -0.000009219 0.000000802 -0.000000998 8 1 -0.000037987 -0.000065744 0.000001348 9 8 0.001287182 -0.000042236 -0.000848700 10 1 0.000006968 -0.000069365 -0.000023977 11 1 -0.000016528 -0.000043812 0.000034276 12 1 0.000067251 0.000068661 0.000096011 13 1 -0.000008097 -0.000008870 0.000001485 14 6 -0.000028490 -0.000136405 -0.000005612 15 6 0.000105723 0.000000077 0.000007667 16 1 -0.000061904 -0.000004324 0.000046442 17 1 -0.000015903 -0.000050593 0.000049493 18 1 -0.000047007 0.000014018 0.000050465 19 6 -0.000005872 0.000020135 -0.000104074 20 1 0.000030447 -0.000102342 0.000013409 21 1 0.000004565 -0.000005219 -0.000013484 22 1 -0.000031861 -0.000036006 -0.000003451 23 6 -0.000073482 0.000025814 0.000096323 24 1 0.000033471 -0.000053618 0.000010329 25 1 0.000043217 0.000016552 -0.000018199 26 1 -0.000031107 0.000014101 -0.000033859 27 1 0.000054117 -0.000108602 -0.000028312 28 1 0.000121526 0.000075396 -0.000132529 29 1 0.000023661 0.000071034 0.000028314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220131 RMS 0.000360120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532156 RMS 0.000154942 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (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= -1.94D-05 DEPred=-1.69D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 6.3629D-01 4.3903D-01 Trust test= 1.15D+00 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00335 0.00357 0.00376 0.00493 Eigenvalues --- 0.00616 0.00721 0.01572 0.02158 0.03087 Eigenvalues --- 0.03721 0.04098 0.04393 0.04504 0.04789 Eigenvalues --- 0.04933 0.04939 0.05066 0.05352 0.05374 Eigenvalues --- 0.05393 0.05598 0.05607 0.05635 0.05752 Eigenvalues --- 0.05855 0.05982 0.06398 0.07709 0.08219 Eigenvalues --- 0.08295 0.09134 0.09254 0.09314 0.09874 Eigenvalues --- 0.12618 0.14161 0.14617 0.14895 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16124 0.16129 0.17375 0.18523 Eigenvalues --- 0.23023 0.25001 0.27541 0.28161 0.28622 Eigenvalues --- 0.28858 0.29130 0.29277 0.29544 0.30805 Eigenvalues --- 0.31656 0.33228 0.33559 0.33982 0.34078 Eigenvalues --- 0.34114 0.34138 0.34226 0.34251 0.34335 Eigenvalues --- 0.34370 0.34457 0.34476 0.34516 0.34595 Eigenvalues --- 0.34597 0.34620 0.34732 0.35641 0.38552 Eigenvalues --- 0.89327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.11223370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14304 0.04876 -0.23120 -0.14924 0.18865 Iteration 1 RMS(Cart)= 0.01732626 RMS(Int)= 0.00009101 Iteration 2 RMS(Cart)= 0.00012876 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00022 0.00018 0.00005 0.00023 2.89791 R2 2.90039 0.00004 -0.00034 -0.00039 -0.00074 2.89965 R3 2.06096 -0.00006 0.00000 0.00011 0.00010 2.06107 R4 2.06847 0.00006 0.00012 0.00008 0.00020 2.06867 R5 2.89861 0.00002 0.00022 -0.00029 -0.00007 2.89854 R6 2.93954 -0.00011 0.00056 -0.00103 -0.00048 2.93907 R7 2.07921 0.00006 0.00021 0.00006 0.00027 2.07948 R8 2.90338 -0.00004 -0.00021 -0.00020 -0.00041 2.90297 R9 2.05970 0.00009 -0.00005 0.00031 0.00026 2.05996 R10 2.06936 -0.00001 0.00014 0.00000 0.00014 2.06951 R11 2.85970 -0.00068 -0.00055 -0.00073 -0.00128 2.85842 R12 2.07183 0.00006 0.00003 0.00029 0.00032 2.07215 R13 2.05884 -0.00001 0.00031 -0.00010 0.00020 2.05904 R14 2.85951 -0.00060 -0.00056 -0.00065 -0.00121 2.85830 R15 2.27600 0.00153 0.00141 0.00049 0.00191 2.27791 R16 2.07148 0.00002 0.00000 0.00016 0.00016 2.07165 R17 2.05883 -0.00002 0.00031 -0.00012 0.00018 2.05901 R18 2.89980 -0.00003 0.00015 -0.00026 -0.00012 2.89968 R19 2.89911 -0.00012 0.00014 -0.00051 -0.00037 2.89874 R20 2.89661 0.00001 -0.00018 0.00021 0.00002 2.89663 R21 2.06087 -0.00004 -0.00001 0.00002 0.00000 2.06088 R22 2.06592 0.00005 0.00008 0.00007 0.00016 2.06607 R23 2.06390 0.00006 0.00017 0.00012 0.00029 2.06419 R24 2.06144 0.00001 0.00003 0.00014 0.00016 2.06160 R25 2.06400 -0.00001 0.00014 -0.00006 0.00008 2.06409 R26 2.06718 0.00002 0.00012 0.00012 0.00024 2.06743 R27 2.06243 -0.00001 0.00013 -0.00013 0.00000 2.06243 R28 2.06498 -0.00003 0.00009 -0.00009 0.00000 2.06497 R29 2.06381 -0.00003 0.00018 -0.00001 0.00017 2.06397 A1 1.95528 0.00003 0.00022 -0.00059 -0.00037 1.95491 A2 1.93832 0.00012 0.00072 0.00109 0.00181 1.94013 A3 1.90622 -0.00007 -0.00042 -0.00093 -0.00134 1.90488 A4 1.89951 -0.00008 -0.00038 0.00106 0.00068 1.90019 A5 1.89531 0.00004 0.00004 -0.00010 -0.00006 1.89525 A6 1.86663 -0.00003 -0.00021 -0.00056 -0.00077 1.86585 A7 1.89970 -0.00018 -0.00092 -0.00058 -0.00150 1.89821 A8 1.97617 0.00028 0.00020 0.00032 0.00052 1.97669 A9 1.87706 -0.00001 0.00008 0.00095 0.00103 1.87809 A10 1.98771 -0.00011 0.00085 -0.00088 -0.00004 1.98768 A11 1.86830 0.00006 -0.00031 -0.00036 -0.00067 1.86763 A12 1.84797 -0.00003 0.00007 0.00067 0.00074 1.84871 A13 1.95516 -0.00002 0.00029 -0.00031 -0.00002 1.95514 A14 1.93454 0.00008 0.00053 0.00003 0.00056 1.93510 A15 1.91259 -0.00004 -0.00012 -0.00010 -0.00021 1.91238 A16 1.88982 -0.00001 -0.00086 0.00052 -0.00033 1.88948 A17 1.90164 0.00003 0.00027 0.00024 0.00050 1.90214 A18 1.86770 -0.00003 -0.00014 -0.00038 -0.00052 1.86718 A19 1.94822 0.00000 0.00046 0.00197 0.00242 1.95064 A20 1.90004 0.00004 0.00006 -0.00023 -0.00016 1.89988 A21 1.95399 0.00000 0.00032 0.00011 0.00042 1.95441 A22 1.87328 -0.00007 -0.00090 -0.00113 -0.00203 1.87125 A23 1.89710 0.00006 0.00028 -0.00012 0.00016 1.89726 A24 1.88858 -0.00003 -0.00029 -0.00074 -0.00102 1.88756 A25 1.99841 0.00041 0.00045 0.00106 0.00151 1.99992 A26 2.14225 -0.00024 -0.00024 -0.00063 -0.00087 2.14137 A27 2.14241 -0.00017 -0.00021 -0.00038 -0.00059 2.14182 A28 1.93318 -0.00017 -0.00047 -0.00069 -0.00116 1.93202 A29 1.90582 0.00002 0.00035 0.00019 0.00054 1.90636 A30 1.95551 0.00008 0.00046 0.00069 0.00115 1.95667 A31 1.87954 0.00005 -0.00052 0.00012 -0.00040 1.87914 A32 1.89695 0.00007 0.00030 0.00000 0.00031 1.89725 A33 1.89084 -0.00005 -0.00016 -0.00033 -0.00049 1.89035 A34 1.91112 0.00015 0.00056 -0.00002 0.00054 1.91166 A35 1.91960 -0.00007 0.00098 -0.00114 -0.00016 1.91944 A36 1.95732 -0.00009 -0.00050 -0.00054 -0.00104 1.95628 A37 1.87992 -0.00011 -0.00072 0.00024 -0.00048 1.87944 A38 1.89671 0.00001 -0.00019 0.00078 0.00059 1.89730 A39 1.89742 0.00010 -0.00015 0.00073 0.00057 1.89799 A40 1.95762 0.00011 0.00033 0.00032 0.00065 1.95827 A41 1.93712 -0.00004 -0.00009 -0.00023 -0.00032 1.93680 A42 1.92099 -0.00002 0.00009 -0.00020 -0.00011 1.92087 A43 1.88990 -0.00001 0.00000 0.00012 0.00012 1.89002 A44 1.87264 -0.00003 -0.00015 0.00016 0.00001 1.87265 A45 1.88286 -0.00001 -0.00020 -0.00016 -0.00036 1.88249 A46 1.95411 0.00003 0.00028 -0.00036 -0.00008 1.95403 A47 1.92008 -0.00002 0.00007 -0.00009 -0.00002 1.92007 A48 1.94013 -0.00003 -0.00011 -0.00009 -0.00020 1.93993 A49 1.87436 0.00002 -0.00001 0.00079 0.00078 1.87514 A50 1.89006 -0.00002 -0.00005 -0.00032 -0.00038 1.88968 A51 1.88244 0.00001 -0.00018 0.00011 -0.00007 1.88236 A52 1.95141 -0.00008 0.00006 -0.00057 -0.00051 1.95090 A53 1.91479 0.00010 0.00002 0.00063 0.00065 1.91545 A54 1.95159 0.00003 -0.00011 0.00007 -0.00004 1.95155 A55 1.87581 0.00001 0.00016 0.00033 0.00048 1.87630 A56 1.89092 -0.00002 -0.00022 -0.00050 -0.00072 1.89020 A57 1.87622 -0.00005 0.00010 0.00007 0.00017 1.87639 D1 1.01727 0.00004 0.00119 0.00376 0.00494 1.02221 D2 -3.03642 -0.00004 0.00173 0.00236 0.00409 -3.03234 D3 -1.00110 0.00007 0.00198 0.00398 0.00596 -0.99515 D4 -3.13776 0.00004 0.00136 0.00550 0.00686 -3.13090 D5 -0.90826 -0.00004 0.00190 0.00410 0.00600 -0.90226 D6 1.12706 0.00007 0.00215 0.00572 0.00787 1.13493 D7 -1.08327 0.00003 0.00128 0.00489 0.00616 -1.07711 D8 1.14623 -0.00005 0.00182 0.00349 0.00530 1.15153 D9 -3.10164 0.00006 0.00206 0.00511 0.00717 -3.09446 D10 -0.96209 0.00007 -0.00117 -0.00236 -0.00354 -0.96562 D11 1.10491 0.00004 -0.00187 -0.00252 -0.00439 1.10052 D12 -3.08346 0.00004 -0.00155 -0.00236 -0.00391 -3.08737 D13 -3.11231 -0.00005 -0.00197 -0.00411 -0.00607 -3.11838 D14 -1.04531 -0.00008 -0.00266 -0.00426 -0.00693 -1.05223 D15 1.04951 -0.00007 -0.00234 -0.00410 -0.00644 1.04306 D16 1.14478 0.00001 -0.00153 -0.00396 -0.00549 1.13929 D17 -3.07140 -0.00001 -0.00223 -0.00412 -0.00635 -3.07775 D18 -0.97659 -0.00001 -0.00190 -0.00396 -0.00586 -0.98245 D19 -0.99519 0.00005 0.00021 0.00010 0.00031 -0.99488 D20 -3.10814 0.00003 0.00073 -0.00038 0.00036 -3.10778 D21 1.11757 0.00005 0.00065 0.00013 0.00079 1.11836 D22 3.06505 -0.00008 0.00004 0.00083 0.00087 3.06592 D23 0.95210 -0.00010 0.00056 0.00035 0.00092 0.95301 D24 -1.10538 -0.00009 0.00048 0.00086 0.00135 -1.10403 D25 1.02882 -0.00002 -0.00033 0.00074 0.00041 1.02923 D26 -1.08413 -0.00004 0.00020 0.00026 0.00046 -1.08367 D27 3.14158 -0.00003 0.00012 0.00077 0.00089 -3.14072 D28 1.14144 0.00015 0.00449 0.02215 0.02664 1.16808 D29 -3.07918 0.00007 0.00453 0.02176 0.02629 -3.05289 D30 -0.96549 0.00010 0.00467 0.02153 0.02620 -0.93929 D31 -2.95897 0.00004 0.00411 0.02088 0.02499 -2.93398 D32 -0.89640 -0.00004 0.00415 0.02049 0.02463 -0.87177 D33 1.21728 -0.00001 0.00429 0.02026 0.02455 1.24183 D34 -0.91095 0.00004 0.00423 0.02039 0.02463 -0.88632 D35 1.15162 -0.00005 0.00427 0.02000 0.02427 1.17589 D36 -3.01789 -0.00002 0.00442 0.01977 0.02419 -2.99370 D37 0.92742 -0.00010 -0.00108 -0.00381 -0.00489 0.92253 D38 -1.13730 -0.00004 -0.00028 -0.00346 -0.00374 -1.14104 D39 3.05868 -0.00003 -0.00016 -0.00246 -0.00262 3.05606 D40 3.06601 -0.00003 -0.00081 -0.00361 -0.00443 3.06158 D41 1.00128 0.00003 -0.00002 -0.00326 -0.00328 0.99800 D42 -1.08592 0.00004 0.00010 -0.00226 -0.00216 -1.08807 D43 -1.19165 -0.00006 -0.00130 -0.00366 -0.00495 -1.19660 D44 3.02681 0.00000 -0.00050 -0.00330 -0.00380 3.02301 D45 0.93961 0.00001 -0.00038 -0.00230 -0.00269 0.93693 D46 -0.87533 0.00000 0.00129 0.00447 0.00577 -0.86956 D47 2.24985 -0.00001 0.00162 0.00789 0.00951 2.25936 D48 1.20533 0.00001 0.00107 0.00462 0.00569 1.21102 D49 -1.95268 -0.00001 0.00140 0.00804 0.00943 -1.94324 D50 -3.03899 -0.00003 0.00039 0.00309 0.00348 -3.03551 D51 0.08618 -0.00004 0.00072 0.00650 0.00723 0.09341 D52 0.88846 -0.00002 -0.00040 -0.00201 -0.00242 0.88604 D53 -1.19443 0.00002 -0.00024 -0.00191 -0.00215 -1.19658 D54 3.04393 0.00001 0.00007 -0.00159 -0.00152 3.04241 D55 -2.23671 -0.00001 -0.00074 -0.00542 -0.00616 -2.24287 D56 1.96359 0.00003 -0.00057 -0.00532 -0.00590 1.95769 D57 -0.08124 0.00003 -0.00026 -0.00500 -0.00526 -0.08650 D58 -1.12530 -0.00002 0.00300 0.00827 0.01127 -1.11403 D59 0.99128 0.00001 0.00317 0.00847 0.01164 1.00293 D60 3.07441 -0.00004 0.00292 0.00799 0.01091 3.08532 D61 3.07076 0.00004 0.00194 0.00950 0.01144 3.08219 D62 -1.09585 0.00007 0.00211 0.00971 0.01181 -1.08403 D63 0.98728 0.00002 0.00185 0.00923 0.01108 0.99836 D64 1.01807 -0.00003 0.00262 0.00809 0.01071 1.02878 D65 3.13465 0.00000 0.00279 0.00830 0.01108 -3.13745 D66 -1.06541 -0.00005 0.00253 0.00782 0.01035 -1.05506 D67 1.25314 -0.00010 0.00140 -0.00606 -0.00465 1.24848 D68 -2.94727 -0.00007 0.00161 -0.00535 -0.00374 -2.95101 D69 -0.86334 -0.00008 0.00135 -0.00533 -0.00397 -0.86731 D70 -2.94832 -0.00003 0.00220 -0.00658 -0.00438 -2.95269 D71 -0.86554 0.00001 0.00241 -0.00587 -0.00346 -0.86900 D72 1.21839 0.00000 0.00216 -0.00585 -0.00369 1.21470 D73 -0.89609 -0.00002 0.00150 -0.00513 -0.00364 -0.89973 D74 1.18668 0.00002 0.00171 -0.00443 -0.00272 1.18396 D75 -3.01257 0.00000 0.00145 -0.00440 -0.00295 -3.01552 D76 1.14220 0.00004 0.00232 0.00721 0.00954 1.15174 D77 -3.06162 0.00007 0.00257 0.00768 0.01025 -3.05137 D78 -0.98164 0.00010 0.00264 0.00823 0.01087 -0.97077 D79 -0.97305 -0.00010 0.00207 0.00705 0.00912 -0.96393 D80 1.10632 -0.00007 0.00232 0.00751 0.00983 1.11615 D81 -3.09688 -0.00004 0.00239 0.00806 0.01045 -3.08643 D82 -3.01457 -0.00003 0.00312 0.00593 0.00905 -3.00552 D83 -0.93521 -0.00001 0.00337 0.00639 0.00976 -0.92544 D84 1.14478 0.00002 0.00344 0.00695 0.01038 1.15516 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.067211 0.001800 NO RMS Displacement 0.017324 0.001200 NO Predicted change in Energy=-8.739559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049785 0.058514 -0.006633 2 6 0 -0.012753 -0.008668 1.524128 3 6 0 1.417844 -0.068548 2.074105 4 6 0 2.204813 -1.258264 1.503909 5 6 0 2.167428 -1.282524 -0.008043 6 6 0 0.784440 -1.148127 -0.605611 7 1 0 0.229134 -2.063076 -0.368323 8 1 0 0.877385 -1.075334 -1.688776 9 8 0 3.161188 -1.386746 -0.682293 10 1 0 1.743636 -2.189123 1.854918 11 1 0 3.245184 -1.251813 1.827659 12 1 0 1.412944 -0.151698 3.161001 13 1 0 1.945115 0.858850 1.826641 14 6 0 -0.882682 1.116698 2.153172 15 6 0 -2.352296 0.906482 1.765151 16 1 0 -2.511291 0.994949 0.689867 17 1 0 -2.704203 -0.078272 2.084155 18 1 0 -2.978875 1.659071 2.249065 19 6 0 -0.791489 1.056179 3.683210 20 1 0 0.183723 1.383000 4.046981 21 1 0 -1.543389 1.711350 4.128681 22 1 0 -0.971681 0.041173 4.049550 23 6 0 -0.446036 2.510574 1.688392 24 1 0 -0.620759 2.654596 0.620747 25 1 0 -1.018842 3.273628 2.221042 26 1 0 0.611705 2.692959 1.890474 27 1 0 -0.502023 -0.956087 1.796014 28 1 0 -0.949802 0.113429 -0.439497 29 1 0 0.576310 0.970816 -0.304679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533510 0.000000 3 C 2.493432 1.533841 0.000000 4 C 2.942752 2.545486 1.536186 0.000000 5 C 2.506550 2.953548 2.524075 1.512609 0.000000 6 C 1.534429 2.543554 2.957628 2.545518 1.512549 7 H 2.159659 2.803654 3.369960 2.838359 2.120388 8 H 2.190921 3.500411 3.932555 3.462480 2.128850 9 O 3.496587 4.103814 3.517758 2.389695 1.205419 10 H 3.374370 2.819346 2.156622 1.096535 2.114745 11 H 3.910519 3.500242 2.190895 1.089599 2.128921 12 H 3.454895 2.175413 1.090083 2.144178 3.448312 13 H 2.755669 2.162718 1.095135 2.157261 2.828599 14 C 2.579537 1.555288 2.589108 3.949002 4.441879 15 C 3.102944 2.523698 3.906417 5.051892 5.325773 16 H 2.814451 2.818852 4.299447 5.289733 5.250178 17 H 3.460427 2.749978 4.122071 5.082077 5.436939 18 H 4.101553 3.479190 4.727199 5.994724 6.342865 19 C 3.913825 2.530211 2.955568 4.368504 5.277316 20 H 4.266614 2.887928 2.742679 4.186681 5.242454 21 H 4.729788 3.476349 4.019729 5.455003 6.312363 22 H 4.182860 2.701812 3.102299 4.273048 5.298136 23 C 3.021846 2.561503 3.205417 4.611418 4.908735 24 H 2.753703 2.877280 3.699144 4.906558 4.865211 25 H 4.054807 3.503051 4.138740 5.607520 5.989962 26 H 3.294704 2.796953 2.882621 4.277802 4.672163 27 H 2.140898 1.100414 2.133295 2.739270 3.238387 28 H 1.090669 2.179171 3.457897 3.950945 3.442666 29 H 1.094694 2.156598 2.728932 3.300274 2.774380 6 7 8 9 10 6 C 0.000000 7 H 1.096268 0.000000 8 H 1.089580 1.771853 0.000000 9 O 2.389926 3.025382 2.515103 0.000000 10 H 2.838649 2.693029 3.814274 3.015079 0.000000 11 H 3.462198 3.817989 4.242986 2.514979 1.770294 12 H 3.946549 4.184603 4.965910 4.399160 2.442603 13 H 3.360204 4.037340 4.152020 3.579984 3.054756 14 C 3.939494 4.207736 4.760610 5.537145 4.232606 15 C 4.436332 4.475909 5.127186 6.453478 5.134928 16 H 4.139188 4.240426 4.628946 6.303357 5.440594 17 H 4.533218 4.307965 5.296878 6.615750 4.928642 18 H 5.494731 5.567443 6.152585 7.454544 6.104593 19 C 5.073115 5.214053 6.015540 6.375669 4.505718 20 H 5.330485 5.601108 6.278812 6.237212 4.471971 21 H 6.000743 6.132795 6.889743 7.407882 5.584641 22 H 5.115557 5.038594 6.131397 6.442818 4.142895 23 C 4.490280 5.060061 5.100534 5.815610 5.187441 24 H 4.235474 4.894590 4.635807 5.686253 5.529480 25 H 5.549208 6.061573 6.147831 6.900803 6.132453 26 H 4.584127 5.279053 5.204003 5.455546 5.011712 27 H 2.731239 2.538577 3.749767 4.443713 2.562583 28 H 2.150979 2.476314 2.512462 4.382888 4.221456 29 H 2.150301 3.054355 2.488594 3.518846 4.001465 11 12 13 14 15 11 H 0.000000 12 H 2.518960 0.000000 13 H 2.478927 1.756397 0.000000 14 C 4.770229 2.809705 2.858242 0.000000 15 C 5.999494 4.152731 4.298115 1.534443 0.000000 16 H 6.283272 4.777124 4.601123 2.192818 1.090569 17 H 6.069448 4.256276 4.749808 2.179600 1.093317 18 H 6.884020 4.837208 5.006443 2.167345 1.092321 19 C 5.006458 2.567332 3.312822 1.533947 2.477394 20 H 4.608706 2.156674 2.882212 2.189669 3.444592 21 H 6.083212 3.625914 4.265654 2.166282 2.624580 22 H 4.938681 2.552089 3.757343 2.181954 2.805947 23 C 5.272576 3.565400 2.909452 1.532831 2.492555 24 H 5.626916 4.296990 3.355979 2.186793 2.713629 25 H 6.230271 4.304644 3.843403 2.162289 2.754872 26 H 4.743456 3.216876 2.268482 2.187877 3.463021 27 H 3.758991 2.485423 3.046871 2.137499 2.625571 28 H 4.960018 4.314677 3.751210 2.780825 2.730640 29 H 4.075516 3.737771 2.535486 2.861988 3.586790 16 17 18 19 20 16 H 0.000000 17 H 1.770045 0.000000 18 H 1.758064 1.766635 0.000000 19 C 3.452763 2.739057 2.684196 0.000000 20 H 4.322487 3.785250 3.648389 1.090954 0.000000 21 H 3.643557 2.954712 2.365652 1.092267 1.759945 22 H 3.816747 2.622723 3.144546 1.094035 1.770725 23 C 2.749445 3.458045 2.730326 2.492770 2.689045 24 H 2.516608 3.735087 3.033677 3.458723 3.742089 25 H 3.124784 3.754253 2.539548 2.665840 2.890448 26 H 3.752039 4.325793 3.753635 2.803909 2.559235 27 H 3.011189 2.388134 3.630303 2.773899 3.317895 28 H 2.119148 3.079528 3.706010 4.232086 4.798455 29 H 3.243915 4.191525 4.431099 4.216802 4.388732 21 22 23 24 25 21 H 0.000000 22 H 1.767089 0.000000 23 C 2.792482 3.456778 0.000000 24 H 3.747875 4.325485 1.091392 0.000000 25 H 2.520903 3.714086 1.092736 1.761424 0.000000 26 H 3.258460 3.768381 1.092208 1.769929 1.762140 27 H 3.693372 2.508691 3.468783 3.798998 4.282317 28 H 4.875853 4.489682 3.244688 2.773070 4.131597 29 H 4.969527 4.713791 2.718158 2.263737 3.771833 26 27 28 29 26 H 0.000000 27 H 3.816392 0.000000 28 H 3.810649 2.518308 0.000000 29 H 2.790292 3.047731 1.755649 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385944 -1.235723 0.118398 2 6 0 0.371488 0.007938 -0.362494 3 6 0 -0.382122 1.257690 0.109587 4 6 0 -1.836258 1.274758 -0.385454 5 6 0 -2.563633 -0.003874 -0.033299 6 6 0 -1.826883 -1.270645 -0.407860 7 1 0 -1.810106 -1.334577 -1.502133 8 1 0 -2.383215 -2.125043 -0.023563 9 8 0 -3.637560 -0.012394 0.514097 10 1 0 -1.837429 1.358212 -1.478808 11 1 0 -2.395166 2.117704 0.019872 12 1 0 0.109551 2.164245 -0.243538 13 1 0 -0.377869 1.297082 1.204005 14 6 0 1.877872 -0.002721 0.024307 15 6 0 2.594893 -1.125930 -0.736482 16 1 0 2.225284 -2.113440 -0.457999 17 1 0 2.473814 -1.006252 -1.816463 18 1 0 3.664309 -1.105098 -0.514945 19 6 0 2.531955 1.324776 -0.379328 20 1 0 2.207337 2.149501 0.256780 21 1 0 3.617826 1.249244 -0.288623 22 1 0 2.299067 1.580031 -1.417364 23 6 0 2.085357 -0.217038 1.527833 24 1 0 1.759787 -1.209569 1.844097 25 1 0 3.146919 -0.126480 1.770645 26 1 0 1.547934 0.525576 2.121650 27 1 0 0.342270 0.010815 -1.462517 28 1 0 0.123745 -2.150049 -0.187844 29 1 0 -0.413935 -1.238132 1.212731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114197 0.6459444 0.5841688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.6693313126 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.59D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005887 0.000072 -0.000394 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062479667 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058173 -0.000014077 0.000019812 2 6 -0.000136386 0.000106863 0.000122765 3 6 0.000063098 -0.000057092 0.000074836 4 6 0.000318193 0.000105198 -0.000451389 5 6 -0.000604603 -0.000259836 0.000410578 6 6 0.000505419 -0.000091718 -0.000201672 7 1 -0.000032073 0.000049252 -0.000002512 8 1 -0.000019493 -0.000010274 0.000081824 9 8 0.000071492 0.000180855 -0.000030734 10 1 -0.000000999 -0.000006814 0.000006529 11 1 -0.000078183 -0.000011788 -0.000016443 12 1 0.000081972 -0.000015695 -0.000120302 13 1 0.000001024 0.000016972 0.000014010 14 6 -0.000029176 -0.000026984 0.000034516 15 6 0.000113857 -0.000019263 0.000044091 16 1 0.000009968 -0.000081435 -0.000051950 17 1 0.000034097 0.000036988 0.000008881 18 1 -0.000021969 -0.000008308 -0.000001116 19 6 -0.000116584 0.000076433 0.000073561 20 1 -0.000081321 -0.000019625 0.000007383 21 1 0.000019536 -0.000018777 -0.000027708 22 1 -0.000014257 0.000001449 -0.000022735 23 6 -0.000043380 0.000042718 0.000138740 24 1 -0.000000939 -0.000094642 0.000009889 25 1 0.000034812 -0.000018869 -0.000026020 26 1 -0.000012350 0.000000641 -0.000020110 27 1 0.000068820 -0.000015941 -0.000071279 28 1 -0.000064021 0.000128423 -0.000012047 29 1 -0.000008382 0.000025345 0.000008605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604603 RMS 0.000131011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367747 RMS 0.000080539 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (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= -6.76D-06 DEPred=-8.74D-06 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 7.3836D-01 2.8540D-01 Trust test= 7.74D-01 RLast= 9.51D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00334 0.00360 0.00402 0.00489 Eigenvalues --- 0.00601 0.00719 0.01660 0.02154 0.03152 Eigenvalues --- 0.03743 0.04085 0.04457 0.04584 0.04820 Eigenvalues --- 0.04894 0.04939 0.05183 0.05335 0.05373 Eigenvalues --- 0.05493 0.05590 0.05603 0.05637 0.05757 Eigenvalues --- 0.05858 0.06011 0.06390 0.07862 0.08289 Eigenvalues --- 0.08313 0.09146 0.09292 0.09381 0.09993 Eigenvalues --- 0.12580 0.14149 0.14507 0.15439 0.15984 Eigenvalues --- 0.15995 0.16000 0.16000 0.16001 0.16017 Eigenvalues --- 0.16053 0.16101 0.16228 0.17397 0.20837 Eigenvalues --- 0.22340 0.25000 0.27548 0.28103 0.28459 Eigenvalues --- 0.28959 0.29236 0.29531 0.29644 0.30624 Eigenvalues --- 0.30818 0.31959 0.33435 0.33980 0.34078 Eigenvalues --- 0.34113 0.34130 0.34224 0.34263 0.34329 Eigenvalues --- 0.34368 0.34455 0.34488 0.34511 0.34597 Eigenvalues --- 0.34597 0.34620 0.35268 0.35694 0.35931 Eigenvalues --- 0.98796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.58561842D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84135 0.45579 -0.56939 0.13693 0.13532 Iteration 1 RMS(Cart)= 0.00272471 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89791 0.00005 -0.00012 0.00042 0.00030 2.89821 R2 2.89965 0.00016 -0.00008 0.00029 0.00021 2.89986 R3 2.06107 0.00007 0.00011 -0.00001 0.00010 2.06117 R4 2.06867 0.00001 0.00005 0.00003 0.00008 2.06875 R5 2.89854 0.00017 0.00000 0.00041 0.00041 2.89895 R6 2.93907 0.00006 -0.00050 0.00071 0.00022 2.93928 R7 2.07948 -0.00003 0.00010 -0.00011 -0.00001 2.07947 R8 2.90297 0.00005 -0.00003 0.00022 0.00020 2.90317 R9 2.05996 -0.00012 0.00000 -0.00014 -0.00014 2.05982 R10 2.06951 0.00001 0.00009 -0.00009 0.00000 2.06951 R11 2.85842 -0.00037 -0.00033 -0.00086 -0.00119 2.85723 R12 2.07215 0.00002 -0.00001 0.00018 0.00016 2.07231 R13 2.05904 -0.00008 0.00009 -0.00025 -0.00016 2.05889 R14 2.85830 -0.00034 -0.00035 -0.00078 -0.00113 2.85717 R15 2.27791 0.00005 0.00058 0.00002 0.00060 2.27851 R16 2.07165 -0.00001 -0.00001 0.00006 0.00005 2.07170 R17 2.05901 -0.00009 0.00009 -0.00027 -0.00018 2.05883 R18 2.89968 -0.00013 0.00008 -0.00051 -0.00043 2.89925 R19 2.89874 0.00000 0.00019 -0.00041 -0.00023 2.89851 R20 2.89663 -0.00007 -0.00009 -0.00004 -0.00014 2.89649 R21 2.06088 0.00005 0.00007 0.00001 0.00008 2.06095 R22 2.06607 -0.00005 0.00003 -0.00007 -0.00004 2.06603 R23 2.06419 0.00001 0.00001 0.00012 0.00013 2.06431 R24 2.06160 -0.00007 0.00002 -0.00014 -0.00012 2.06148 R25 2.06409 -0.00003 0.00001 -0.00005 -0.00003 2.06405 R26 2.06743 -0.00002 0.00006 -0.00006 0.00000 2.06742 R27 2.06243 -0.00001 0.00007 -0.00010 -0.00004 2.06239 R28 2.06497 -0.00005 0.00002 -0.00012 -0.00010 2.06487 R29 2.06397 -0.00001 0.00010 -0.00014 -0.00004 2.06393 A1 1.95491 -0.00001 -0.00009 -0.00001 -0.00010 1.95480 A2 1.94013 0.00001 0.00017 0.00035 0.00052 1.94066 A3 1.90488 -0.00004 -0.00014 -0.00033 -0.00047 1.90441 A4 1.90019 0.00002 0.00008 0.00059 0.00067 1.90086 A5 1.89525 0.00005 0.00005 -0.00019 -0.00014 1.89511 A6 1.86585 -0.00003 -0.00008 -0.00044 -0.00052 1.86533 A7 1.89821 -0.00011 -0.00022 -0.00068 -0.00090 1.89731 A8 1.97669 -0.00020 -0.00059 0.00013 -0.00046 1.97623 A9 1.87809 0.00004 0.00014 -0.00060 -0.00047 1.87763 A10 1.98768 0.00029 0.00018 0.00127 0.00144 1.98912 A11 1.86763 -0.00002 0.00032 -0.00050 -0.00018 1.86745 A12 1.84871 0.00000 0.00025 0.00027 0.00052 1.84923 A13 1.95514 0.00001 -0.00007 0.00007 0.00001 1.95515 A14 1.93510 0.00007 0.00030 0.00037 0.00068 1.93578 A15 1.91238 -0.00002 -0.00013 0.00000 -0.00013 1.91225 A16 1.88948 -0.00003 -0.00016 -0.00008 -0.00024 1.88924 A17 1.90214 -0.00002 0.00012 -0.00024 -0.00012 1.90202 A18 1.86718 -0.00001 -0.00008 -0.00014 -0.00022 1.86697 A19 1.95064 -0.00002 -0.00008 0.00064 0.00056 1.95120 A20 1.89988 0.00000 0.00001 -0.00029 -0.00028 1.89960 A21 1.95441 0.00000 0.00007 -0.00001 0.00006 1.95447 A22 1.87125 0.00000 -0.00022 0.00011 -0.00010 1.87115 A23 1.89726 0.00003 0.00024 -0.00016 0.00008 1.89734 A24 1.88756 -0.00001 -0.00004 -0.00032 -0.00035 1.88720 A25 1.99992 0.00022 0.00033 0.00083 0.00117 2.00110 A26 2.14137 -0.00013 -0.00018 -0.00052 -0.00069 2.14068 A27 2.14182 -0.00010 -0.00019 -0.00033 -0.00052 2.14130 A28 1.93202 -0.00003 -0.00029 -0.00057 -0.00086 1.93116 A29 1.90636 -0.00003 0.00011 -0.00036 -0.00025 1.90610 A30 1.95667 0.00001 0.00008 0.00027 0.00035 1.95702 A31 1.87914 0.00001 -0.00015 0.00083 0.00068 1.87982 A32 1.89725 0.00004 0.00025 -0.00008 0.00017 1.89742 A33 1.89035 0.00000 -0.00001 -0.00004 -0.00005 1.89030 A34 1.91166 -0.00012 -0.00036 -0.00030 -0.00066 1.91100 A35 1.91944 0.00025 0.00032 0.00124 0.00156 1.92100 A36 1.95628 -0.00011 -0.00064 0.00021 -0.00043 1.95585 A37 1.87944 -0.00009 0.00043 -0.00135 -0.00092 1.87852 A38 1.89730 0.00012 0.00007 -0.00002 0.00005 1.89735 A39 1.89799 -0.00004 0.00023 0.00014 0.00036 1.89835 A40 1.95827 -0.00001 -0.00004 0.00027 0.00022 1.95849 A41 1.93680 -0.00005 0.00011 -0.00059 -0.00048 1.93632 A42 1.92087 0.00004 0.00005 0.00016 0.00021 1.92108 A43 1.89002 0.00000 -0.00008 -0.00004 -0.00012 1.88990 A44 1.87265 0.00001 -0.00001 0.00029 0.00029 1.87293 A45 1.88249 0.00000 -0.00003 -0.00008 -0.00011 1.88239 A46 1.95403 0.00005 0.00020 0.00006 0.00026 1.95428 A47 1.92007 -0.00004 0.00003 -0.00032 -0.00030 1.91977 A48 1.93993 -0.00002 -0.00001 -0.00018 -0.00019 1.93974 A49 1.87514 -0.00001 -0.00003 0.00012 0.00009 1.87523 A50 1.88968 0.00000 -0.00010 0.00020 0.00010 1.88979 A51 1.88236 0.00002 -0.00010 0.00015 0.00005 1.88241 A52 1.95090 -0.00014 0.00008 -0.00106 -0.00099 1.94991 A53 1.91545 0.00008 0.00005 0.00066 0.00071 1.91616 A54 1.95155 0.00003 -0.00015 0.00035 0.00019 1.95174 A55 1.87630 0.00004 0.00008 0.00021 0.00029 1.87659 A56 1.89020 0.00002 -0.00011 -0.00017 -0.00028 1.88991 A57 1.87639 -0.00002 0.00006 0.00005 0.00011 1.87650 D1 1.02221 -0.00002 0.00063 0.00135 0.00198 1.02419 D2 -3.03234 0.00012 0.00024 0.00258 0.00282 -3.02952 D3 -0.99515 0.00004 0.00030 0.00261 0.00290 -0.99224 D4 -3.13090 0.00000 0.00080 0.00236 0.00315 -3.12774 D5 -0.90226 0.00015 0.00041 0.00359 0.00399 -0.89826 D6 1.13493 0.00007 0.00046 0.00361 0.00408 1.13901 D7 -1.07711 -0.00005 0.00072 0.00182 0.00253 -1.07458 D8 1.15153 0.00010 0.00032 0.00305 0.00337 1.15490 D9 -3.09446 0.00001 0.00038 0.00307 0.00345 -3.09101 D10 -0.96562 0.00005 -0.00040 -0.00109 -0.00150 -0.96712 D11 1.10052 0.00004 -0.00070 -0.00064 -0.00134 1.09918 D12 -3.08737 0.00002 -0.00058 -0.00076 -0.00134 -3.08871 D13 -3.11838 0.00003 -0.00062 -0.00194 -0.00257 -3.12095 D14 -1.05223 0.00001 -0.00092 -0.00150 -0.00241 -1.05465 D15 1.04306 0.00000 -0.00080 -0.00162 -0.00242 1.04064 D16 1.13929 0.00003 -0.00060 -0.00163 -0.00224 1.13705 D17 -3.07775 0.00001 -0.00089 -0.00119 -0.00208 -3.07983 D18 -0.98245 -0.00001 -0.00078 -0.00131 -0.00209 -0.98454 D19 -0.99488 0.00001 -0.00027 0.00031 0.00005 -0.99482 D20 -3.10778 -0.00001 -0.00023 0.00011 -0.00012 -3.10790 D21 1.11836 -0.00003 -0.00024 0.00005 -0.00019 1.11817 D22 3.06592 0.00014 0.00056 -0.00027 0.00030 3.06621 D23 0.95301 0.00012 0.00060 -0.00048 0.00012 0.95313 D24 -1.10403 0.00010 0.00059 -0.00053 0.00006 -1.10397 D25 1.02923 -0.00001 -0.00005 -0.00100 -0.00104 1.02819 D26 -1.08367 -0.00003 -0.00002 -0.00120 -0.00122 -1.08489 D27 -3.14072 -0.00005 -0.00002 -0.00126 -0.00128 3.14119 D28 1.16808 -0.00001 -0.00515 0.00412 -0.00103 1.16705 D29 -3.05289 -0.00005 -0.00465 0.00304 -0.00162 -3.05451 D30 -0.93929 0.00000 -0.00457 0.00421 -0.00036 -0.93965 D31 -2.93398 -0.00009 -0.00580 0.00434 -0.00145 -2.93543 D32 -0.87177 -0.00013 -0.00530 0.00326 -0.00204 -0.87381 D33 1.24183 -0.00008 -0.00522 0.00444 -0.00078 1.24105 D34 -0.88632 0.00005 -0.00515 0.00461 -0.00054 -0.88687 D35 1.17589 0.00001 -0.00465 0.00353 -0.00113 1.17476 D36 -2.99370 0.00005 -0.00457 0.00470 0.00013 -2.99357 D37 0.92253 -0.00006 -0.00022 -0.00155 -0.00177 0.92077 D38 -1.14104 -0.00005 0.00009 -0.00189 -0.00180 -1.14284 D39 3.05606 -0.00003 0.00009 -0.00130 -0.00121 3.05485 D40 3.06158 0.00002 0.00002 -0.00109 -0.00107 3.06051 D41 0.99800 0.00003 0.00033 -0.00143 -0.00110 0.99690 D42 -1.08807 0.00004 0.00032 -0.00084 -0.00052 -1.08859 D43 -1.19660 -0.00002 -0.00009 -0.00143 -0.00153 -1.19812 D44 3.02301 -0.00001 0.00022 -0.00177 -0.00156 3.02145 D45 0.93693 0.00000 0.00021 -0.00118 -0.00097 0.93596 D46 -0.86956 0.00003 0.00019 0.00153 0.00172 -0.86784 D47 2.25936 -0.00004 -0.00120 -0.00021 -0.00141 2.25794 D48 1.21102 0.00002 0.00001 0.00162 0.00164 1.21266 D49 -1.94324 -0.00005 -0.00138 -0.00013 -0.00150 -1.94474 D50 -3.03551 0.00002 -0.00001 0.00122 0.00121 -3.03430 D51 0.09341 -0.00005 -0.00140 -0.00052 -0.00193 0.09148 D52 0.88604 -0.00004 0.00006 -0.00052 -0.00047 0.88558 D53 -1.19658 0.00000 0.00019 -0.00026 -0.00007 -1.19666 D54 3.04241 -0.00002 0.00014 -0.00062 -0.00048 3.04194 D55 -2.24287 0.00003 0.00145 0.00122 0.00267 -2.24020 D56 1.95769 0.00008 0.00158 0.00149 0.00306 1.96075 D57 -0.08650 0.00006 0.00153 0.00113 0.00266 -0.08384 D58 -1.11403 0.00015 0.00254 0.00344 0.00598 -1.10805 D59 1.00293 0.00011 0.00248 0.00316 0.00564 1.00857 D60 3.08532 0.00011 0.00254 0.00279 0.00534 3.09066 D61 3.08219 -0.00002 0.00210 0.00291 0.00502 3.08721 D62 -1.08403 -0.00006 0.00204 0.00263 0.00468 -1.07936 D63 0.99836 -0.00006 0.00211 0.00227 0.00437 1.00273 D64 1.02878 0.00001 0.00156 0.00350 0.00506 1.03384 D65 -3.13745 -0.00002 0.00150 0.00322 0.00472 -3.13273 D66 -1.05506 -0.00003 0.00157 0.00285 0.00442 -1.05064 D67 1.24848 0.00003 -0.00104 -0.00103 -0.00207 1.24641 D68 -2.95101 0.00002 -0.00093 -0.00106 -0.00199 -2.95300 D69 -0.86731 0.00000 -0.00104 -0.00120 -0.00225 -0.86955 D70 -2.95269 -0.00004 -0.00104 -0.00149 -0.00253 -2.95522 D71 -0.86900 -0.00004 -0.00093 -0.00152 -0.00245 -0.87145 D72 1.21470 -0.00006 -0.00104 -0.00166 -0.00270 1.21200 D73 -0.89973 0.00003 -0.00060 -0.00218 -0.00278 -0.90250 D74 1.18396 0.00002 -0.00049 -0.00221 -0.00270 1.18127 D75 -3.01552 0.00001 -0.00060 -0.00235 -0.00295 -3.01847 D76 1.15174 -0.00014 -0.00061 -0.00063 -0.00124 1.15050 D77 -3.05137 -0.00013 -0.00043 -0.00061 -0.00104 -3.05241 D78 -0.97077 -0.00009 -0.00041 0.00011 -0.00030 -0.97107 D79 -0.96393 0.00000 0.00021 -0.00037 -0.00016 -0.96409 D80 1.11615 0.00001 0.00039 -0.00036 0.00004 1.11619 D81 -3.08643 0.00005 0.00041 0.00036 0.00077 -3.08566 D82 -3.00552 0.00007 -0.00047 0.00117 0.00070 -3.00482 D83 -0.92544 0.00008 -0.00028 0.00118 0.00090 -0.92454 D84 1.15516 0.00012 -0.00026 0.00190 0.00164 1.15680 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.012556 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-3.988935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050684 0.059488 -0.005650 2 6 0 -0.011586 -0.008250 1.525256 3 6 0 1.419805 -0.068485 2.073732 4 6 0 2.206132 -1.258087 1.502136 5 6 0 2.165554 -1.283772 -0.009080 6 6 0 0.782701 -1.148576 -0.605265 7 1 0 0.226039 -2.062444 -0.366869 8 1 0 0.874551 -1.076582 -1.688481 9 8 0 3.158798 -1.386649 -0.684865 10 1 0 1.746135 -2.188960 1.854918 11 1 0 3.247082 -1.251233 1.823727 12 1 0 1.416816 -0.151934 3.160539 13 1 0 1.946838 0.858932 1.825824 14 6 0 -0.882418 1.116631 2.154199 15 6 0 -2.351164 0.905443 1.764319 16 1 0 -2.508125 0.988305 0.688250 17 1 0 -2.703854 -0.077583 2.087682 18 1 0 -2.978499 1.660577 2.243415 19 6 0 -0.794682 1.056671 3.684339 20 1 0 0.180251 1.381644 4.050316 21 1 0 -1.546373 1.713577 4.127558 22 1 0 -0.977909 0.042175 4.050584 23 6 0 -0.445883 2.510478 1.689465 24 1 0 -0.619448 2.652905 0.621437 25 1 0 -1.019390 3.273970 2.220620 26 1 0 0.611628 2.693400 1.892142 27 1 0 -0.500120 -0.956253 1.796404 28 1 0 -0.948680 0.117916 -0.438705 29 1 0 0.579629 0.970683 -0.302942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533668 0.000000 3 C 2.492931 1.534059 0.000000 4 C 2.942003 2.545761 1.536290 0.000000 5 C 2.505401 2.953148 2.524118 1.511979 0.000000 6 C 1.534538 2.543689 2.957960 2.545444 1.511951 7 H 2.159589 2.802912 3.370087 2.839179 2.120392 8 H 2.191194 3.500668 3.932914 3.462093 2.128380 9 O 3.494713 4.103164 3.517316 2.388949 1.205738 10 H 3.375172 2.820241 2.156568 1.096620 2.114183 11 H 3.909165 3.500430 2.190967 1.089516 2.128366 12 H 3.454818 2.176035 1.090010 2.144037 3.447920 13 H 2.754780 2.162816 1.095137 2.157262 2.829468 14 C 2.579376 1.555402 2.590600 3.950141 4.442054 15 C 3.101178 2.523016 3.906979 5.051589 5.323377 16 H 2.809217 2.815387 4.297092 5.285159 5.243269 17 H 3.462413 2.751261 4.123693 5.083741 5.437135 18 H 4.098503 3.478980 4.729009 5.995706 6.340678 19 C 3.914721 2.531588 2.960402 4.373214 5.280342 20 H 4.267990 2.888691 2.747044 4.191133 5.246386 21 H 4.729695 3.477390 4.023948 5.459389 6.314609 22 H 4.184655 2.704368 3.109537 4.280582 5.302864 23 C 3.021150 2.561166 3.206166 4.611980 4.909276 24 H 2.751023 2.875436 3.697794 4.904630 4.863251 25 H 4.053915 3.503165 4.140441 5.608899 5.990696 26 H 3.294505 2.796769 2.883424 4.278878 4.674102 27 H 2.140681 1.100407 2.133344 2.738886 3.236180 28 H 1.090723 2.179726 3.457862 3.951340 3.442057 29 H 1.094734 2.156421 2.726600 3.297155 2.772017 6 7 8 9 10 6 C 0.000000 7 H 1.096294 0.000000 8 H 1.089485 1.771765 0.000000 9 O 2.389320 3.026367 2.514194 0.000000 10 H 2.839561 2.695002 3.814803 3.014933 0.000000 11 H 3.461750 3.818831 4.242052 2.513795 1.770070 12 H 3.946730 4.184568 4.966087 4.398427 2.441838 13 H 3.360878 4.037759 4.152873 3.579811 3.054632 14 C 3.939344 4.206065 4.760600 5.536978 4.233887 15 C 4.433400 4.471274 5.124011 6.450727 5.135309 16 H 4.131462 4.230366 4.621158 6.296020 5.436438 17 H 4.533769 4.306828 5.297395 6.615993 4.930973 18 H 5.491169 5.562691 6.147995 7.451632 6.106720 19 C 5.074639 5.213736 6.017001 6.378853 4.509618 20 H 5.332859 5.601371 6.281617 6.241564 4.474480 21 H 6.001344 6.131856 6.890005 7.410092 5.588855 22 H 5.118063 5.039128 6.133522 6.448129 4.149618 23 C 4.490421 5.058815 5.101084 5.815391 5.188163 24 H 4.233448 4.891433 4.634310 5.683271 5.528211 25 H 5.549060 6.059992 6.147795 6.900758 6.133960 26 H 4.585530 5.279192 5.206030 5.456725 5.012577 27 H 2.729585 2.535886 3.748150 4.441804 2.562939 28 H 2.151610 2.477720 2.512556 4.381288 4.224265 29 H 2.150325 3.054337 2.489577 3.514967 4.000055 11 12 13 14 15 11 H 0.000000 12 H 2.519008 0.000000 13 H 2.478595 1.756200 0.000000 14 C 4.771663 2.812198 2.859883 0.000000 15 C 5.999595 4.155136 4.298694 1.534217 0.000000 16 H 6.279111 4.776768 4.599729 2.192805 1.090608 17 H 6.071307 4.258694 4.751270 2.179037 1.093295 18 H 6.885683 4.842014 5.007590 2.167346 1.092387 19 C 5.012400 2.574066 3.317998 1.533826 2.476285 20 H 4.614671 2.161633 2.888325 2.189693 3.443924 21 H 6.088920 3.632595 4.269769 2.165948 2.624056 22 H 4.947964 2.562141 3.764411 2.181709 2.803225 23 C 5.273185 3.566812 2.910552 1.532759 2.492356 24 H 5.624753 4.296572 3.354804 2.186012 2.712682 25 H 6.231995 4.307593 3.845358 2.162702 2.755314 26 H 4.744515 3.217621 2.269902 2.187932 3.462841 27 H 3.758894 2.486451 3.046862 2.137994 2.625510 28 H 4.959595 4.315431 3.749830 2.779384 2.727724 29 H 4.071232 3.735887 2.532468 2.862939 3.587112 16 17 18 19 20 16 H 0.000000 17 H 1.769982 0.000000 18 H 1.758334 1.766602 0.000000 19 C 3.452117 2.735103 2.685148 0.000000 20 H 4.322680 3.781446 3.649711 1.090889 0.000000 21 H 3.644150 2.951120 2.367232 1.092249 1.759937 22 H 3.813399 2.616527 3.144431 1.094033 1.770737 23 C 2.751778 3.457611 2.728247 2.492938 2.690712 24 H 2.518424 3.734995 3.029958 3.458329 3.743372 25 H 3.128698 3.753398 2.538043 2.666342 2.892719 26 H 3.753607 4.325391 3.752216 2.805095 2.562129 27 H 3.006891 2.390261 3.631801 2.775415 3.317949 28 H 2.111747 3.082449 3.700505 4.231368 4.798208 29 H 3.242992 4.194664 4.429465 4.218357 4.390813 21 22 23 24 25 21 H 0.000000 22 H 1.767105 0.000000 23 C 2.791134 3.456943 0.000000 24 H 3.746253 4.324749 1.091372 0.000000 25 H 2.519712 3.714160 1.092683 1.761550 0.000000 26 H 3.257930 3.770211 1.092185 1.769711 1.762151 27 H 3.695527 2.511268 3.468804 3.797474 4.283034 28 H 4.873821 4.490023 3.241337 2.767393 4.127673 29 H 4.970021 4.716062 2.718883 2.263213 3.772314 26 27 28 29 26 H 0.000000 27 H 3.816427 0.000000 28 H 3.807956 2.520071 0.000000 29 H 2.790550 3.047326 1.755384 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386250 -1.234019 0.119947 2 6 0 0.371411 0.009369 -0.361793 3 6 0 -0.383056 1.258890 0.110239 4 6 0 -1.837351 1.274970 -0.384687 5 6 0 -2.563561 -0.004238 -0.034935 6 6 0 -1.826432 -1.270338 -0.408602 7 1 0 -1.807603 -1.334582 -1.502850 8 1 0 -2.382893 -2.124914 -0.025159 9 8 0 -3.637190 -0.013634 0.513732 10 1 0 -1.838408 1.360129 -1.477995 11 1 0 -2.397093 2.116858 0.021464 12 1 0 0.107556 2.166055 -0.242568 13 1 0 -0.378855 1.298203 1.204662 14 6 0 1.878099 -0.002457 0.024249 15 6 0 2.592548 -1.127342 -0.736025 16 1 0 2.217675 -2.113816 -0.460769 17 1 0 2.475150 -1.004911 -1.816081 18 1 0 3.661477 -1.111515 -0.511418 19 6 0 2.535600 1.322705 -0.381042 20 1 0 2.211676 2.149612 0.252471 21 1 0 3.621100 1.244817 -0.288130 22 1 0 2.305193 1.575895 -1.420136 23 6 0 2.085519 -0.216316 1.527775 24 1 0 1.757608 -1.208161 1.843702 25 1 0 3.147105 -0.127849 1.771012 26 1 0 1.549190 0.527142 2.121484 27 1 0 0.341043 0.011654 -1.461779 28 1 0 0.124598 -2.148928 -0.182797 29 1 0 -0.416164 -1.233972 1.214272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2119891 0.6458499 0.5841368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.6719741982 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.59D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000012 0.000117 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(RM062X) = -467.062483900 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034562 0.000085957 -0.000024559 2 6 -0.000071829 -0.000002504 0.000076762 3 6 -0.000012679 0.000078381 0.000049945 4 6 0.000114205 -0.000092787 -0.000139227 5 6 0.000094135 0.000035254 -0.000055577 6 6 0.000158979 -0.000165068 -0.000106821 7 1 -0.000032933 0.000058141 -0.000004863 8 1 -0.000004409 0.000022532 0.000037206 9 8 -0.000224811 0.000084414 0.000148534 10 1 0.000001870 0.000024351 0.000016872 11 1 -0.000033538 0.000015869 -0.000015247 12 1 -0.000012756 0.000008774 -0.000008083 13 1 -0.000006935 0.000018400 0.000004685 14 6 -0.000001121 -0.000011252 0.000023883 15 6 -0.000039183 -0.000017782 -0.000013647 16 1 -0.000028111 -0.000038440 0.000008996 17 1 0.000009428 0.000014686 -0.000011270 18 1 0.000004276 -0.000031950 -0.000008719 19 6 0.000050299 -0.000052596 0.000021689 20 1 -0.000012550 -0.000010397 0.000016665 21 1 0.000013724 -0.000021272 -0.000015924 22 1 0.000011126 0.000001840 -0.000016560 23 6 0.000013768 0.000003319 0.000030986 24 1 -0.000008064 -0.000018297 -0.000001394 25 1 0.000003813 -0.000033402 -0.000006253 26 1 0.000009140 -0.000008109 0.000010893 27 1 0.000017842 0.000011484 -0.000016280 28 1 0.000021929 0.000031165 0.000009310 29 1 -0.000001053 0.000009290 -0.000012002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224811 RMS 0.000054273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282967 RMS 0.000033113 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (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= -4.23D-06 DEPred=-3.99D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 7.3836D-01 6.8132D-02 Trust test= 1.06D+00 RLast= 2.27D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00329 0.00363 0.00408 0.00490 Eigenvalues --- 0.00597 0.00697 0.01618 0.02155 0.03108 Eigenvalues --- 0.03748 0.04082 0.04469 0.04685 0.04825 Eigenvalues --- 0.04901 0.04950 0.05229 0.05327 0.05374 Eigenvalues --- 0.05469 0.05590 0.05610 0.05631 0.05755 Eigenvalues --- 0.05859 0.06048 0.06482 0.07846 0.08296 Eigenvalues --- 0.08385 0.09145 0.09280 0.09459 0.10002 Eigenvalues --- 0.12522 0.14203 0.14316 0.15362 0.15838 Eigenvalues --- 0.15988 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16046 0.16114 0.16271 0.17377 0.21601 Eigenvalues --- 0.22102 0.25001 0.27085 0.27694 0.28550 Eigenvalues --- 0.28872 0.29217 0.29650 0.29907 0.30595 Eigenvalues --- 0.30836 0.32843 0.33411 0.33980 0.34077 Eigenvalues --- 0.34113 0.34134 0.34224 0.34258 0.34317 Eigenvalues --- 0.34370 0.34451 0.34501 0.34558 0.34597 Eigenvalues --- 0.34618 0.34620 0.34848 0.35528 0.36530 Eigenvalues --- 1.00310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.53811937D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07147 0.04472 -0.03231 -0.14550 0.06161 Iteration 1 RMS(Cart)= 0.00571398 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89821 0.00005 -0.00001 0.00026 0.00024 2.89846 R2 2.89986 0.00007 -0.00016 0.00019 0.00003 2.89988 R3 2.06117 -0.00002 0.00006 -0.00007 -0.00001 2.06116 R4 2.06875 0.00001 0.00004 0.00001 0.00005 2.06880 R5 2.89895 -0.00002 -0.00002 0.00007 0.00005 2.89901 R6 2.93928 -0.00014 -0.00013 -0.00015 -0.00028 2.93900 R7 2.07947 -0.00002 0.00005 -0.00010 -0.00004 2.07942 R8 2.90317 0.00005 -0.00007 0.00023 0.00016 2.90333 R9 2.05982 -0.00001 0.00003 -0.00009 -0.00006 2.05976 R10 2.06951 0.00001 0.00005 0.00002 0.00006 2.06957 R11 2.85723 -0.00008 -0.00023 -0.00024 -0.00047 2.85676 R12 2.07231 0.00000 0.00006 0.00002 0.00008 2.07239 R13 2.05889 -0.00004 0.00004 -0.00014 -0.00009 2.05879 R14 2.85717 -0.00007 -0.00022 -0.00024 -0.00046 2.85671 R15 2.27851 -0.00028 0.00038 -0.00040 -0.00002 2.27850 R16 2.07170 -0.00002 0.00003 -0.00005 -0.00002 2.07168 R17 2.05883 -0.00004 0.00004 -0.00015 -0.00011 2.05871 R18 2.89925 0.00006 -0.00004 0.00013 0.00009 2.89934 R19 2.89851 0.00000 -0.00004 -0.00006 -0.00010 2.89841 R20 2.89649 -0.00003 -0.00002 -0.00011 -0.00013 2.89636 R21 2.06095 0.00000 0.00002 -0.00001 0.00001 2.06096 R22 2.06603 -0.00003 0.00002 -0.00012 -0.00010 2.06593 R23 2.06431 -0.00002 0.00006 -0.00005 0.00001 2.06432 R24 2.06148 0.00000 0.00003 -0.00005 -0.00002 2.06146 R25 2.06405 -0.00002 0.00002 -0.00006 -0.00005 2.06401 R26 2.06742 -0.00002 0.00005 -0.00008 -0.00002 2.06740 R27 2.06239 0.00001 0.00001 0.00001 0.00002 2.06241 R28 2.06487 -0.00004 0.00000 -0.00012 -0.00012 2.06475 R29 2.06393 0.00002 0.00005 0.00004 0.00009 2.06402 A1 1.95480 -0.00002 -0.00006 -0.00021 -0.00027 1.95453 A2 1.94066 0.00001 0.00032 0.00006 0.00039 1.94105 A3 1.90441 0.00000 -0.00031 0.00007 -0.00024 1.90417 A4 1.90086 0.00001 0.00023 0.00033 0.00057 1.90143 A5 1.89511 0.00001 -0.00001 -0.00011 -0.00012 1.89500 A6 1.86533 -0.00001 -0.00018 -0.00016 -0.00034 1.86499 A7 1.89731 0.00000 -0.00034 -0.00014 -0.00049 1.89682 A8 1.97623 0.00001 -0.00016 -0.00021 -0.00036 1.97587 A9 1.87763 0.00000 0.00024 0.00008 0.00033 1.87795 A10 1.98912 -0.00004 0.00014 0.00006 0.00021 1.98933 A11 1.86745 0.00002 -0.00005 0.00000 -0.00005 1.86740 A12 1.84923 0.00001 0.00021 0.00023 0.00043 1.84966 A13 1.95515 -0.00002 0.00001 -0.00010 -0.00009 1.95505 A14 1.93578 0.00001 0.00013 -0.00006 0.00007 1.93584 A15 1.91225 -0.00001 -0.00005 0.00002 -0.00002 1.91222 A16 1.88924 0.00001 -0.00013 -0.00004 -0.00016 1.88908 A17 1.90202 0.00002 0.00015 0.00017 0.00032 1.90234 A18 1.86697 0.00000 -0.00011 0.00001 -0.00010 1.86687 A19 1.95120 -0.00001 0.00069 0.00007 0.00076 1.95195 A20 1.89960 -0.00001 -0.00005 -0.00023 -0.00027 1.89933 A21 1.95447 -0.00001 0.00004 -0.00007 -0.00002 1.95444 A22 1.87115 0.00001 -0.00052 0.00032 -0.00019 1.87096 A23 1.89734 0.00002 0.00002 -0.00005 -0.00003 1.89730 A24 1.88720 0.00000 -0.00024 -0.00003 -0.00028 1.88692 A25 2.00110 0.00008 0.00038 0.00034 0.00071 2.00181 A26 2.14068 -0.00004 -0.00022 -0.00017 -0.00039 2.14029 A27 2.14130 -0.00004 -0.00017 -0.00016 -0.00033 2.14097 A28 1.93116 -0.00005 -0.00016 -0.00066 -0.00082 1.93034 A29 1.90610 -0.00002 0.00015 -0.00027 -0.00012 1.90598 A30 1.95702 0.00000 0.00020 0.00002 0.00022 1.95724 A31 1.87982 0.00004 -0.00013 0.00077 0.00064 1.88046 A32 1.89742 0.00003 0.00005 0.00000 0.00005 1.89747 A33 1.89030 0.00000 -0.00011 0.00018 0.00007 1.89037 A34 1.91100 0.00000 -0.00008 -0.00010 -0.00018 1.91081 A35 1.92100 -0.00001 0.00018 0.00024 0.00042 1.92143 A36 1.95585 -0.00004 -0.00032 -0.00052 -0.00084 1.95501 A37 1.87852 0.00000 -0.00002 0.00001 -0.00001 1.87851 A38 1.89735 0.00003 0.00010 0.00031 0.00041 1.89775 A39 1.89835 0.00002 0.00016 0.00008 0.00024 1.89859 A40 1.95849 0.00004 0.00009 0.00032 0.00041 1.95890 A41 1.93632 -0.00001 -0.00007 -0.00025 -0.00032 1.93600 A42 1.92108 0.00001 0.00001 0.00015 0.00016 1.92124 A43 1.88990 -0.00003 0.00000 -0.00025 -0.00025 1.88965 A44 1.87293 -0.00001 0.00003 0.00008 0.00011 1.87304 A45 1.88239 0.00000 -0.00006 -0.00006 -0.00012 1.88227 A46 1.95428 0.00003 0.00000 0.00017 0.00017 1.95445 A47 1.91977 -0.00002 -0.00002 -0.00023 -0.00025 1.91952 A48 1.93974 -0.00001 -0.00003 -0.00008 -0.00011 1.93963 A49 1.87523 0.00000 0.00015 -0.00006 0.00009 1.87533 A50 1.88979 0.00000 -0.00007 0.00009 0.00002 1.88980 A51 1.88241 0.00002 -0.00002 0.00011 0.00009 1.88250 A52 1.94991 -0.00003 -0.00013 -0.00036 -0.00049 1.94942 A53 1.91616 0.00001 0.00014 0.00012 0.00026 1.91641 A54 1.95174 -0.00001 -0.00002 0.00000 -0.00003 1.95172 A55 1.87659 0.00001 0.00012 0.00013 0.00025 1.87684 A56 1.88991 0.00001 -0.00016 -0.00001 -0.00017 1.88975 A57 1.87650 0.00001 0.00006 0.00015 0.00021 1.87671 D1 1.02419 0.00003 0.00121 0.00093 0.00213 1.02633 D2 -3.02952 -0.00002 0.00100 0.00074 0.00174 -3.02778 D3 -0.99224 0.00001 0.00132 0.00095 0.00227 -0.98997 D4 -3.12774 0.00004 0.00169 0.00126 0.00295 -3.12479 D5 -0.89826 -0.00001 0.00148 0.00107 0.00255 -0.89571 D6 1.13901 0.00001 0.00180 0.00129 0.00309 1.14210 D7 -1.07458 0.00004 0.00147 0.00114 0.00261 -1.07196 D8 1.15490 -0.00001 0.00126 0.00096 0.00222 1.15712 D9 -3.09101 0.00001 0.00158 0.00117 0.00275 -3.08826 D10 -0.96712 0.00001 -0.00072 -0.00105 -0.00176 -0.96888 D11 1.09918 0.00002 -0.00088 -0.00066 -0.00154 1.09764 D12 -3.08871 0.00001 -0.00080 -0.00060 -0.00140 -3.09012 D13 -3.12095 0.00000 -0.00125 -0.00123 -0.00247 -3.12342 D14 -1.05465 0.00001 -0.00142 -0.00084 -0.00226 -1.05690 D15 1.04064 0.00000 -0.00133 -0.00078 -0.00212 1.03853 D16 1.13705 0.00000 -0.00115 -0.00116 -0.00231 1.13475 D17 -3.07983 0.00002 -0.00132 -0.00077 -0.00209 -3.08192 D18 -0.98454 0.00001 -0.00123 -0.00071 -0.00195 -0.98649 D19 -0.99482 -0.00001 0.00005 0.00013 0.00019 -0.99463 D20 -3.10790 -0.00002 0.00013 0.00029 0.00042 -3.10748 D21 1.11817 -0.00001 0.00022 0.00030 0.00052 1.11869 D22 3.06621 0.00000 0.00044 0.00048 0.00092 3.06713 D23 0.95313 0.00000 0.00051 0.00063 0.00115 0.95428 D24 -1.10397 0.00001 0.00061 0.00064 0.00125 -1.10273 D25 1.02819 0.00000 0.00014 0.00016 0.00030 1.02849 D26 -1.08489 0.00000 0.00021 0.00032 0.00053 -1.08436 D27 3.14119 0.00000 0.00030 0.00033 0.00063 -3.14137 D28 1.16705 0.00002 0.00424 0.00407 0.00831 1.17536 D29 -3.05451 0.00003 0.00427 0.00417 0.00844 -3.04607 D30 -0.93965 0.00001 0.00438 0.00409 0.00847 -0.93118 D31 -2.93543 0.00000 0.00375 0.00376 0.00751 -2.92793 D32 -0.87381 0.00000 0.00378 0.00385 0.00763 -0.86618 D33 1.24105 -0.00001 0.00389 0.00378 0.00767 1.24872 D34 -0.88687 0.00000 0.00390 0.00394 0.00784 -0.87903 D35 1.17476 0.00001 0.00393 0.00404 0.00797 1.18272 D36 -2.99357 0.00000 0.00404 0.00396 0.00800 -2.98557 D37 0.92077 -0.00002 -0.00131 -0.00065 -0.00196 0.91880 D38 -1.14284 -0.00002 -0.00106 -0.00095 -0.00201 -1.14485 D39 3.05485 -0.00001 -0.00076 -0.00071 -0.00147 3.05338 D40 3.06051 -0.00001 -0.00124 -0.00082 -0.00206 3.05845 D41 0.99690 -0.00002 -0.00099 -0.00112 -0.00210 0.99480 D42 -1.08859 -0.00001 -0.00068 -0.00088 -0.00156 -1.09016 D43 -1.19812 0.00000 -0.00136 -0.00073 -0.00209 -1.20022 D44 3.02145 -0.00001 -0.00111 -0.00103 -0.00214 3.01931 D45 0.93596 0.00000 -0.00081 -0.00079 -0.00160 0.93436 D46 -0.86784 -0.00001 0.00174 0.00002 0.00176 -0.86608 D47 2.25794 -0.00001 0.00128 -0.00011 0.00117 2.25912 D48 1.21266 -0.00003 0.00176 -0.00001 0.00174 1.21440 D49 -1.94474 -0.00002 0.00130 -0.00014 0.00116 -1.94358 D50 -3.03430 -0.00001 0.00120 0.00009 0.00130 -3.03301 D51 0.09148 0.00000 0.00075 -0.00004 0.00071 0.09219 D52 0.88558 0.00001 -0.00094 0.00067 -0.00027 0.88531 D53 -1.19666 0.00004 -0.00094 0.00090 -0.00004 -1.19669 D54 3.04194 0.00000 -0.00076 0.00027 -0.00049 3.04144 D55 -2.24020 0.00001 -0.00048 0.00080 0.00032 -2.23988 D56 1.96075 0.00004 -0.00049 0.00103 0.00055 1.96130 D57 -0.08384 0.00000 -0.00031 0.00040 0.00009 -0.08375 D58 -1.10805 0.00002 0.00344 0.00356 0.00700 -1.10105 D59 1.00857 0.00001 0.00345 0.00329 0.00674 1.01531 D60 3.09066 0.00001 0.00334 0.00315 0.00649 3.09714 D61 3.08721 0.00003 0.00328 0.00332 0.00660 3.09381 D62 -1.07936 0.00002 0.00329 0.00305 0.00634 -1.07302 D63 1.00273 0.00001 0.00318 0.00291 0.00609 1.00882 D64 1.03384 -0.00001 0.00305 0.00305 0.00610 1.03994 D65 -3.13273 -0.00002 0.00306 0.00278 0.00584 -3.12689 D66 -1.05064 -0.00002 0.00295 0.00264 0.00559 -1.04505 D67 1.24641 -0.00001 -0.00058 0.00129 0.00071 1.24712 D68 -2.95300 -0.00002 -0.00040 0.00117 0.00077 -2.95223 D69 -0.86955 -0.00002 -0.00047 0.00112 0.00065 -0.86891 D70 -2.95522 -0.00001 -0.00059 0.00131 0.00072 -2.95450 D71 -0.87145 -0.00001 -0.00041 0.00119 0.00078 -0.87067 D72 1.21200 -0.00001 -0.00047 0.00113 0.00066 1.21266 D73 -0.90250 0.00003 -0.00040 0.00172 0.00133 -0.90118 D74 1.18127 0.00003 -0.00022 0.00161 0.00139 1.18265 D75 -3.01847 0.00003 -0.00028 0.00155 0.00127 -3.01720 D76 1.15050 0.00000 0.00210 0.00022 0.00232 1.15282 D77 -3.05241 0.00000 0.00226 0.00023 0.00249 -3.04992 D78 -0.97107 0.00001 0.00241 0.00050 0.00290 -0.96817 D79 -0.96409 0.00000 0.00234 0.00048 0.00282 -0.96127 D80 1.11619 0.00001 0.00250 0.00049 0.00299 1.11918 D81 -3.08566 0.00002 0.00265 0.00075 0.00340 -3.08226 D82 -3.00482 -0.00002 0.00222 0.00025 0.00247 -3.00235 D83 -0.92454 -0.00002 0.00238 0.00026 0.00264 -0.92190 D84 1.15680 -0.00001 0.00253 0.00052 0.00305 1.15985 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.024514 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-9.129320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054744 0.064264 -0.005957 2 6 0 -0.012231 -0.008237 1.524661 3 6 0 1.417718 -0.072119 2.076557 4 6 0 2.203923 -1.260897 1.502851 5 6 0 2.165422 -1.283907 -0.008215 6 6 0 0.784373 -1.144554 -0.607000 7 1 0 0.224550 -2.057268 -0.371646 8 1 0 0.878651 -1.070503 -1.689808 9 8 0 3.159686 -1.387377 -0.682391 10 1 0 1.742841 -2.192209 1.853180 11 1 0 3.244396 -1.255684 1.825845 12 1 0 1.411943 -0.159439 3.163014 13 1 0 1.946428 0.855632 1.833367 14 6 0 -0.883007 1.116259 2.154000 15 6 0 -2.352475 0.901807 1.768459 16 1 0 -2.511737 0.975454 0.692054 17 1 0 -2.704214 -0.078551 2.100654 18 1 0 -2.979173 1.660623 2.242557 19 6 0 -0.791145 1.059769 3.683976 20 1 0 0.183905 1.387788 4.046881 21 1 0 -1.543340 1.715849 4.127502 22 1 0 -0.971090 0.045612 4.052740 23 6 0 -0.449238 2.509366 1.684705 24 1 0 -0.628363 2.649397 0.617268 25 1 0 -1.020034 3.273765 2.217343 26 1 0 0.609400 2.692714 1.881286 27 1 0 -0.502681 -0.956395 1.791680 28 1 0 -0.942932 0.128422 -0.442067 29 1 0 0.588192 0.974407 -0.298490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533797 0.000000 3 C 2.492622 1.534088 0.000000 4 C 2.941347 2.545775 1.536375 0.000000 5 C 2.504503 2.952831 2.524632 1.511731 0.000000 6 C 1.534553 2.543574 2.958500 2.545610 1.511708 7 H 2.159504 2.801887 3.370187 2.840046 2.120649 8 H 2.191318 3.500699 3.933557 3.462032 2.128163 9 O 3.493636 4.102945 3.517975 2.388464 1.205728 10 H 3.376053 2.820981 2.156474 1.096662 2.113854 11 H 3.907895 3.500350 2.190989 1.089466 2.128087 12 H 3.454622 2.176082 1.089976 2.143965 3.448022 13 H 2.754605 2.162849 1.095170 2.157601 2.831433 14 C 2.579048 1.555253 2.590671 3.950190 4.441722 15 C 3.105598 2.522769 3.906125 5.050604 5.324032 16 H 2.811461 2.812190 4.295914 5.281677 5.241270 17 H 3.474198 2.753813 4.122007 5.083809 5.441835 18 H 4.099857 3.478968 4.728912 5.995576 6.340591 19 C 3.914353 2.531795 2.957033 4.371868 5.278861 20 H 4.265431 2.889455 2.745142 4.191432 5.244823 21 H 4.729386 3.477291 4.021327 5.458186 6.313288 22 H 4.186372 2.704348 3.102510 4.276635 5.300631 23 C 3.015106 2.560257 3.209851 4.613807 4.908294 24 H 2.745534 2.875065 3.704406 4.908818 4.864909 25 H 4.049581 3.502429 4.142149 5.609595 5.989375 26 H 3.282999 2.794413 2.887181 4.279808 4.669575 27 H 2.141020 1.100384 2.133315 2.738950 3.235067 28 H 1.090717 2.180114 3.457796 3.951658 3.441622 29 H 1.094762 2.156380 2.724735 3.294237 2.769820 6 7 8 9 10 6 C 0.000000 7 H 1.096284 0.000000 8 H 1.089424 1.771751 0.000000 9 O 2.388883 3.026605 2.513647 0.000000 10 H 2.840551 2.696900 3.815470 3.014021 0.000000 11 H 3.461618 3.819813 4.241563 2.513119 1.769884 12 H 3.946809 4.183955 4.966319 4.398815 2.440760 13 H 3.362516 4.038804 4.154866 3.582195 3.054697 14 C 3.938852 4.204384 4.760277 5.536847 4.234564 15 C 4.435112 4.469590 5.127358 6.452205 5.133393 16 H 4.128719 4.220915 4.621033 6.295801 5.429893 17 H 4.542905 4.313380 5.309284 6.621456 4.930019 18 H 5.491200 5.560631 6.148606 7.451927 6.106828 19 C 5.074817 5.214942 6.016962 6.376735 4.510904 20 H 5.332160 5.602986 6.279767 6.238816 4.478726 21 H 6.001305 6.132225 6.889913 7.408342 5.589673 22 H 5.119700 5.042505 6.135481 6.445016 4.148654 23 C 4.486072 5.053387 5.095694 5.814816 5.190222 24 H 4.229506 4.884475 4.629401 5.686297 5.530934 25 H 5.545659 6.055721 6.143574 6.899620 6.135386 26 H 4.576768 5.271256 5.194903 5.451930 5.014773 27 H 2.728659 2.533923 3.747247 4.440688 2.563862 28 H 2.152034 2.478954 2.512458 4.380282 4.226921 29 H 2.150271 3.054282 2.490340 3.512547 3.998794 11 12 13 14 15 11 H 0.000000 12 H 2.519456 0.000000 13 H 2.478394 1.756134 0.000000 14 C 4.771714 2.812883 2.859446 0.000000 15 C 5.998585 4.152333 4.299641 1.534265 0.000000 16 H 6.276665 4.773771 4.603498 2.193143 1.090613 17 H 6.070182 4.251811 4.751064 2.178810 1.093241 18 H 6.885587 4.841670 5.007693 2.167507 1.092393 19 C 5.009946 2.571277 3.310699 1.533771 2.476269 20 H 4.613844 2.164073 2.879119 2.189755 3.443923 21 H 6.086875 3.630515 4.263978 2.165700 2.623442 22 H 4.941938 2.551961 3.754153 2.181573 2.803433 23 C 5.276216 3.573782 2.914816 1.532690 2.492704 24 H 5.631037 4.305024 3.365418 2.185612 2.711434 25 H 6.233341 4.312273 3.846388 2.162780 2.757369 26 H 4.747223 3.228263 2.272622 2.187889 3.463060 27 H 3.759166 2.486258 3.046853 2.138181 2.622058 28 H 4.959122 4.315658 3.748978 2.778305 2.733379 29 H 4.067128 3.734459 2.530559 2.863434 3.595145 16 17 18 19 20 16 H 0.000000 17 H 1.769782 0.000000 18 H 1.758412 1.766485 0.000000 19 C 3.452411 2.731759 2.688155 0.000000 20 H 4.323352 3.778780 3.651723 1.090880 0.000000 21 H 3.645310 2.945440 2.370165 1.092225 1.759970 22 H 3.812140 2.613384 3.149194 1.094021 1.770730 23 C 2.755385 3.457636 2.726194 2.493054 2.690480 24 H 2.520868 3.735142 3.024160 3.458050 3.743485 25 H 3.135908 3.753412 2.537930 2.665555 2.890257 26 H 3.755630 4.325283 3.751477 2.806729 2.563919 27 H 2.996251 2.390150 3.631127 2.780091 3.324534 28 H 2.113018 3.100062 3.701503 4.232573 4.796501 29 H 3.254341 4.207677 4.433272 4.215434 4.383672 21 22 23 24 25 21 H 0.000000 22 H 1.767131 0.000000 23 C 2.791771 3.456878 0.000000 24 H 3.745722 4.324307 1.091383 0.000000 25 H 2.519853 3.713766 1.092619 1.761670 0.000000 26 H 3.260988 3.770983 1.092234 1.769654 1.762274 27 H 3.698638 2.517105 3.467823 3.794307 4.282884 28 H 4.874564 4.495658 3.230447 2.752536 4.119658 29 H 4.968155 4.714576 2.713931 2.263671 3.768666 26 27 28 29 26 H 0.000000 27 H 3.815855 0.000000 28 H 3.792532 2.521958 0.000000 29 H 2.775689 3.047427 1.755177 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386402 -1.233067 0.121264 2 6 0 0.371538 0.009818 -0.361744 3 6 0 -0.382639 1.259529 0.110341 4 6 0 -1.837383 1.275189 -0.383547 5 6 0 -2.563194 -0.004449 -0.035619 6 6 0 -1.825942 -1.270268 -0.409014 7 1 0 -1.805628 -1.334637 -1.503218 8 1 0 -2.382586 -2.124914 -0.026165 9 8 0 -3.637129 -0.014353 0.512419 10 1 0 -1.838993 1.361927 -1.476773 11 1 0 -2.397294 2.116330 0.023783 12 1 0 0.107451 2.166572 -0.243399 13 1 0 -0.377279 1.299478 1.204769 14 6 0 1.878126 -0.002640 0.024063 15 6 0 2.593933 -1.120987 -0.744631 16 1 0 2.215883 -2.109696 -0.482012 17 1 0 2.481729 -0.986697 -1.823775 18 1 0 3.661884 -1.109697 -0.515122 19 6 0 2.534169 1.326223 -0.371137 20 1 0 2.209925 2.147937 0.268919 21 1 0 3.619743 1.248339 -0.279383 22 1 0 2.302970 1.587218 -1.408109 23 6 0 2.084692 -0.227493 1.526033 24 1 0 1.759919 -1.223087 1.833327 25 1 0 3.145544 -0.136951 1.771414 26 1 0 1.544505 0.509028 2.124957 27 1 0 0.340548 0.011830 -1.461689 28 1 0 0.125138 -2.148562 -0.178499 29 1 0 -0.417815 -1.230733 1.215573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2122834 0.6459644 0.5842175 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7120510144 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.57D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001854 0.000067 -0.000078 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062484487 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012671 0.000068068 -0.000003941 2 6 -0.000000311 -0.000042434 -0.000004673 3 6 -0.000008662 0.000061162 0.000018768 4 6 0.000021168 -0.000113516 0.000015110 5 6 0.000214819 0.000074747 -0.000145025 6 6 -0.000016272 -0.000136827 -0.000045201 7 1 -0.000016318 0.000044891 -0.000003296 8 1 0.000006931 0.000030883 0.000005874 9 8 -0.000145067 0.000052722 0.000090412 10 1 -0.000002303 0.000036075 0.000009180 11 1 -0.000001654 0.000021549 -0.000015113 12 1 -0.000011984 0.000001424 0.000002013 13 1 -0.000006072 0.000002805 -0.000000385 14 6 0.000004325 0.000021045 0.000002783 15 6 -0.000003680 -0.000004117 0.000018498 16 1 -0.000002554 -0.000040137 -0.000008397 17 1 0.000010441 0.000000139 -0.000000096 18 1 0.000003091 -0.000016490 -0.000000121 19 6 -0.000012613 -0.000046314 0.000021896 20 1 0.000012037 -0.000010072 -0.000006704 21 1 -0.000001075 -0.000012840 0.000005318 22 1 0.000002001 -0.000003154 0.000001785 23 6 -0.000000931 0.000020458 0.000012108 24 1 -0.000018744 0.000000688 0.000012295 25 1 -0.000010404 -0.000009011 0.000014454 26 1 -0.000001144 -0.000010214 0.000014133 27 1 0.000010636 0.000006487 -0.000017975 28 1 -0.000009873 0.000012618 0.000012120 29 1 -0.000003119 -0.000010635 -0.000005822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214819 RMS 0.000043521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181764 RMS 0.000018837 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (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= -5.87D-07 DEPred=-9.13D-07 R= 6.43D-01 Trust test= 6.43D-01 RLast= 3.41D-02 DXMaxT set to 4.39D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00298 0.00371 0.00421 0.00498 Eigenvalues --- 0.00592 0.00647 0.01582 0.02156 0.03186 Eigenvalues --- 0.03758 0.04083 0.04466 0.04673 0.04904 Eigenvalues --- 0.04909 0.05010 0.05228 0.05346 0.05414 Eigenvalues --- 0.05454 0.05601 0.05608 0.05633 0.05749 Eigenvalues --- 0.05861 0.06140 0.06472 0.07830 0.08293 Eigenvalues --- 0.08403 0.08811 0.09174 0.09328 0.10006 Eigenvalues --- 0.12554 0.14171 0.14723 0.15291 0.15913 Eigenvalues --- 0.15991 0.16000 0.16000 0.16016 0.16051 Eigenvalues --- 0.16112 0.16213 0.16431 0.17375 0.21871 Eigenvalues --- 0.22449 0.25002 0.27532 0.28167 0.28624 Eigenvalues --- 0.28761 0.29349 0.29712 0.29950 0.30837 Eigenvalues --- 0.32913 0.33220 0.33389 0.33977 0.34078 Eigenvalues --- 0.34121 0.34162 0.34212 0.34231 0.34331 Eigenvalues --- 0.34371 0.34465 0.34523 0.34586 0.34595 Eigenvalues --- 0.34620 0.34667 0.35429 0.35801 0.36897 Eigenvalues --- 0.91612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30932278D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35669 -0.28815 -0.04886 0.01121 -0.03089 Iteration 1 RMS(Cart)= 0.00484810 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89846 0.00000 0.00009 0.00013 0.00022 2.89868 R2 2.89988 0.00004 -0.00005 0.00016 0.00012 2.90000 R3 2.06116 0.00000 0.00002 -0.00001 0.00001 2.06116 R4 2.06880 -0.00001 0.00003 -0.00005 -0.00001 2.06879 R5 2.89901 -0.00002 0.00004 0.00000 0.00004 2.89905 R6 2.93900 -0.00001 -0.00010 0.00011 0.00001 2.93901 R7 2.07942 -0.00001 0.00000 -0.00007 -0.00007 2.07936 R8 2.90333 0.00003 0.00004 0.00016 0.00020 2.90353 R9 2.05976 0.00000 -0.00003 -0.00001 -0.00004 2.05972 R10 2.06957 0.00000 0.00004 -0.00002 0.00002 2.06959 R11 2.85676 0.00005 -0.00026 0.00006 -0.00020 2.85656 R12 2.07239 -0.00002 0.00005 -0.00004 0.00001 2.07240 R13 2.05879 -0.00001 -0.00002 -0.00005 -0.00007 2.05873 R14 2.85671 0.00005 -0.00025 0.00005 -0.00020 2.85652 R15 2.27850 -0.00018 0.00013 -0.00026 -0.00013 2.27837 R16 2.07168 -0.00002 0.00000 -0.00007 -0.00007 2.07161 R17 2.05871 -0.00001 -0.00003 -0.00005 -0.00008 2.05863 R18 2.89934 -0.00001 0.00001 -0.00005 -0.00004 2.89930 R19 2.89841 0.00001 -0.00005 0.00001 -0.00005 2.89836 R20 2.89636 0.00001 -0.00006 0.00002 -0.00004 2.89633 R21 2.06096 0.00001 0.00001 0.00002 0.00003 2.06099 R22 2.06593 -0.00001 -0.00003 -0.00007 -0.00010 2.06582 R23 2.06432 -0.00001 0.00003 -0.00002 0.00001 2.06433 R24 2.06146 0.00001 0.00000 0.00001 0.00001 2.06148 R25 2.06401 0.00000 -0.00001 0.00000 -0.00001 2.06399 R26 2.06740 -0.00001 0.00001 -0.00004 -0.00003 2.06737 R27 2.06241 0.00000 0.00001 -0.00001 0.00000 2.06241 R28 2.06475 0.00000 -0.00004 -0.00002 -0.00007 2.06468 R29 2.06402 0.00001 0.00005 0.00002 0.00007 2.06409 A1 1.95453 0.00000 -0.00011 -0.00016 -0.00026 1.95427 A2 1.94105 -0.00001 0.00025 0.00002 0.00026 1.94131 A3 1.90417 0.00001 -0.00020 0.00008 -0.00012 1.90405 A4 1.90143 0.00001 0.00030 0.00023 0.00053 1.90196 A5 1.89500 -0.00001 -0.00005 -0.00015 -0.00020 1.89480 A6 1.86499 0.00000 -0.00020 -0.00003 -0.00023 1.86476 A7 1.89682 0.00002 -0.00031 0.00006 -0.00025 1.89657 A8 1.97587 0.00001 -0.00024 0.00013 -0.00010 1.97577 A9 1.87795 -0.00001 0.00017 -0.00012 0.00005 1.87800 A10 1.98933 -0.00004 0.00022 -0.00011 0.00011 1.98944 A11 1.86740 0.00001 -0.00005 -0.00007 -0.00012 1.86728 A12 1.84966 0.00001 0.00023 0.00009 0.00032 1.84998 A13 1.95505 0.00000 -0.00002 -0.00006 -0.00008 1.95497 A14 1.93584 -0.00001 0.00008 -0.00009 -0.00001 1.93583 A15 1.91222 -0.00001 -0.00002 0.00001 -0.00001 1.91222 A16 1.88908 0.00001 -0.00015 0.00004 -0.00010 1.88898 A17 1.90234 0.00000 0.00017 0.00008 0.00025 1.90260 A18 1.86687 0.00000 -0.00007 0.00003 -0.00005 1.86682 A19 1.95195 -0.00001 0.00053 -0.00010 0.00043 1.95238 A20 1.89933 -0.00001 -0.00012 -0.00017 -0.00029 1.89903 A21 1.95444 -0.00001 0.00001 -0.00007 -0.00006 1.95439 A22 1.87096 0.00002 -0.00025 0.00028 0.00004 1.87100 A23 1.89730 0.00001 -0.00001 -0.00003 -0.00004 1.89726 A24 1.88692 0.00001 -0.00019 0.00011 -0.00008 1.88684 A25 2.00181 -0.00001 0.00038 -0.00001 0.00038 2.00218 A26 2.14029 0.00001 -0.00022 0.00000 -0.00022 2.14007 A27 2.14097 0.00000 -0.00017 0.00000 -0.00017 2.14080 A28 1.93034 -0.00002 -0.00037 -0.00055 -0.00093 1.92941 A29 1.90598 -0.00001 0.00000 -0.00009 -0.00009 1.90589 A30 1.95724 -0.00001 0.00016 -0.00006 0.00010 1.95734 A31 1.88046 0.00003 0.00021 0.00055 0.00075 1.88121 A32 1.89747 0.00001 0.00003 -0.00004 0.00000 1.89747 A33 1.89037 0.00001 -0.00001 0.00024 0.00022 1.89059 A34 1.91081 -0.00002 -0.00013 -0.00011 -0.00024 1.91057 A35 1.92143 0.00000 0.00033 0.00005 0.00037 1.92180 A36 1.95501 0.00001 -0.00041 0.00000 -0.00041 1.95460 A37 1.87851 0.00001 -0.00006 -0.00012 -0.00019 1.87832 A38 1.89775 0.00001 0.00016 0.00021 0.00037 1.89812 A39 1.89859 -0.00001 0.00014 -0.00004 0.00010 1.89869 A40 1.95890 0.00001 0.00018 0.00014 0.00031 1.95922 A41 1.93600 -0.00001 -0.00016 -0.00023 -0.00039 1.93561 A42 1.92124 0.00000 0.00008 0.00011 0.00019 1.92143 A43 1.88965 -0.00001 -0.00010 -0.00019 -0.00029 1.88936 A44 1.87304 0.00001 0.00006 0.00018 0.00024 1.87328 A45 1.88227 0.00000 -0.00006 0.00000 -0.00006 1.88220 A46 1.95445 -0.00002 0.00007 -0.00018 -0.00012 1.95433 A47 1.91952 0.00000 -0.00011 -0.00002 -0.00013 1.91940 A48 1.93963 0.00001 -0.00005 0.00008 0.00003 1.93967 A49 1.87533 0.00001 0.00008 0.00006 0.00014 1.87547 A50 1.88980 0.00000 0.00000 0.00003 0.00003 1.88983 A51 1.88250 0.00000 0.00002 0.00003 0.00005 1.88255 A52 1.94942 0.00000 -0.00025 -0.00010 -0.00035 1.94908 A53 1.91641 0.00000 0.00015 0.00005 0.00019 1.91661 A54 1.95172 -0.00002 -0.00001 -0.00010 -0.00011 1.95161 A55 1.87684 0.00000 0.00014 0.00003 0.00018 1.87701 A56 1.88975 0.00001 -0.00011 0.00006 -0.00005 1.88970 A57 1.87671 0.00001 0.00010 0.00006 0.00016 1.87688 D1 1.02633 0.00001 0.00119 0.00043 0.00162 1.02795 D2 -3.02778 -0.00001 0.00106 0.00043 0.00149 -3.02629 D3 -0.98997 0.00000 0.00132 0.00054 0.00186 -0.98811 D4 -3.12479 0.00002 0.00168 0.00063 0.00231 -3.12248 D5 -0.89571 -0.00001 0.00155 0.00063 0.00218 -0.89352 D6 1.14210 0.00000 0.00181 0.00075 0.00255 1.14465 D7 -1.07196 0.00002 0.00146 0.00065 0.00212 -1.06985 D8 1.15712 0.00000 0.00133 0.00066 0.00199 1.15911 D9 -3.08826 0.00000 0.00159 0.00077 0.00236 -3.08591 D10 -0.96888 -0.00001 -0.00094 -0.00085 -0.00179 -0.97067 D11 1.09764 0.00001 -0.00091 -0.00057 -0.00148 1.09616 D12 -3.09012 0.00000 -0.00082 -0.00038 -0.00119 -3.09131 D13 -3.12342 -0.00001 -0.00139 -0.00093 -0.00232 -3.12574 D14 -1.05690 0.00001 -0.00136 -0.00065 -0.00201 -1.05892 D15 1.03853 0.00001 -0.00127 -0.00046 -0.00173 1.03680 D16 1.13475 -0.00001 -0.00129 -0.00094 -0.00223 1.13252 D17 -3.08192 0.00001 -0.00126 -0.00066 -0.00192 -3.08384 D18 -0.98649 0.00001 -0.00117 -0.00047 -0.00164 -0.98813 D19 -0.99463 0.00000 0.00015 0.00022 0.00037 -0.99427 D20 -3.10748 -0.00001 0.00029 0.00027 0.00056 -3.10692 D21 1.11869 0.00000 0.00034 0.00029 0.00063 1.11932 D22 3.06713 0.00000 0.00054 0.00008 0.00062 3.06775 D23 0.95428 -0.00001 0.00068 0.00013 0.00081 0.95509 D24 -1.10273 0.00000 0.00074 0.00014 0.00088 -1.10184 D25 1.02849 0.00000 0.00016 0.00007 0.00024 1.02872 D26 -1.08436 0.00000 0.00031 0.00012 0.00043 -1.08393 D27 -3.14137 0.00000 0.00036 0.00014 0.00050 -3.14087 D28 1.17536 0.00000 0.00424 0.00238 0.00663 1.18199 D29 -3.04607 0.00000 0.00428 0.00220 0.00648 -3.03959 D30 -0.93118 -0.00001 0.00441 0.00218 0.00659 -0.92458 D31 -2.92793 0.00001 0.00381 0.00249 0.00630 -2.92163 D32 -0.86618 0.00000 0.00385 0.00230 0.00615 -0.86003 D33 1.24872 0.00000 0.00397 0.00229 0.00626 1.25498 D34 -0.87903 0.00000 0.00402 0.00240 0.00642 -0.87260 D35 1.18272 0.00000 0.00406 0.00222 0.00628 1.18900 D36 -2.98557 0.00000 0.00418 0.00220 0.00639 -2.97918 D37 0.91880 0.00000 -0.00121 -0.00021 -0.00142 0.91739 D38 -1.14485 -0.00001 -0.00115 -0.00039 -0.00153 -1.14638 D39 3.05338 -0.00001 -0.00083 -0.00037 -0.00120 3.05218 D40 3.05845 0.00000 -0.00122 -0.00033 -0.00155 3.05690 D41 0.99480 -0.00001 -0.00116 -0.00051 -0.00167 0.99313 D42 -1.09016 -0.00001 -0.00084 -0.00050 -0.00134 -1.09150 D43 -1.20022 0.00001 -0.00130 -0.00023 -0.00153 -1.20175 D44 3.01931 -0.00001 -0.00123 -0.00042 -0.00164 3.01767 D45 0.93436 0.00000 -0.00092 -0.00040 -0.00131 0.93304 D46 -0.86608 -0.00002 0.00124 -0.00060 0.00064 -0.86544 D47 2.25912 -0.00001 0.00100 -0.00093 0.00007 2.25918 D48 1.21440 -0.00003 0.00124 -0.00069 0.00055 1.21496 D49 -1.94358 -0.00002 0.00100 -0.00101 -0.00002 -1.94360 D50 -3.03301 -0.00001 0.00087 -0.00042 0.00045 -3.03256 D51 0.09219 0.00001 0.00063 -0.00075 -0.00012 0.09207 D52 0.88531 0.00002 -0.00039 0.00104 0.00065 0.88596 D53 -1.19669 0.00003 -0.00031 0.00114 0.00083 -1.19586 D54 3.04144 0.00000 -0.00042 0.00058 0.00016 3.04161 D55 -2.23988 0.00001 -0.00014 0.00136 0.00122 -2.23867 D56 1.96130 0.00002 -0.00006 0.00146 0.00140 1.96271 D57 -0.08375 -0.00001 -0.00017 0.00091 0.00073 -0.08301 D58 -1.10105 0.00001 0.00398 0.00434 0.00833 -1.09273 D59 1.01531 0.00000 0.00387 0.00402 0.00790 1.02320 D60 3.09714 0.00000 0.00374 0.00395 0.00769 3.10484 D61 3.09381 0.00002 0.00370 0.00442 0.00812 3.10193 D62 -1.07302 0.00001 0.00359 0.00410 0.00769 -1.06533 D63 1.00882 0.00001 0.00346 0.00403 0.00749 1.01631 D64 1.03994 0.00002 0.00349 0.00442 0.00790 1.04785 D65 -3.12689 0.00001 0.00338 0.00410 0.00747 -3.11941 D66 -1.04505 0.00001 0.00325 0.00403 0.00727 -1.03777 D67 1.24712 0.00000 0.00028 -0.00076 -0.00049 1.24664 D68 -2.95223 0.00000 0.00035 -0.00081 -0.00047 -2.95270 D69 -0.86891 0.00001 0.00027 -0.00073 -0.00046 -0.86937 D70 -2.95450 -0.00001 0.00026 -0.00094 -0.00067 -2.95518 D71 -0.87067 -0.00002 0.00033 -0.00099 -0.00065 -0.87133 D72 1.21266 -0.00001 0.00026 -0.00091 -0.00065 1.21201 D73 -0.90118 0.00000 0.00049 -0.00077 -0.00028 -0.90146 D74 1.18265 0.00000 0.00056 -0.00082 -0.00026 1.18239 D75 -3.01720 0.00000 0.00049 -0.00075 -0.00026 -3.01746 D76 1.15282 0.00000 0.00158 0.00148 0.00306 1.15588 D77 -3.04992 0.00000 0.00170 0.00149 0.00319 -3.04673 D78 -0.96817 0.00000 0.00191 0.00154 0.00345 -0.96472 D79 -0.96127 0.00001 0.00191 0.00146 0.00337 -0.95790 D80 1.11918 0.00001 0.00202 0.00147 0.00350 1.12267 D81 -3.08226 0.00001 0.00224 0.00152 0.00376 -3.07850 D82 -3.00235 0.00000 0.00182 0.00152 0.00333 -2.99902 D83 -0.92190 0.00000 0.00193 0.00153 0.00346 -0.91844 D84 1.15985 0.00000 0.00215 0.00157 0.00372 1.16357 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.024613 0.001800 NO RMS Displacement 0.004848 0.001200 NO Predicted change in Energy=-5.402408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058091 0.067951 -0.006439 2 6 0 -0.012655 -0.008153 1.523951 3 6 0 1.416042 -0.075119 2.078776 4 6 0 2.202149 -1.263287 1.503390 5 6 0 2.165547 -1.283699 -0.007655 6 6 0 0.785756 -1.141654 -0.608440 7 1 0 0.223495 -2.053362 -0.375181 8 1 0 0.881899 -1.066111 -1.690937 9 8 0 3.160682 -1.386702 -0.680495 10 1 0 1.739980 -2.194864 1.851591 11 1 0 3.242197 -1.259455 1.827654 12 1 0 1.407800 -0.165619 3.164938 13 1 0 1.946200 0.852840 1.839518 14 6 0 -0.883441 1.116072 2.153776 15 6 0 -2.353409 0.898858 1.771784 16 1 0 -2.514081 0.962429 0.694928 17 1 0 -2.704831 -0.078346 2.113296 18 1 0 -2.979434 1.661990 2.239814 19 6 0 -0.788453 1.062136 3.683627 20 1 0 0.187112 1.391524 4.043916 21 1 0 -1.540317 1.718364 4.127478 22 1 0 -0.966830 0.048460 4.054424 23 6 0 -0.452126 2.508822 1.681240 24 1 0 -0.636802 2.647686 0.614599 25 1 0 -1.020039 3.273728 2.216152 26 1 0 0.607622 2.692115 1.872013 27 1 0 -0.504668 -0.956417 1.787554 28 1 0 -0.938236 0.136746 -0.444927 29 1 0 0.595263 0.977056 -0.295339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533913 0.000000 3 C 2.492513 1.534109 0.000000 4 C 2.940878 2.545808 1.536482 0.000000 5 C 2.503663 2.952523 2.524998 1.511626 0.000000 6 C 1.534616 2.543496 2.959035 2.545740 1.511603 7 H 2.159468 2.800955 3.370092 2.840480 2.121090 8 H 2.191413 3.500714 3.934222 3.462032 2.128035 9 O 3.492340 4.102443 3.518180 2.388173 1.205660 10 H 3.376590 2.821486 2.156355 1.096667 2.113794 11 H 3.906972 3.500293 2.191016 1.089431 2.127939 12 H 3.454547 2.176080 1.089956 2.143970 3.448134 13 H 2.754735 2.162869 1.095180 2.157889 2.832836 14 C 2.579063 1.555259 2.590788 3.950344 4.441510 15 C 3.109311 2.522543 3.905335 5.049754 5.324558 16 H 2.812130 2.808281 4.293880 5.277333 5.238094 17 H 3.485458 2.756822 4.121019 5.084734 5.447191 18 H 4.100387 3.479026 4.729027 5.995696 6.340271 19 C 3.914285 2.532111 2.954437 4.370895 5.277748 20 H 4.263082 2.889504 2.742825 4.190784 5.242734 21 H 4.729486 3.477495 4.019182 5.457301 6.312300 22 H 4.188251 2.704986 3.097828 4.274445 5.299709 23 C 3.011052 2.559890 3.213229 4.615801 4.907932 24 H 2.742917 2.875754 3.711018 4.913787 4.867869 25 H 4.047132 3.502101 4.143446 5.610261 5.988607 26 H 3.273652 2.792371 2.890308 4.280608 4.665552 27 H 2.141130 1.100349 2.133219 2.738937 3.234183 28 H 1.090721 2.180408 3.457830 3.951968 3.441270 29 H 1.094755 2.156390 2.723449 3.291907 2.767592 6 7 8 9 10 6 C 0.000000 7 H 1.096248 0.000000 8 H 1.089380 1.771828 0.000000 9 O 2.388622 3.027329 2.513289 0.000000 10 H 2.841047 2.697826 3.815742 3.013797 0.000000 11 H 3.461580 3.820384 4.241329 2.512698 1.769807 12 H 3.946893 4.183132 4.966585 4.398976 2.439889 13 H 3.364095 4.039631 4.156828 3.583431 3.054697 14 C 3.938703 4.203123 4.760269 5.536416 4.235086 15 C 4.436610 4.468277 5.130181 6.453112 5.131601 16 H 4.124906 4.211229 4.619524 6.293897 5.422491 17 H 4.552215 4.320682 5.320949 6.627315 4.929958 18 H 5.490867 5.558849 6.148433 7.451426 6.107284 19 C 5.075102 5.215773 6.017096 6.374797 4.511916 20 H 5.331021 5.603302 6.277837 6.235441 4.481057 21 H 6.001603 6.132772 6.890166 7.406580 5.590471 22 H 5.121545 5.045387 6.137527 6.443252 4.148711 23 C 4.483409 5.049639 5.092283 5.814231 5.192207 24 H 4.228308 4.880536 4.627552 5.689854 5.534395 25 H 5.543898 6.053038 6.141409 6.898449 6.136458 26 H 4.569700 5.264693 5.185952 5.447032 5.016494 27 H 2.727690 2.531982 3.746265 4.439730 2.564429 28 H 2.152484 2.480132 2.512428 4.379214 4.228858 29 H 2.150174 3.054181 2.490860 3.509569 3.997595 11 12 13 14 15 11 H 0.000000 12 H 2.519884 0.000000 13 H 2.478212 1.756095 0.000000 14 C 4.771831 2.813354 2.859181 0.000000 15 C 5.997686 4.149780 4.300389 1.534244 0.000000 16 H 6.273322 4.770176 4.606105 2.193360 1.090630 17 H 6.069905 4.245856 4.751226 2.178471 1.093186 18 H 6.885739 4.841883 5.007678 2.167629 1.092396 19 C 5.008049 2.569036 3.304977 1.533746 2.476063 20 H 4.612272 2.165035 2.871227 2.189655 3.443770 21 H 6.085149 3.628673 4.259072 2.165581 2.623357 22 H 4.938122 2.544776 3.746809 2.181561 2.802895 23 C 5.279145 3.579569 2.918784 1.532669 2.493002 24 H 5.637720 4.312691 3.375471 2.185346 2.710020 25 H 6.234367 4.315519 3.847224 2.162875 2.759591 26 H 4.749511 3.237063 2.275034 2.187823 3.463166 27 H 3.759313 2.485976 3.046779 2.138410 2.619187 28 H 4.958832 4.315835 3.748527 2.777650 2.738127 29 H 4.063907 3.733555 2.529442 2.864272 3.601913 16 17 18 19 20 16 H 0.000000 17 H 1.769566 0.000000 18 H 1.758582 1.766404 0.000000 19 C 3.452543 2.727479 2.691620 0.000000 20 H 4.323920 3.775069 3.654442 1.090886 0.000000 21 H 3.647197 2.939590 2.374344 1.092217 1.760062 22 H 3.809925 2.608582 3.153864 1.094005 1.770738 23 C 2.759674 3.457570 2.723310 2.493105 2.690579 24 H 2.524028 3.735516 3.016760 3.457730 3.743927 25 H 3.144580 3.753065 2.537220 2.664255 2.888014 26 H 3.757974 4.325045 3.750121 2.808524 2.566228 27 H 2.985556 2.391199 3.631124 2.783915 3.329047 28 H 2.112892 3.116349 3.701445 4.233644 4.794851 29 H 3.263259 4.219717 4.435605 4.213559 4.378071 21 22 23 24 25 21 H 0.000000 22 H 1.767145 0.000000 23 C 2.791606 3.456921 0.000000 24 H 3.744368 4.324035 1.091380 0.000000 25 H 2.518534 3.712738 1.092583 1.761752 0.000000 26 H 3.263274 3.772364 1.092272 1.769649 1.762381 27 H 3.701657 2.522314 3.467267 3.792471 4.282923 28 H 4.875542 4.500308 3.222365 2.741948 4.114449 29 H 4.967046 4.714113 2.711124 2.266490 3.767159 26 27 28 29 26 H 0.000000 27 H 3.815247 0.000000 28 H 3.779921 2.523284 0.000000 29 H 2.763873 3.047394 1.755026 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386826 -1.232435 0.122204 2 6 0 0.371517 0.010027 -0.361630 3 6 0 -0.382362 1.260045 0.110186 4 6 0 -1.837449 1.275393 -0.383028 5 6 0 -2.562965 -0.004549 -0.036055 6 6 0 -1.825782 -1.270180 -0.409797 7 1 0 -1.804055 -1.334347 -1.503950 8 1 0 -2.382654 -2.124915 -0.027602 9 8 0 -3.636702 -0.014801 0.512215 10 1 0 -1.839306 1.363105 -1.476180 11 1 0 -2.397441 2.116061 0.025072 12 1 0 0.107471 2.166847 -0.244468 13 1 0 -0.376182 1.300722 1.204593 14 6 0 1.878138 -0.002852 0.024061 15 6 0 2.594966 -1.115848 -0.751375 16 1 0 2.212520 -2.106042 -0.500923 17 1 0 2.488943 -0.970517 -1.829658 18 1 0 3.661716 -1.109945 -0.516133 19 6 0 2.533075 1.328832 -0.363306 20 1 0 2.207610 2.146541 0.281254 21 1 0 3.618657 1.251359 -0.271389 22 1 0 2.302171 1.595464 -1.398891 23 6 0 2.084401 -0.236266 1.524744 24 1 0 1.763418 -1.235183 1.825153 25 1 0 3.144571 -0.142782 1.771801 26 1 0 1.540291 0.494067 2.127749 27 1 0 0.340084 0.011684 -1.461529 28 1 0 0.125331 -2.148393 -0.175096 29 1 0 -0.419794 -1.228316 1.216454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2122846 0.6460354 0.5842870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7330476811 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.56D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001464 0.000047 -0.000050 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062484863 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000159 0.000057367 0.000027486 2 6 0.000033896 -0.000051613 -0.000037984 3 6 -0.000005763 0.000035896 -0.000016476 4 6 -0.000041432 -0.000089193 0.000101532 5 6 0.000189311 0.000073389 -0.000130505 6 6 -0.000113845 -0.000067148 0.000008796 7 1 0.000001702 0.000023088 -0.000001378 8 1 0.000008175 0.000031180 -0.000017685 9 8 -0.000021775 0.000028684 0.000004223 10 1 -0.000003014 0.000030249 -0.000003850 11 1 0.000019427 0.000021903 -0.000011089 12 1 -0.000003069 -0.000008385 -0.000001066 13 1 0.000000110 0.000001180 -0.000005069 14 6 -0.000007429 0.000015262 -0.000007231 15 6 0.000012535 -0.000003933 0.000020092 16 1 0.000005197 -0.000027243 -0.000011178 17 1 0.000005775 -0.000014792 0.000006062 18 1 -0.000001986 -0.000004984 0.000012958 19 6 -0.000016354 -0.000028417 0.000012136 20 1 0.000012613 0.000002468 -0.000003482 21 1 -0.000014297 -0.000010844 0.000008358 22 1 0.000003881 -0.000011456 0.000004994 23 6 0.000005854 -0.000000959 0.000003342 24 1 -0.000013963 0.000005679 0.000000244 25 1 -0.000018525 -0.000002208 0.000022437 26 1 -0.000004340 -0.000004001 0.000011914 27 1 -0.000010003 -0.000000893 -0.000004846 28 1 -0.000017431 -0.000006833 0.000008681 29 1 -0.000005407 0.000006557 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189311 RMS 0.000036843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109989 RMS 0.000016613 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities 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= -3.77D-07 DEPred=-5.40D-07 R= 6.97D-01 Trust test= 6.97D-01 RLast= 3.35D-02 DXMaxT set to 4.39D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00245 0.00385 0.00412 0.00518 Eigenvalues --- 0.00561 0.00638 0.01649 0.02166 0.03187 Eigenvalues --- 0.03766 0.04091 0.04445 0.04548 0.04907 Eigenvalues --- 0.04946 0.05006 0.05230 0.05354 0.05378 Eigenvalues --- 0.05462 0.05602 0.05610 0.05637 0.05755 Eigenvalues --- 0.05861 0.06188 0.06435 0.07871 0.08289 Eigenvalues --- 0.08394 0.08785 0.09199 0.09343 0.10006 Eigenvalues --- 0.12609 0.14140 0.14614 0.15297 0.15949 Eigenvalues --- 0.15992 0.16000 0.16007 0.16017 0.16057 Eigenvalues --- 0.16115 0.16255 0.16458 0.17475 0.22048 Eigenvalues --- 0.22732 0.25003 0.27558 0.28502 0.28662 Eigenvalues --- 0.28867 0.29372 0.29815 0.30057 0.30839 Eigenvalues --- 0.32602 0.33281 0.33583 0.33981 0.34065 Eigenvalues --- 0.34125 0.34171 0.34223 0.34249 0.34328 Eigenvalues --- 0.34372 0.34466 0.34529 0.34588 0.34594 Eigenvalues --- 0.34620 0.34719 0.35516 0.36541 0.40864 Eigenvalues --- 0.93433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.03865452D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55132 -0.34187 -0.23722 -0.01474 0.04252 Iteration 1 RMS(Cart)= 0.00586911 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89868 -0.00005 0.00015 -0.00005 0.00011 2.89878 R2 2.90000 0.00001 0.00010 0.00004 0.00014 2.90014 R3 2.06116 0.00001 -0.00001 0.00003 0.00002 2.06119 R4 2.06879 0.00000 -0.00001 0.00002 0.00001 2.06880 R5 2.89905 -0.00002 0.00003 0.00001 0.00004 2.89908 R6 2.93901 0.00001 -0.00004 0.00003 -0.00001 2.93901 R7 2.07936 0.00000 -0.00006 0.00002 -0.00004 2.07932 R8 2.90353 0.00001 0.00016 0.00002 0.00018 2.90371 R9 2.05972 0.00000 -0.00004 0.00001 -0.00003 2.05969 R10 2.06959 0.00000 0.00002 -0.00001 0.00001 2.06960 R11 2.85656 0.00011 -0.00012 0.00011 -0.00001 2.85655 R12 2.07240 -0.00001 0.00000 -0.00002 -0.00002 2.07238 R13 2.05873 0.00001 -0.00006 0.00002 -0.00004 2.05869 R14 2.85652 0.00010 -0.00012 0.00013 0.00001 2.85652 R15 2.27837 -0.00003 -0.00017 0.00004 -0.00013 2.27824 R16 2.07161 -0.00001 -0.00005 -0.00004 -0.00008 2.07152 R17 2.05863 0.00001 -0.00007 0.00002 -0.00005 2.05858 R18 2.89930 -0.00003 0.00001 -0.00015 -0.00013 2.89917 R19 2.89836 0.00001 -0.00003 -0.00003 -0.00006 2.89830 R20 2.89633 0.00001 -0.00005 0.00002 -0.00002 2.89630 R21 2.06099 0.00001 0.00002 0.00004 0.00006 2.06105 R22 2.06582 0.00000 -0.00008 0.00000 -0.00008 2.06574 R23 2.06433 0.00001 -0.00001 0.00005 0.00004 2.06437 R24 2.06148 0.00001 0.00000 0.00004 0.00004 2.06151 R25 2.06399 0.00001 -0.00002 0.00003 0.00001 2.06400 R26 2.06737 0.00000 -0.00003 0.00000 -0.00003 2.06734 R27 2.06241 0.00001 0.00000 0.00002 0.00003 2.06244 R28 2.06468 0.00001 -0.00006 0.00001 -0.00005 2.06464 R29 2.06409 0.00000 0.00005 0.00001 0.00007 2.06416 A1 1.95427 0.00000 -0.00018 0.00003 -0.00015 1.95411 A2 1.94131 -0.00001 0.00014 0.00002 0.00016 1.94147 A3 1.90405 0.00001 -0.00004 -0.00008 -0.00012 1.90393 A4 1.90196 0.00001 0.00036 0.00010 0.00046 1.90242 A5 1.89480 -0.00001 -0.00013 -0.00001 -0.00014 1.89466 A6 1.86476 0.00000 -0.00015 -0.00006 -0.00021 1.86455 A7 1.89657 0.00003 -0.00015 0.00003 -0.00012 1.89645 A8 1.97577 -0.00004 -0.00014 -0.00038 -0.00052 1.97524 A9 1.87800 0.00000 0.00006 0.00012 0.00018 1.87818 A10 1.98944 0.00000 0.00007 0.00003 0.00010 1.98954 A11 1.86728 -0.00001 -0.00004 0.00008 0.00004 1.86732 A12 1.84998 0.00001 0.00022 0.00015 0.00038 1.85036 A13 1.95497 0.00001 -0.00007 0.00005 -0.00002 1.95495 A14 1.93583 -0.00001 -0.00003 -0.00001 -0.00005 1.93579 A15 1.91222 0.00000 0.00000 0.00002 0.00003 1.91224 A16 1.88898 0.00000 -0.00007 -0.00006 -0.00013 1.88885 A17 1.90260 -0.00001 0.00019 -0.00001 0.00018 1.90278 A18 1.86682 0.00001 -0.00002 0.00001 -0.00001 1.86681 A19 1.95238 -0.00002 0.00028 -0.00010 0.00017 1.95256 A20 1.89903 -0.00001 -0.00020 -0.00004 -0.00025 1.89879 A21 1.95439 0.00000 -0.00006 -0.00004 -0.00010 1.95429 A22 1.87100 0.00002 0.00007 0.00009 0.00016 1.87115 A23 1.89726 0.00000 -0.00004 -0.00001 -0.00005 1.89721 A24 1.88684 0.00001 -0.00005 0.00012 0.00007 1.88692 A25 2.00218 -0.00005 0.00026 -0.00025 0.00000 2.00219 A26 2.14007 0.00003 -0.00014 0.00012 -0.00003 2.14005 A27 2.14080 0.00002 -0.00012 0.00013 0.00001 2.14081 A28 1.92941 0.00000 -0.00061 -0.00035 -0.00096 1.92845 A29 1.90589 0.00000 -0.00009 0.00007 -0.00002 1.90587 A30 1.95734 -0.00001 0.00004 -0.00005 0.00000 1.95734 A31 1.88121 0.00001 0.00055 0.00021 0.00076 1.88197 A32 1.89747 0.00000 -0.00001 -0.00002 -0.00003 1.89744 A33 1.89059 0.00001 0.00016 0.00016 0.00032 1.89091 A34 1.91057 -0.00002 -0.00018 -0.00017 -0.00034 1.91023 A35 1.92180 0.00002 0.00026 0.00033 0.00059 1.92239 A36 1.95460 0.00000 -0.00035 -0.00017 -0.00052 1.95408 A37 1.87832 0.00000 -0.00006 -0.00019 -0.00025 1.87808 A38 1.89812 0.00001 0.00026 0.00016 0.00043 1.89855 A39 1.89869 -0.00001 0.00007 0.00003 0.00010 1.89880 A40 1.95922 -0.00001 0.00023 0.00006 0.00028 1.95950 A41 1.93561 -0.00001 -0.00025 -0.00018 -0.00044 1.93517 A42 1.92143 0.00000 0.00014 0.00002 0.00016 1.92158 A43 1.88936 0.00000 -0.00021 -0.00009 -0.00030 1.88906 A44 1.87328 0.00001 0.00014 0.00020 0.00034 1.87362 A45 1.88220 0.00001 -0.00004 0.00000 -0.00004 1.88217 A46 1.95433 -0.00002 -0.00003 -0.00012 -0.00016 1.95417 A47 1.91940 0.00000 -0.00011 -0.00010 -0.00021 1.91918 A48 1.93967 0.00001 0.00001 0.00008 0.00009 1.93975 A49 1.87547 0.00001 0.00006 0.00010 0.00016 1.87563 A50 1.88983 0.00001 0.00003 0.00005 0.00008 1.88991 A51 1.88255 0.00000 0.00005 0.00000 0.00005 1.88260 A52 1.94908 0.00001 -0.00024 -0.00008 -0.00033 1.94875 A53 1.91661 -0.00001 0.00011 0.00005 0.00016 1.91677 A54 1.95161 -0.00001 -0.00007 -0.00005 -0.00011 1.95150 A55 1.87701 0.00000 0.00012 0.00009 0.00021 1.87722 A56 1.88970 0.00000 -0.00003 -0.00004 -0.00007 1.88963 A57 1.87688 0.00001 0.00012 0.00004 0.00016 1.87704 D1 1.02795 0.00000 0.00108 -0.00001 0.00106 1.02901 D2 -3.02629 0.00000 0.00094 -0.00023 0.00070 -3.02558 D3 -0.98811 -0.00001 0.00117 -0.00018 0.00098 -0.98713 D4 -3.12248 0.00000 0.00151 0.00015 0.00166 -3.12082 D5 -0.89352 0.00000 0.00137 -0.00007 0.00130 -0.89222 D6 1.14465 -0.00001 0.00161 -0.00002 0.00158 1.14623 D7 -1.06985 0.00000 0.00138 0.00004 0.00142 -1.06843 D8 1.15911 0.00000 0.00124 -0.00018 0.00106 1.16016 D9 -3.08591 -0.00001 0.00147 -0.00013 0.00134 -3.08457 D10 -0.97067 -0.00002 -0.00116 -0.00061 -0.00177 -0.97244 D11 1.09616 0.00000 -0.00091 -0.00052 -0.00143 1.09473 D12 -3.09131 0.00000 -0.00075 -0.00030 -0.00105 -3.09236 D13 -3.12574 -0.00001 -0.00147 -0.00073 -0.00219 -3.12794 D14 -1.05892 0.00001 -0.00122 -0.00064 -0.00186 -1.06077 D15 1.03680 0.00001 -0.00106 -0.00042 -0.00147 1.03533 D16 1.13252 -0.00001 -0.00142 -0.00070 -0.00212 1.13040 D17 -3.08384 0.00000 -0.00117 -0.00061 -0.00178 -3.08562 D18 -0.98813 0.00000 -0.00100 -0.00039 -0.00139 -0.98952 D19 -0.99427 -0.00001 0.00023 0.00035 0.00058 -0.99368 D20 -3.10692 -0.00001 0.00039 0.00040 0.00079 -3.10613 D21 1.11932 -0.00001 0.00043 0.00038 0.00081 1.12013 D22 3.06775 0.00001 0.00049 0.00081 0.00130 3.06905 D23 0.95509 0.00001 0.00065 0.00086 0.00151 0.95660 D24 -1.10184 0.00001 0.00069 0.00084 0.00153 -1.10031 D25 1.02872 0.00000 0.00020 0.00055 0.00076 1.02948 D26 -1.08393 0.00000 0.00036 0.00060 0.00097 -1.08297 D27 -3.14087 0.00000 0.00040 0.00058 0.00099 -3.13989 D28 1.18199 0.00000 0.00429 0.00376 0.00806 1.19005 D29 -3.03959 -0.00001 0.00427 0.00363 0.00790 -3.03169 D30 -0.92458 -0.00001 0.00430 0.00378 0.00809 -0.91650 D31 -2.92163 0.00001 0.00402 0.00351 0.00754 -2.91410 D32 -0.86003 0.00000 0.00400 0.00338 0.00738 -0.85265 D33 1.25498 0.00000 0.00403 0.00353 0.00757 1.26254 D34 -0.87260 0.00001 0.00415 0.00373 0.00788 -0.86472 D35 1.18900 0.00000 0.00413 0.00359 0.00772 1.19672 D36 -2.97918 0.00000 0.00416 0.00375 0.00791 -2.97127 D37 0.91739 0.00002 -0.00094 0.00006 -0.00088 0.91651 D38 -1.14638 0.00001 -0.00106 0.00004 -0.00102 -1.14740 D39 3.05218 0.00000 -0.00083 -0.00006 -0.00088 3.05129 D40 3.05690 0.00001 -0.00107 0.00004 -0.00103 3.05586 D41 0.99313 0.00000 -0.00119 0.00002 -0.00117 0.99195 D42 -1.09150 -0.00001 -0.00096 -0.00008 -0.00104 -1.09254 D43 -1.20175 0.00001 -0.00103 0.00001 -0.00102 -1.20276 D44 3.01767 0.00000 -0.00115 -0.00001 -0.00116 3.01651 D45 0.93304 0.00000 -0.00092 -0.00011 -0.00103 0.93202 D46 -0.86544 -0.00002 0.00043 -0.00076 -0.00033 -0.86578 D47 2.25918 -0.00001 -0.00008 -0.00088 -0.00096 2.25822 D48 1.21496 -0.00002 0.00038 -0.00081 -0.00043 1.21452 D49 -1.94360 -0.00001 -0.00013 -0.00094 -0.00107 -1.94467 D50 -3.03256 0.00000 0.00034 -0.00063 -0.00029 -3.03285 D51 0.09207 0.00001 -0.00017 -0.00075 -0.00092 0.09115 D52 0.88596 0.00002 0.00042 0.00096 0.00137 0.88733 D53 -1.19586 0.00002 0.00055 0.00095 0.00149 -1.19437 D54 3.04161 0.00000 0.00007 0.00065 0.00071 3.04232 D55 -2.23867 0.00001 0.00093 0.00108 0.00201 -2.23666 D56 1.96271 0.00000 0.00105 0.00107 0.00213 1.96483 D57 -0.08301 -0.00001 0.00057 0.00077 0.00135 -0.08167 D58 -1.09273 0.00002 0.00541 0.00400 0.00941 -1.08332 D59 1.02320 0.00001 0.00511 0.00379 0.00891 1.03211 D60 3.10484 0.00001 0.00499 0.00370 0.00868 3.11352 D61 3.10193 0.00001 0.00523 0.00381 0.00904 3.11098 D62 -1.06533 0.00000 0.00494 0.00361 0.00854 -1.05679 D63 1.01631 0.00000 0.00481 0.00351 0.00832 1.02463 D64 1.04785 0.00001 0.00504 0.00379 0.00883 1.05667 D65 -3.11941 0.00000 0.00474 0.00358 0.00833 -3.11109 D66 -1.03777 0.00000 0.00462 0.00349 0.00810 -1.02967 D67 1.24664 0.00001 0.00014 0.00042 0.00055 1.24719 D68 -2.95270 0.00001 0.00012 0.00040 0.00052 -2.95218 D69 -0.86937 0.00001 0.00011 0.00038 0.00049 -0.86887 D70 -2.95518 0.00000 0.00004 0.00029 0.00033 -2.95485 D71 -0.87133 -0.00001 0.00002 0.00027 0.00029 -0.87104 D72 1.21201 -0.00001 0.00001 0.00025 0.00026 1.21227 D73 -0.90146 0.00001 0.00035 0.00040 0.00075 -0.90071 D74 1.18239 0.00000 0.00034 0.00038 0.00071 1.18311 D75 -3.01746 0.00000 0.00033 0.00036 0.00069 -3.01677 D76 1.15588 -0.00001 0.00180 0.00098 0.00278 1.15866 D77 -3.04673 -0.00001 0.00187 0.00107 0.00294 -3.04379 D78 -0.96472 -0.00001 0.00206 0.00112 0.00318 -0.96154 D79 -0.95790 0.00001 0.00207 0.00118 0.00325 -0.95465 D80 1.12267 0.00001 0.00213 0.00127 0.00341 1.12608 D81 -3.07850 0.00000 0.00232 0.00133 0.00365 -3.07485 D82 -2.99902 0.00001 0.00195 0.00130 0.00325 -2.99577 D83 -0.91844 0.00001 0.00202 0.00139 0.00341 -0.91503 D84 1.16357 0.00000 0.00221 0.00144 0.00365 1.16722 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.028636 0.001800 NO RMS Displacement 0.005870 0.001200 NO Predicted change in Energy=-3.726525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061537 0.072031 -0.006647 2 6 0 -0.013393 -0.008524 1.523372 3 6 0 1.413804 -0.079365 2.081621 4 6 0 2.199822 -1.266634 1.504009 5 6 0 2.166180 -1.282567 -0.007156 6 6 0 0.787671 -1.137795 -0.610238 7 1 0 0.223180 -2.048806 -0.379870 8 1 0 0.885981 -1.059867 -1.692343 9 8 0 3.162586 -1.383632 -0.678283 10 1 0 1.735955 -2.198653 1.848717 11 1 0 3.239227 -1.264776 1.830274 12 1 0 1.402602 -0.173890 3.167395 13 1 0 1.945764 0.848807 1.847212 14 6 0 -0.883836 1.115775 2.153530 15 6 0 -2.354410 0.895479 1.775942 16 1 0 -2.516796 0.947276 0.698681 17 1 0 -2.705492 -0.077912 2.128376 18 1 0 -2.979484 1.663689 2.236931 19 6 0 -0.785110 1.065486 3.683238 20 1 0 0.190777 1.397493 4.040298 21 1 0 -1.537160 1.721446 4.127183 22 1 0 -0.960806 0.052390 4.056845 23 6 0 -0.455178 2.507831 1.676587 24 1 0 -0.645747 2.644753 0.610717 25 1 0 -1.020039 3.273617 2.213420 26 1 0 0.605705 2.691216 1.861060 27 1 0 -0.507622 -0.956701 1.783031 28 1 0 -0.933374 0.145377 -0.447637 29 1 0 0.602169 0.980444 -0.291259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533970 0.000000 3 C 2.492470 1.534128 0.000000 4 C 2.940471 2.545886 1.536577 0.000000 5 C 2.502890 2.952327 2.525223 1.511623 0.000000 6 C 1.534690 2.543472 2.959463 2.545743 1.511606 7 H 2.159485 2.800187 3.369750 2.840406 2.121624 8 H 2.191455 3.500717 3.934817 3.462022 2.127995 9 O 3.490924 4.101834 3.518013 2.388095 1.205591 10 H 3.376694 2.821831 2.156249 1.096657 2.113900 11 H 3.906283 3.500270 2.191014 1.089410 2.127885 12 H 3.454486 2.176051 1.089939 2.143947 3.448187 13 H 2.755083 2.162911 1.095186 2.158107 2.833728 14 C 2.578662 1.555256 2.590884 3.950532 4.441082 15 C 3.113277 2.522177 3.904254 5.048734 5.325322 16 H 2.812711 2.803693 4.291402 5.272233 5.234565 17 H 3.498179 2.760116 4.119561 5.085765 5.453886 18 H 4.100589 3.478960 4.728990 5.995764 6.339891 19 C 3.913951 2.532601 2.951455 4.370085 5.276597 20 H 4.260436 2.890239 2.741043 4.191253 5.240879 21 H 4.729159 3.477714 4.016893 5.456620 6.311226 22 H 4.190172 2.705511 3.091544 4.271577 5.298703 23 C 3.005560 2.559432 3.217255 4.617943 4.906488 24 H 2.738665 2.876228 3.718350 4.918758 4.869552 25 H 4.043347 3.501707 4.145292 5.611118 5.986798 26 H 3.262603 2.790325 2.894442 4.281737 4.660071 27 H 2.141303 1.100329 2.133249 2.739373 3.234219 28 H 1.090733 2.180579 3.457874 3.952166 3.440971 29 H 1.094760 2.156353 2.722591 3.290113 2.765513 6 7 8 9 10 6 C 0.000000 7 H 1.096203 0.000000 8 H 1.089353 1.771975 0.000000 9 O 2.388573 3.028467 2.513180 0.000000 10 H 2.840972 2.697691 3.815547 3.014177 0.000000 11 H 3.461553 3.820468 4.241295 2.512540 1.769829 12 H 3.946868 4.182037 4.966781 4.398893 2.439202 13 H 3.365535 4.040216 4.158681 3.583651 3.054675 14 C 3.938392 4.202163 4.759875 5.535316 4.235759 15 C 4.438551 4.467697 5.133470 6.454054 5.129331 16 H 4.120715 4.200862 4.617847 6.291624 5.413441 17 H 4.563502 4.330455 5.334867 6.634498 4.929726 18 H 5.490551 5.557637 6.148071 7.450480 6.107681 19 C 5.075631 5.217692 6.017187 6.372232 4.513961 20 H 5.330239 5.604989 6.275755 6.231476 4.485852 21 H 6.001938 6.134095 6.890152 7.404162 5.592125 22 H 5.124000 5.049880 6.140106 6.440959 4.149162 23 C 4.479379 5.045010 5.086931 5.811807 5.194390 24 H 4.225292 4.875017 4.623255 5.691467 5.537484 25 H 5.540886 6.049705 6.137343 6.895379 6.137935 26 H 4.560894 5.256986 5.174539 5.439695 5.018809 27 H 2.727328 2.530791 3.745798 4.439680 2.565228 28 H 2.152898 2.481260 2.512362 4.378122 4.230016 29 H 2.150138 3.054151 2.491276 3.506334 3.996452 11 12 13 14 15 11 H 0.000000 12 H 2.520142 0.000000 13 H 2.478017 1.756080 0.000000 14 C 4.771914 2.814064 2.858626 0.000000 15 C 5.996535 4.146665 4.301018 1.534174 0.000000 16 H 6.269408 4.765841 4.609041 2.193521 1.090662 17 H 6.069365 4.238538 4.751004 2.178061 1.093142 18 H 6.885757 4.842018 5.007393 2.167696 1.092417 19 C 5.005885 2.566755 3.297820 1.533715 2.475759 20 H 4.611391 2.167884 2.861933 2.189532 3.443443 21 H 6.083353 3.627077 4.253296 2.165404 2.622680 22 H 4.932831 2.535354 3.736965 2.181587 2.802758 23 C 5.282500 3.586848 2.923353 1.532658 2.493317 24 H 5.644888 4.321699 3.386779 2.185115 2.708733 25 H 6.235796 4.320249 3.848350 2.162965 2.761788 26 H 4.752500 3.248136 2.278250 2.187758 3.463264 27 H 3.759789 2.485601 3.046815 2.138683 2.615579 28 H 4.958629 4.315920 3.748410 2.776723 2.743410 29 H 4.061526 3.733024 2.528959 2.864178 3.608586 16 17 18 19 20 16 H 0.000000 17 H 1.769363 0.000000 18 H 1.758847 1.766361 0.000000 19 C 3.452577 2.722649 2.695353 0.000000 20 H 4.324355 3.771026 3.656986 1.090906 0.000000 21 H 3.648788 2.932220 2.378379 1.092222 1.760188 22 H 3.807780 2.603824 3.159657 1.093990 1.770796 23 C 2.764399 3.457469 2.720052 2.493163 2.690211 24 H 2.527843 3.736140 3.008884 3.457440 3.743988 25 H 3.153820 3.752430 2.536109 2.662968 2.885030 26 H 3.760647 4.324760 3.748423 2.810285 2.568066 27 H 2.972831 2.392105 3.630782 2.788732 3.335452 28 H 2.112891 3.134661 3.701181 4.234702 4.793022 29 H 3.272464 4.232655 4.436981 4.210510 4.370990 21 22 23 24 25 21 H 0.000000 22 H 1.767167 0.000000 23 C 2.791864 3.456946 0.000000 24 H 3.743346 4.323818 1.091395 0.000000 25 H 2.517764 3.711876 1.092559 1.761879 0.000000 26 H 3.266135 3.773438 1.092306 1.769646 1.762495 27 H 3.705060 2.528611 3.466563 3.789969 4.282919 28 H 4.876220 4.505525 3.212816 2.729417 4.107872 29 H 4.964719 4.712768 2.706161 2.267328 3.763457 26 27 28 29 26 H 0.000000 27 H 3.814825 0.000000 28 H 3.765653 2.524227 0.000000 29 H 2.749405 3.047432 1.754902 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386986 -1.231755 0.122185 2 6 0 0.371568 0.010446 -0.362163 3 6 0 -0.382202 1.260677 0.109327 4 6 0 -1.837640 1.275553 -0.383164 5 6 0 -2.562674 -0.004669 -0.036236 6 6 0 -1.825542 -1.270008 -0.411076 7 1 0 -1.802835 -1.333610 -1.505197 8 1 0 -2.382376 -2.125001 -0.029485 9 8 0 -3.635657 -0.015336 0.513348 10 1 0 -1.839827 1.363672 -1.476273 11 1 0 -2.397664 2.115911 0.025475 12 1 0 0.107253 2.167276 -0.246312 13 1 0 -0.375258 1.302146 1.203706 14 6 0 1.877995 -0.003030 0.024253 15 6 0 2.596419 -1.109286 -0.759171 16 1 0 2.208920 -2.101151 -0.523389 17 1 0 2.497936 -0.950722 -1.836259 18 1 0 3.661645 -1.109642 -0.516957 19 6 0 2.531975 1.332044 -0.352803 20 1 0 2.205581 2.144487 0.297950 21 1 0 3.617573 1.254521 -0.261066 22 1 0 2.301254 1.606393 -1.386396 23 6 0 2.083011 -0.247281 1.523369 24 1 0 1.765628 -1.249909 1.815173 25 1 0 3.142338 -0.151226 1.772935 26 1 0 1.534613 0.475907 2.131145 27 1 0 0.340250 0.011837 -1.462046 28 1 0 0.125761 -2.147987 -0.173297 29 1 0 -0.421081 -1.226365 1.216400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2120523 0.6461777 0.5844399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7650678064 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.55D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001851 0.000091 -0.000066 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062485058 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028702 0.000009670 0.000028957 2 6 0.000067712 -0.000041380 -0.000058740 3 6 -0.000008893 0.000004832 -0.000046740 4 6 -0.000063327 -0.000054027 0.000122509 5 6 0.000093170 0.000054079 -0.000070255 6 6 -0.000143014 0.000013837 0.000036625 7 1 0.000019561 0.000001258 -0.000001429 8 1 0.000002850 0.000024325 -0.000033765 9 8 0.000072135 0.000013558 -0.000061688 10 1 0.000000713 0.000019960 -0.000017410 11 1 0.000030777 0.000017496 -0.000002217 12 1 0.000002251 -0.000006986 0.000002541 13 1 0.000001836 0.000010288 -0.000005739 14 6 -0.000015216 0.000018225 -0.000005696 15 6 0.000005015 -0.000000210 0.000016402 16 1 0.000004375 -0.000018967 -0.000007975 17 1 0.000001792 -0.000017598 0.000009616 18 1 -0.000008669 -0.000002482 0.000013237 19 6 -0.000018065 -0.000004447 0.000007267 20 1 0.000020026 -0.000000999 -0.000002378 21 1 -0.000016386 -0.000008780 0.000014320 22 1 0.000002183 -0.000014228 0.000006188 23 6 -0.000010009 -0.000007552 0.000003759 24 1 -0.000016449 0.000015658 0.000010208 25 1 -0.000021282 0.000000533 0.000029307 26 1 0.000001253 -0.000001104 0.000009525 27 1 -0.000008893 -0.000003381 0.000004826 28 1 -0.000020409 -0.000016675 0.000000584 29 1 -0.000003740 -0.000004901 -0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143014 RMS 0.000032937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111210 RMS 0.000018897 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities 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= -1.95D-07 DEPred=-3.73D-07 R= 5.22D-01 Trust test= 5.22D-01 RLast= 3.75D-02 DXMaxT set to 4.39D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00173 0.00386 0.00415 0.00503 Eigenvalues --- 0.00535 0.00618 0.01689 0.02160 0.03220 Eigenvalues --- 0.03761 0.04091 0.04373 0.04497 0.04898 Eigenvalues --- 0.04916 0.05018 0.05231 0.05353 0.05369 Eigenvalues --- 0.05486 0.05602 0.05611 0.05638 0.05768 Eigenvalues --- 0.05867 0.06209 0.06448 0.07872 0.08289 Eigenvalues --- 0.08389 0.08987 0.09259 0.09565 0.10002 Eigenvalues --- 0.12720 0.14110 0.14835 0.15263 0.15957 Eigenvalues --- 0.15995 0.16004 0.16010 0.16019 0.16065 Eigenvalues --- 0.16117 0.16278 0.16453 0.17553 0.21911 Eigenvalues --- 0.22641 0.25001 0.27627 0.28179 0.28674 Eigenvalues --- 0.29217 0.29473 0.29887 0.30028 0.30805 Eigenvalues --- 0.31286 0.33373 0.33509 0.33982 0.34056 Eigenvalues --- 0.34141 0.34180 0.34223 0.34250 0.34327 Eigenvalues --- 0.34374 0.34474 0.34540 0.34587 0.34597 Eigenvalues --- 0.34621 0.34757 0.35513 0.36230 0.39509 Eigenvalues --- 1.10538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.07223397D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75543 -0.57324 -0.90317 0.70559 0.01538 Iteration 1 RMS(Cart)= 0.00168523 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89878 -0.00005 -0.00006 0.00003 -0.00003 2.89875 R2 2.90014 -0.00003 0.00010 -0.00001 0.00009 2.90024 R3 2.06119 0.00002 0.00003 -0.00001 0.00002 2.06120 R4 2.06880 -0.00001 -0.00003 0.00000 -0.00003 2.06876 R5 2.89908 -0.00002 -0.00001 -0.00005 -0.00006 2.89902 R6 2.93901 0.00007 0.00020 0.00002 0.00022 2.93923 R7 2.07932 0.00001 -0.00001 0.00000 0.00000 2.07932 R8 2.90371 0.00000 0.00005 0.00004 0.00009 2.90380 R9 2.05969 0.00001 0.00002 -0.00001 0.00001 2.05970 R10 2.06960 0.00001 -0.00003 0.00005 0.00001 2.06961 R11 2.85655 0.00011 0.00032 -0.00005 0.00027 2.85682 R12 2.07238 -0.00001 -0.00007 -0.00001 -0.00009 2.07229 R13 2.05869 0.00003 0.00003 0.00000 0.00003 2.05871 R14 2.85652 0.00010 0.00032 -0.00004 0.00027 2.85680 R15 2.27824 0.00009 -0.00012 0.00004 -0.00008 2.27816 R16 2.07152 0.00000 -0.00006 -0.00001 -0.00007 2.07145 R17 2.05858 0.00003 0.00003 0.00001 0.00004 2.05862 R18 2.89917 -0.00001 -0.00017 0.00014 -0.00003 2.89914 R19 2.89830 0.00001 0.00003 0.00000 0.00003 2.89833 R20 2.89630 0.00001 0.00007 -0.00007 0.00000 2.89630 R21 2.06105 0.00001 0.00004 0.00001 0.00005 2.06111 R22 2.06574 0.00001 -0.00001 -0.00002 -0.00002 2.06571 R23 2.06437 0.00001 0.00002 0.00001 0.00003 2.06440 R24 2.06151 0.00002 0.00005 0.00002 0.00007 2.06158 R25 2.06400 0.00002 0.00004 0.00000 0.00004 2.06404 R26 2.06734 0.00000 -0.00001 -0.00003 -0.00003 2.06731 R27 2.06244 0.00000 0.00001 0.00001 0.00001 2.06245 R28 2.06464 0.00002 0.00004 -0.00002 0.00003 2.06466 R29 2.06416 0.00001 0.00000 0.00004 0.00004 2.06420 A1 1.95411 0.00002 0.00003 0.00009 0.00012 1.95424 A2 1.94147 -0.00002 -0.00012 0.00001 -0.00011 1.94135 A3 1.90393 0.00001 0.00006 0.00010 0.00017 1.90410 A4 1.90242 0.00000 0.00003 -0.00011 -0.00008 1.90234 A5 1.89466 -0.00002 -0.00006 -0.00011 -0.00017 1.89449 A6 1.86455 0.00001 0.00006 0.00001 0.00006 1.86461 A7 1.89645 0.00002 0.00023 -0.00001 0.00022 1.89667 A8 1.97524 -0.00001 -0.00015 0.00002 -0.00012 1.97512 A9 1.87818 0.00000 -0.00008 0.00008 0.00000 1.87818 A10 1.98954 0.00000 -0.00008 -0.00010 -0.00017 1.98936 A11 1.86732 -0.00001 0.00004 0.00005 0.00010 1.86742 A12 1.85036 0.00000 0.00002 -0.00003 -0.00001 1.85035 A13 1.95495 0.00002 0.00004 0.00001 0.00004 1.95499 A14 1.93579 -0.00002 -0.00009 -0.00002 -0.00012 1.93567 A15 1.91224 0.00000 0.00004 -0.00002 0.00002 1.91227 A16 1.88885 -0.00001 0.00001 0.00002 0.00003 1.88888 A17 1.90278 -0.00001 -0.00005 0.00003 -0.00003 1.90275 A18 1.86681 0.00001 0.00006 -0.00001 0.00005 1.86686 A19 1.95256 -0.00002 -0.00035 -0.00046 -0.00081 1.95175 A20 1.89879 0.00000 -0.00004 0.00008 0.00004 1.89883 A21 1.95429 0.00000 -0.00007 -0.00004 -0.00011 1.95418 A22 1.87115 0.00001 0.00026 0.00017 0.00044 1.87159 A23 1.89721 0.00000 -0.00002 0.00015 0.00013 1.89734 A24 1.88692 0.00000 0.00025 0.00013 0.00038 1.88729 A25 2.00219 -0.00006 -0.00046 -0.00015 -0.00061 2.00157 A26 2.14005 0.00004 0.00023 0.00009 0.00032 2.14037 A27 2.14081 0.00003 0.00022 0.00005 0.00027 2.14109 A28 1.92845 0.00001 -0.00029 -0.00019 -0.00049 1.92796 A29 1.90587 0.00001 0.00006 0.00004 0.00010 1.90597 A30 1.95734 -0.00001 -0.00015 -0.00008 -0.00023 1.95711 A31 1.88197 -0.00001 0.00024 0.00004 0.00028 1.88224 A32 1.89744 0.00000 -0.00007 0.00014 0.00007 1.89751 A33 1.89091 0.00000 0.00023 0.00007 0.00031 1.89122 A34 1.91023 -0.00001 -0.00016 0.00012 -0.00004 1.91019 A35 1.92239 0.00001 0.00018 -0.00003 0.00015 1.92253 A36 1.95408 0.00002 0.00015 -0.00011 0.00003 1.95411 A37 1.87808 0.00000 -0.00020 0.00008 -0.00012 1.87796 A38 1.89855 0.00000 0.00010 0.00016 0.00026 1.89881 A39 1.89880 -0.00002 -0.00008 -0.00021 -0.00029 1.89851 A40 1.95950 -0.00001 -0.00003 0.00013 0.00010 1.95960 A41 1.93517 0.00000 -0.00016 -0.00005 -0.00021 1.93496 A42 1.92158 0.00000 0.00004 0.00005 0.00009 1.92167 A43 1.88906 0.00000 -0.00010 -0.00009 -0.00019 1.88886 A44 1.87362 0.00001 0.00022 0.00001 0.00023 1.87385 A45 1.88217 0.00000 0.00005 -0.00005 0.00000 1.88216 A46 1.95417 -0.00002 -0.00026 0.00014 -0.00012 1.95405 A47 1.91918 0.00000 0.00000 -0.00011 -0.00011 1.91908 A48 1.93975 0.00001 0.00015 -0.00008 0.00007 1.93982 A49 1.87563 0.00001 0.00008 0.00000 0.00008 1.87571 A50 1.88991 0.00000 0.00005 0.00003 0.00008 1.88999 A51 1.88260 -0.00001 -0.00002 0.00002 0.00000 1.88260 A52 1.94875 0.00002 0.00006 0.00004 0.00009 1.94884 A53 1.91677 -0.00002 -0.00004 -0.00009 -0.00013 1.91664 A54 1.95150 -0.00001 -0.00009 0.00001 -0.00008 1.95141 A55 1.87722 0.00000 0.00000 0.00002 0.00003 1.87725 A56 1.88963 0.00000 0.00006 0.00001 0.00007 1.88970 A57 1.87704 0.00001 0.00000 0.00002 0.00002 1.87706 D1 1.02901 -0.00001 -0.00047 -0.00039 -0.00086 1.02815 D2 -3.02558 0.00000 -0.00049 -0.00051 -0.00100 -3.02659 D3 -0.98713 -0.00001 -0.00060 -0.00049 -0.00109 -0.98821 D4 -3.12082 -0.00001 -0.00050 -0.00046 -0.00096 -3.12177 D5 -0.89222 0.00000 -0.00052 -0.00058 -0.00110 -0.89333 D6 1.14623 -0.00001 -0.00063 -0.00055 -0.00118 1.14505 D7 -1.06843 -0.00001 -0.00047 -0.00038 -0.00084 -1.06927 D8 1.16016 0.00000 -0.00049 -0.00050 -0.00099 1.15918 D9 -3.08457 -0.00001 -0.00059 -0.00047 -0.00107 -3.08563 D10 -0.97244 -0.00002 -0.00037 -0.00001 -0.00038 -0.97282 D11 1.09473 -0.00001 -0.00022 -0.00005 -0.00027 1.09445 D12 -3.09236 -0.00001 0.00002 0.00001 0.00003 -3.09233 D13 -3.12794 -0.00001 -0.00026 -0.00001 -0.00027 -3.12820 D14 -1.06077 0.00000 -0.00010 -0.00005 -0.00016 -1.06093 D15 1.03533 0.00000 0.00014 0.00001 0.00015 1.03548 D16 1.13040 -0.00001 -0.00031 0.00010 -0.00021 1.13019 D17 -3.08562 0.00000 -0.00015 0.00006 -0.00010 -3.08572 D18 -0.98952 0.00000 0.00009 0.00012 0.00021 -0.98931 D19 -0.99368 0.00000 0.00037 -0.00004 0.00033 -0.99336 D20 -3.10613 0.00000 0.00040 -0.00005 0.00034 -3.10579 D21 1.12013 0.00000 0.00036 -0.00002 0.00034 1.12047 D22 3.06905 0.00000 0.00043 0.00001 0.00044 3.06949 D23 0.95660 0.00000 0.00046 0.00000 0.00046 0.95706 D24 -1.10031 0.00000 0.00042 0.00004 0.00045 -1.09986 D25 1.02948 0.00000 0.00042 0.00007 0.00049 1.02997 D26 -1.08297 0.00000 0.00044 0.00006 0.00050 -1.08247 D27 -3.13989 0.00001 0.00040 0.00010 0.00050 -3.13939 D28 1.19005 -0.00001 0.00132 -0.00047 0.00084 1.19089 D29 -3.03169 -0.00001 0.00109 -0.00033 0.00076 -3.03093 D30 -0.91650 -0.00002 0.00121 -0.00069 0.00052 -0.91598 D31 -2.91410 0.00001 0.00145 -0.00055 0.00090 -2.91320 D32 -0.85265 0.00001 0.00122 -0.00041 0.00082 -0.85183 D33 1.26254 0.00000 0.00134 -0.00077 0.00058 1.26312 D34 -0.86472 0.00000 0.00148 -0.00056 0.00092 -0.86381 D35 1.19672 0.00000 0.00125 -0.00041 0.00084 1.19756 D36 -2.97127 -0.00001 0.00137 -0.00077 0.00059 -2.97068 D37 0.91651 0.00002 0.00052 0.00078 0.00130 0.91781 D38 -1.14740 0.00001 0.00043 0.00079 0.00122 -1.14618 D39 3.05129 0.00001 0.00019 0.00060 0.00079 3.05209 D40 3.05586 0.00001 0.00043 0.00077 0.00120 3.05706 D41 0.99195 0.00000 0.00034 0.00078 0.00112 0.99307 D42 -1.09254 0.00000 0.00010 0.00059 0.00069 -1.09185 D43 -1.20276 0.00001 0.00048 0.00078 0.00126 -1.20150 D44 3.01651 0.00000 0.00039 0.00079 0.00118 3.01769 D45 0.93202 0.00000 0.00015 0.00060 0.00075 0.93277 D46 -0.86578 -0.00002 -0.00143 -0.00120 -0.00263 -0.86841 D47 2.25822 -0.00001 -0.00154 -0.00187 -0.00340 2.25482 D48 1.21452 -0.00001 -0.00151 -0.00126 -0.00277 1.21175 D49 -1.94467 -0.00001 -0.00162 -0.00192 -0.00355 -1.94821 D50 -3.03285 0.00000 -0.00109 -0.00094 -0.00203 -3.03487 D51 0.09115 0.00001 -0.00120 -0.00160 -0.00280 0.08835 D52 0.88733 0.00002 0.00136 0.00088 0.00223 0.88956 D53 -1.19437 0.00000 0.00131 0.00092 0.00223 -1.19214 D54 3.04232 0.00000 0.00093 0.00074 0.00167 3.04400 D55 -2.23666 0.00001 0.00147 0.00154 0.00301 -2.23365 D56 1.96483 -0.00001 0.00142 0.00158 0.00300 1.96783 D57 -0.08167 -0.00001 0.00104 0.00140 0.00245 -0.07922 D58 -1.08332 0.00000 0.00349 0.00067 0.00415 -1.07916 D59 1.03211 0.00000 0.00322 0.00060 0.00382 1.03593 D60 3.11352 0.00000 0.00320 0.00054 0.00374 3.11726 D61 3.11098 0.00000 0.00348 0.00059 0.00407 3.11505 D62 -1.05679 -0.00001 0.00321 0.00053 0.00374 -1.05305 D63 1.02463 -0.00001 0.00319 0.00047 0.00366 1.02829 D64 1.05667 0.00002 0.00363 0.00070 0.00434 1.06101 D65 -3.11109 0.00002 0.00337 0.00064 0.00401 -3.10708 D66 -1.02967 0.00002 0.00335 0.00058 0.00392 -1.02575 D67 1.24719 0.00001 -0.00015 0.00008 -0.00007 1.24712 D68 -2.95218 0.00001 -0.00022 0.00010 -0.00012 -2.95230 D69 -0.86887 0.00001 -0.00015 0.00000 -0.00014 -0.86902 D70 -2.95485 0.00000 -0.00036 0.00025 -0.00011 -2.95496 D71 -0.87104 0.00000 -0.00043 0.00027 -0.00016 -0.87120 D72 1.21227 0.00000 -0.00035 0.00017 -0.00018 1.21209 D73 -0.90071 -0.00001 -0.00040 0.00038 -0.00002 -0.90073 D74 1.18311 -0.00001 -0.00047 0.00040 -0.00007 1.18304 D75 -3.01677 -0.00001 -0.00039 0.00030 -0.00009 -3.01686 D76 1.15866 0.00000 0.00100 0.00014 0.00114 1.15980 D77 -3.04379 0.00000 0.00102 0.00013 0.00115 -3.04265 D78 -0.96154 -0.00001 0.00094 0.00010 0.00104 -0.96050 D79 -0.95465 0.00001 0.00104 -0.00005 0.00099 -0.95366 D80 1.12608 0.00000 0.00106 -0.00006 0.00100 1.12709 D81 -3.07485 0.00000 0.00098 -0.00008 0.00089 -3.07395 D82 -2.99577 0.00001 0.00127 -0.00012 0.00115 -2.99462 D83 -0.91503 0.00001 0.00129 -0.00013 0.00116 -0.91388 D84 1.16722 0.00000 0.00121 -0.00016 0.00105 1.16827 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010791 0.001800 NO RMS Displacement 0.001685 0.001200 NO Predicted change in Energy=-1.277823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061366 0.071744 -0.006716 2 6 0 -0.013742 -0.009042 1.523267 3 6 0 1.413224 -0.080435 2.081948 4 6 0 2.199269 -1.267617 1.504068 5 6 0 2.166994 -1.280835 -0.007294 6 6 0 0.788243 -1.137579 -0.610546 7 1 0 0.224475 -2.049012 -0.380257 8 1 0 0.886510 -1.059107 -1.692636 9 8 0 3.164009 -1.377921 -0.678029 10 1 0 1.734415 -2.199696 1.847135 11 1 0 3.238350 -1.266425 1.831414 12 1 0 1.401513 -0.175476 3.167678 13 1 0 1.945473 0.847738 1.848168 14 6 0 -0.883830 1.115701 2.153415 15 6 0 -2.354566 0.895389 1.776539 16 1 0 -2.516813 0.942627 0.699018 17 1 0 -2.706481 -0.076230 2.132969 18 1 0 -2.979001 1.666035 2.234354 19 6 0 -0.784659 1.066109 3.683131 20 1 0 0.191480 1.398094 4.039633 21 1 0 -1.536445 1.722527 4.126891 22 1 0 -0.960530 0.053284 4.057337 23 6 0 -0.454954 2.507567 1.676112 24 1 0 -0.646737 2.644831 0.610497 25 1 0 -1.018766 3.273523 2.213831 26 1 0 0.606272 2.690270 1.859413 27 1 0 -0.508504 -0.956997 1.782711 28 1 0 -0.933584 0.144502 -0.447737 29 1 0 0.601530 0.980418 -0.291308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533954 0.000000 3 C 2.492628 1.534097 0.000000 4 C 2.940576 2.545937 1.536624 0.000000 5 C 2.502627 2.952234 2.524691 1.511765 0.000000 6 C 1.534739 2.543606 2.959338 2.545486 1.511751 7 H 2.159570 2.800291 3.369106 2.839203 2.121928 8 H 2.191350 3.500732 3.934808 3.462042 2.128187 9 O 3.489783 4.100931 3.516560 2.388397 1.205549 10 H 3.375692 2.821331 2.156286 1.096611 2.114317 11 H 3.906744 3.500295 2.190988 1.089424 2.128111 12 H 3.454546 2.175944 1.089945 2.144011 3.447931 13 H 2.755471 2.162904 1.095192 2.158134 2.832425 14 C 2.578644 1.555373 2.590811 3.950614 4.440673 15 C 3.113698 2.522221 3.904068 5.048787 5.325647 16 H 2.811317 2.801861 4.290028 5.270172 5.232658 17 H 3.501588 2.761719 4.120023 5.087367 5.457340 18 H 4.099755 3.479122 4.729168 5.996175 6.339582 19 C 3.914012 2.532839 2.951108 4.370173 5.276328 20 H 4.260173 2.890371 2.740663 4.191219 5.239937 21 H 4.729142 3.477904 4.016592 5.456713 6.310874 22 H 4.190601 2.705883 3.091076 4.271802 5.299293 23 C 3.005283 2.559560 3.217536 4.618063 4.905146 24 H 2.739186 2.876956 3.719635 4.919906 4.869251 25 H 4.043377 3.501740 4.144997 5.610834 5.985369 26 H 3.261294 2.789928 2.894391 4.281212 4.657266 27 H 2.141287 1.100327 2.133294 2.739737 3.235318 28 H 1.090742 2.180492 3.457949 3.952011 3.440808 29 H 1.094742 2.156449 2.723344 3.290867 2.764889 6 7 8 9 10 6 C 0.000000 7 H 1.096165 0.000000 8 H 1.089373 1.772157 0.000000 9 O 2.388845 3.029833 2.513577 0.000000 10 H 2.839635 2.695162 3.814429 3.015875 0.000000 11 H 3.461617 3.819342 4.241823 2.513018 1.770046 12 H 3.946736 4.181316 4.966758 4.397923 2.439698 13 H 3.365403 4.039662 4.158696 3.580510 3.054734 14 C 3.938601 4.202766 4.759832 5.533554 4.235666 15 C 4.439412 4.469085 5.134180 6.453488 5.128772 16 H 4.118933 4.198737 4.616227 6.289112 5.409741 17 H 4.567978 4.335744 5.339558 6.637677 4.930757 18 H 5.490522 5.558779 6.147343 7.448773 6.108200 19 C 5.076014 5.218568 6.017327 6.370634 4.514653 20 H 5.330097 5.605270 6.275334 6.228846 4.486846 21 H 6.002307 6.135122 6.890217 7.402317 5.592821 22 H 5.124988 5.051349 6.140942 6.440797 4.150138 23 C 4.478999 5.045066 5.086173 5.808260 5.194315 24 H 4.225724 4.875732 4.623248 5.688991 5.537924 25 H 5.540777 6.050150 6.136957 6.891617 6.137637 26 H 4.559193 5.255729 5.172370 5.434226 5.018429 27 H 2.727974 2.531440 3.746269 4.440695 2.564983 28 H 2.152888 2.481362 2.512208 4.377336 4.228466 29 H 2.150044 3.054101 2.490903 3.503943 3.996185 11 12 13 14 15 11 H 0.000000 12 H 2.519870 0.000000 13 H 2.478204 1.756123 0.000000 14 C 4.771852 2.814011 2.858310 0.000000 15 C 5.996429 4.146100 4.300900 1.534157 0.000000 16 H 6.267705 4.764212 4.608855 2.193595 1.090691 17 H 6.070298 4.237462 4.751369 2.177883 1.093129 18 H 6.886011 4.842640 5.006916 2.167755 1.092433 19 C 5.005414 2.566432 3.296726 1.533729 2.475650 20 H 4.610782 2.168088 2.860403 2.189487 3.443350 21 H 6.082904 3.626858 4.252246 2.165352 2.622524 22 H 4.932237 2.534378 3.735832 2.181635 2.802591 23 C 5.282767 3.587472 2.923471 1.532658 2.493537 24 H 5.646457 4.323036 3.388352 2.185189 2.708668 25 H 6.235416 4.320089 3.847708 2.162880 2.762445 26 H 4.752269 3.249072 2.277831 2.187717 3.463384 27 H 3.759924 2.485372 3.046860 2.138777 2.615209 28 H 4.958859 4.315819 3.748959 2.776994 2.744162 29 H 4.062890 3.733718 2.530048 2.863785 3.608562 16 17 18 19 20 16 H 0.000000 17 H 1.769253 0.000000 18 H 1.759032 1.766362 0.000000 19 C 3.452612 2.720540 2.697036 0.000000 20 H 4.324582 3.769241 3.658248 1.090943 0.000000 21 H 3.649613 2.929204 2.380306 1.092241 1.760283 22 H 3.806738 2.601598 3.162035 1.093972 1.770862 23 C 2.766769 3.457470 2.718571 2.492916 2.689802 24 H 2.530320 3.736929 3.005729 3.457234 3.743787 25 H 3.157828 3.751768 2.535145 2.662015 2.883658 26 H 3.762238 4.324660 3.747509 2.810433 2.568099 27 H 2.969220 2.393644 3.631479 2.789411 3.336184 28 H 2.111555 3.138778 3.700326 4.235045 4.793095 29 H 3.272038 4.235157 4.435002 4.210110 4.370314 21 22 23 24 25 21 H 0.000000 22 H 1.767169 0.000000 23 C 2.791456 3.456782 0.000000 24 H 3.742626 4.323805 1.091403 0.000000 25 H 2.516620 3.711043 1.092572 1.761914 0.000000 26 H 3.266377 3.773517 1.092327 1.769715 1.762539 27 H 3.705629 2.529609 3.466617 3.790298 4.282934 28 H 4.876559 4.506079 3.213083 2.730162 4.108768 29 H 4.964085 4.712783 2.705380 2.267530 3.762899 26 27 28 29 26 H 0.000000 27 H 3.814599 0.000000 28 H 3.764975 2.523667 0.000000 29 H 2.747583 3.047508 1.754936 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387204 -1.231996 0.120808 2 6 0 0.371521 0.010299 -0.362982 3 6 0 -0.382428 1.260594 0.107950 4 6 0 -1.837740 1.275398 -0.385062 5 6 0 -2.562508 -0.004554 -0.035969 6 6 0 -1.825877 -1.269914 -0.412303 7 1 0 -1.803421 -1.332746 -1.506435 8 1 0 -2.382538 -2.125112 -0.030860 9 8 0 -3.633876 -0.015033 0.516671 10 1 0 -1.839572 1.362026 -1.478245 11 1 0 -2.397580 2.116347 0.022652 12 1 0 0.107223 2.167058 -0.247782 13 1 0 -0.375888 1.302330 1.202327 14 6 0 1.877750 -0.003116 0.024676 15 6 0 2.597027 -1.108545 -0.759101 16 1 0 2.206818 -2.100390 -0.527609 17 1 0 2.502512 -0.946792 -1.836056 18 1 0 3.661429 -1.111404 -0.513238 19 6 0 2.531928 1.332330 -0.350769 20 1 0 2.204746 2.144188 0.300379 21 1 0 3.617454 1.254769 -0.257997 22 1 0 2.302238 1.607456 -1.384366 23 6 0 2.081647 -0.248104 1.523826 24 1 0 1.765307 -1.251323 1.814756 25 1 0 3.140652 -0.150808 1.774339 26 1 0 1.531772 0.474083 2.131495 27 1 0 0.341097 0.011625 -1.462887 28 1 0 0.125410 -2.148114 -0.175292 29 1 0 -0.421338 -1.227278 1.215007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113357 0.6463066 0.5846136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7766449141 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.54D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 0.000061 0.000000 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(RM062X) = -467.062484866 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017849 -0.000009827 0.000016171 2 6 0.000025709 -0.000000146 -0.000030627 3 6 -0.000002361 -0.000013758 -0.000027351 4 6 -0.000020368 0.000002053 0.000029909 5 6 -0.000043089 0.000026108 0.000022300 6 6 -0.000046445 0.000040448 0.000022481 7 1 0.000018085 -0.000007792 -0.000006102 8 1 -0.000003814 0.000011727 -0.000021308 9 8 0.000087737 0.000010230 -0.000069946 10 1 0.000006794 0.000007585 -0.000015925 11 1 0.000018482 0.000009709 -0.000001462 12 1 0.000009172 -0.000005598 -0.000001672 13 1 0.000005727 0.000004607 -0.000002577 14 6 -0.000000923 0.000001161 0.000001174 15 6 0.000011843 -0.000006440 -0.000003181 16 1 -0.000000752 0.000006725 0.000015677 17 1 -0.000001437 -0.000023702 0.000009399 18 1 -0.000006125 -0.000008773 0.000013391 19 6 -0.000001472 0.000004739 0.000001690 20 1 -0.000004454 -0.000004254 0.000002621 21 1 -0.000009818 -0.000014950 0.000012948 22 1 0.000007772 -0.000023741 0.000007900 23 6 -0.000020664 -0.000011534 -0.000011548 24 1 -0.000011767 0.000012967 0.000010099 25 1 -0.000011999 -0.000001376 0.000017897 26 1 -0.000013842 0.000002374 -0.000000846 27 1 -0.000001890 -0.000007346 0.000006673 28 1 -0.000005956 -0.000007188 -0.000005444 29 1 -0.000001994 0.000005989 0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087737 RMS 0.000018976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104218 RMS 0.000011457 Search for a local minimum. Step number 12 out of a maximum of 174 All quantities 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 12 DE= 1.92D-07 DEPred=-1.28D-07 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.64D-02 DXMaxT set to 2.20D-01 ITU= -1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00245 0.00369 0.00390 0.00519 Eigenvalues --- 0.00545 0.00615 0.01671 0.02161 0.03237 Eigenvalues --- 0.03756 0.04073 0.04461 0.04504 0.04870 Eigenvalues --- 0.04925 0.05047 0.05250 0.05343 0.05405 Eigenvalues --- 0.05492 0.05604 0.05614 0.05634 0.05764 Eigenvalues --- 0.05867 0.06181 0.06474 0.07872 0.08300 Eigenvalues --- 0.08378 0.09063 0.09264 0.09770 0.09991 Eigenvalues --- 0.12588 0.14342 0.14862 0.15403 0.15958 Eigenvalues --- 0.15981 0.15998 0.16006 0.16019 0.16063 Eigenvalues --- 0.16136 0.16164 0.16475 0.17516 0.21952 Eigenvalues --- 0.22416 0.24988 0.26619 0.27672 0.28673 Eigenvalues --- 0.29015 0.29293 0.29795 0.30263 0.30653 Eigenvalues --- 0.30897 0.33321 0.33448 0.33985 0.34072 Eigenvalues --- 0.34139 0.34180 0.34230 0.34314 0.34331 Eigenvalues --- 0.34376 0.34484 0.34530 0.34595 0.34620 Eigenvalues --- 0.34645 0.34852 0.35353 0.35469 0.37377 Eigenvalues --- 1.15954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.31635479D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77971 0.89706 -0.78315 -0.25045 0.35684 Iteration 1 RMS(Cart)= 0.00238192 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89875 -0.00003 -0.00003 -0.00002 -0.00005 2.89870 R2 2.90024 -0.00002 0.00005 -0.00009 -0.00004 2.90020 R3 2.06120 0.00001 0.00002 0.00003 0.00004 2.06125 R4 2.06876 0.00000 0.00000 -0.00001 -0.00002 2.06875 R5 2.89902 0.00000 0.00001 -0.00004 -0.00002 2.89900 R6 2.93923 0.00004 0.00005 0.00007 0.00012 2.93935 R7 2.07932 0.00001 0.00000 0.00000 0.00000 2.07932 R8 2.90380 -0.00001 0.00002 -0.00001 0.00002 2.90382 R9 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R10 2.06961 0.00000 -0.00002 0.00004 0.00002 2.06964 R11 2.85682 0.00003 0.00012 -0.00001 0.00011 2.85693 R12 2.07229 0.00000 -0.00002 0.00000 -0.00002 2.07228 R13 2.05871 0.00001 0.00001 0.00001 0.00002 2.05873 R14 2.85680 0.00002 0.00013 -0.00002 0.00011 2.85691 R15 2.27816 0.00010 -0.00005 0.00005 0.00000 2.27815 R16 2.07145 0.00001 -0.00003 0.00001 -0.00002 2.07143 R17 2.05862 0.00002 0.00001 0.00002 0.00002 2.05864 R18 2.89914 -0.00001 -0.00011 0.00005 -0.00006 2.89908 R19 2.89833 0.00001 0.00000 0.00001 0.00001 2.89834 R20 2.89630 0.00001 0.00004 -0.00002 0.00001 2.89632 R21 2.06111 -0.00001 0.00002 -0.00001 0.00002 2.06112 R22 2.06571 0.00001 0.00000 0.00000 -0.00001 2.06571 R23 2.06440 0.00001 0.00002 0.00001 0.00003 2.06442 R24 2.06158 0.00000 0.00002 0.00001 0.00002 2.06161 R25 2.06404 0.00001 0.00002 0.00000 0.00002 2.06406 R26 2.06731 0.00001 0.00000 0.00002 0.00002 2.06732 R27 2.06245 0.00000 0.00001 -0.00001 0.00000 2.06245 R28 2.06466 0.00001 0.00001 -0.00001 0.00001 2.06467 R29 2.06420 -0.00001 -0.00001 0.00003 0.00002 2.06422 A1 1.95424 0.00001 -0.00001 0.00006 0.00006 1.95430 A2 1.94135 0.00000 -0.00004 0.00007 0.00004 1.94139 A3 1.90410 0.00000 -0.00002 -0.00005 -0.00007 1.90402 A4 1.90234 -0.00001 0.00007 0.00003 0.00011 1.90244 A5 1.89449 0.00000 0.00000 -0.00012 -0.00011 1.89438 A6 1.86461 0.00001 -0.00001 -0.00001 -0.00002 1.86459 A7 1.89667 0.00000 0.00007 -0.00003 0.00004 1.89671 A8 1.97512 0.00000 -0.00019 0.00000 -0.00019 1.97493 A9 1.87818 0.00001 0.00000 0.00010 0.00011 1.87829 A10 1.98936 0.00002 0.00002 0.00007 0.00009 1.98945 A11 1.86742 -0.00001 0.00003 -0.00008 -0.00005 1.86737 A12 1.85035 -0.00001 0.00007 -0.00006 0.00001 1.85036 A13 1.95499 0.00001 0.00002 0.00000 0.00002 1.95502 A14 1.93567 -0.00001 -0.00003 -0.00003 -0.00005 1.93562 A15 1.91227 0.00001 0.00002 0.00004 0.00006 1.91232 A16 1.88888 -0.00001 -0.00002 -0.00006 -0.00008 1.88880 A17 1.90275 -0.00001 -0.00002 0.00007 0.00006 1.90281 A18 1.86686 0.00000 0.00002 -0.00003 -0.00001 1.86685 A19 1.95175 -0.00001 -0.00002 -0.00007 -0.00009 1.95166 A20 1.89883 0.00001 -0.00005 0.00003 -0.00002 1.89881 A21 1.95418 0.00000 -0.00003 -0.00002 -0.00005 1.95413 A22 1.87159 0.00000 0.00007 -0.00006 0.00002 1.87161 A23 1.89734 0.00000 -0.00004 0.00010 0.00006 1.89740 A24 1.88729 0.00000 0.00007 0.00001 0.00009 1.88738 A25 2.00157 -0.00002 -0.00016 -0.00008 -0.00023 2.00134 A26 2.14037 0.00001 0.00007 0.00005 0.00012 2.14049 A27 2.14109 0.00001 0.00008 0.00003 0.00011 2.14120 A28 1.92796 0.00001 -0.00015 -0.00014 -0.00029 1.92767 A29 1.90597 0.00001 0.00002 0.00013 0.00015 1.90612 A30 1.95711 0.00000 -0.00004 -0.00001 -0.00005 1.95705 A31 1.88224 -0.00001 0.00014 -0.00006 0.00008 1.88232 A32 1.89751 0.00000 -0.00005 0.00009 0.00003 1.89754 A33 1.89122 0.00000 0.00010 0.00000 0.00010 1.89132 A34 1.91019 0.00000 -0.00013 -0.00002 -0.00015 1.91004 A35 1.92253 -0.00001 0.00017 0.00001 0.00018 1.92272 A36 1.95411 0.00001 -0.00001 0.00001 0.00000 1.95411 A37 1.87796 0.00000 -0.00012 0.00004 -0.00008 1.87788 A38 1.89881 -0.00002 0.00005 0.00001 0.00005 1.89887 A39 1.89851 0.00000 0.00004 -0.00005 -0.00001 1.89849 A40 1.95960 -0.00001 -0.00001 0.00006 0.00005 1.95964 A41 1.93496 0.00000 -0.00009 -0.00002 -0.00011 1.93485 A42 1.92167 0.00000 0.00001 0.00002 0.00003 1.92170 A43 1.88886 0.00001 -0.00004 -0.00002 -0.00006 1.88881 A44 1.87385 0.00000 0.00012 -0.00002 0.00010 1.87395 A45 1.88216 0.00000 0.00003 -0.00003 -0.00001 1.88216 A46 1.95405 0.00000 -0.00013 0.00005 -0.00007 1.95398 A47 1.91908 0.00000 -0.00002 -0.00004 -0.00006 1.91902 A48 1.93982 0.00000 0.00008 -0.00004 0.00004 1.93986 A49 1.87571 0.00000 0.00004 0.00004 0.00009 1.87580 A50 1.88999 0.00000 0.00003 -0.00002 0.00001 1.89000 A51 1.88260 0.00000 -0.00001 0.00000 -0.00001 1.88260 A52 1.94884 0.00002 -0.00003 0.00006 0.00003 1.94887 A53 1.91664 -0.00001 0.00003 -0.00006 -0.00004 1.91660 A54 1.95141 0.00000 -0.00004 0.00001 -0.00002 1.95139 A55 1.87725 -0.00001 0.00003 0.00001 0.00003 1.87728 A56 1.88970 -0.00001 0.00000 -0.00003 -0.00003 1.88967 A57 1.87706 0.00000 0.00001 0.00002 0.00003 1.87709 D1 1.02815 -0.00001 -0.00002 -0.00001 -0.00004 1.02811 D2 -3.02659 0.00001 -0.00008 0.00005 -0.00003 -3.02662 D3 -0.98821 0.00000 -0.00010 0.00004 -0.00006 -0.98827 D4 -3.12177 -0.00001 0.00004 0.00013 0.00017 -3.12161 D5 -0.89333 0.00000 -0.00002 0.00019 0.00017 -0.89315 D6 1.14505 0.00000 -0.00004 0.00019 0.00015 1.14519 D7 -1.06927 -0.00001 -0.00001 0.00013 0.00012 -1.06915 D8 1.15918 0.00001 -0.00007 0.00019 0.00012 1.15930 D9 -3.08563 0.00000 -0.00009 0.00019 0.00010 -3.08554 D10 -0.97282 0.00000 -0.00030 -0.00019 -0.00048 -0.97331 D11 1.09445 -0.00001 -0.00020 -0.00027 -0.00047 1.09398 D12 -3.09233 0.00000 -0.00009 -0.00019 -0.00028 -3.09261 D13 -3.12820 0.00000 -0.00030 -0.00035 -0.00065 -3.12885 D14 -1.06093 -0.00001 -0.00020 -0.00043 -0.00063 -1.06156 D15 1.03548 0.00000 -0.00009 -0.00035 -0.00044 1.03503 D16 1.13019 0.00000 -0.00033 -0.00029 -0.00062 1.12958 D17 -3.08572 -0.00001 -0.00023 -0.00037 -0.00060 -3.08632 D18 -0.98931 0.00000 -0.00012 -0.00030 -0.00041 -0.98972 D19 -0.99336 0.00000 0.00022 0.00010 0.00032 -0.99304 D20 -3.10579 0.00001 0.00025 0.00019 0.00044 -3.10535 D21 1.12047 0.00000 0.00022 0.00022 0.00044 1.12092 D22 3.06949 0.00000 0.00039 0.00008 0.00047 3.06996 D23 0.95706 0.00000 0.00042 0.00017 0.00059 0.95765 D24 -1.09986 0.00000 0.00040 0.00020 0.00060 -1.09927 D25 1.02997 0.00000 0.00027 0.00016 0.00044 1.03040 D26 -1.08247 0.00001 0.00031 0.00025 0.00056 -1.08190 D27 -3.13939 0.00000 0.00028 0.00028 0.00056 -3.13882 D28 1.19089 0.00000 0.00160 0.00149 0.00309 1.19397 D29 -3.03093 0.00000 0.00148 0.00154 0.00301 -3.02792 D30 -0.91598 0.00001 0.00163 0.00149 0.00312 -0.91286 D31 -2.91320 0.00001 0.00155 0.00150 0.00306 -2.91014 D32 -0.85183 0.00000 0.00143 0.00155 0.00298 -0.84885 D33 1.26312 0.00001 0.00159 0.00150 0.00309 1.26621 D34 -0.86381 0.00000 0.00165 0.00140 0.00305 -0.86076 D35 1.19756 0.00000 0.00153 0.00145 0.00298 1.20054 D36 -2.97068 0.00001 0.00169 0.00140 0.00309 -2.96759 D37 0.91781 0.00001 -0.00003 0.00010 0.00007 0.91788 D38 -1.14618 0.00001 -0.00008 0.00019 0.00012 -1.14606 D39 3.05209 0.00001 -0.00012 0.00017 0.00005 3.05214 D40 3.05706 0.00001 -0.00007 0.00003 -0.00003 3.05703 D41 0.99307 0.00001 -0.00011 0.00012 0.00001 0.99308 D42 -1.09185 0.00000 -0.00016 0.00010 -0.00005 -1.09190 D43 -1.20150 0.00000 -0.00006 0.00000 -0.00005 -1.20156 D44 3.01769 0.00000 -0.00011 0.00010 -0.00001 3.01768 D45 0.93277 0.00000 -0.00015 0.00008 -0.00007 0.93270 D46 -0.86841 -0.00001 -0.00034 -0.00032 -0.00066 -0.86907 D47 2.25482 0.00000 -0.00033 -0.00054 -0.00086 2.25395 D48 1.21175 0.00000 -0.00036 -0.00036 -0.00073 1.21102 D49 -1.94821 0.00000 -0.00035 -0.00058 -0.00093 -1.94914 D50 -3.03487 0.00000 -0.00026 -0.00033 -0.00059 -3.03546 D51 0.08835 0.00000 -0.00025 -0.00054 -0.00079 0.08756 D52 0.88956 0.00000 0.00046 0.00033 0.00080 0.89036 D53 -1.19214 -0.00001 0.00044 0.00029 0.00074 -1.19140 D54 3.04400 0.00000 0.00027 0.00028 0.00056 3.04455 D55 -2.23365 0.00000 0.00045 0.00055 0.00100 -2.23266 D56 1.96783 -0.00001 0.00043 0.00051 0.00094 1.96877 D57 -0.07922 0.00000 0.00026 0.00050 0.00076 -0.07846 D58 -1.07916 -0.00001 0.00207 0.00107 0.00314 -1.07603 D59 1.03593 -0.00001 0.00194 0.00107 0.00302 1.03895 D60 3.11726 -0.00001 0.00192 0.00104 0.00296 3.12022 D61 3.11505 -0.00001 0.00200 0.00104 0.00304 3.11809 D62 -1.05305 0.00000 0.00188 0.00105 0.00292 -1.05012 D63 1.02829 0.00000 0.00185 0.00101 0.00286 1.03115 D64 1.06101 0.00000 0.00200 0.00108 0.00308 1.06409 D65 -3.10708 0.00000 0.00187 0.00108 0.00295 -3.10413 D66 -1.02575 0.00000 0.00185 0.00104 0.00289 -1.02285 D67 1.24712 0.00001 0.00019 0.00056 0.00075 1.24786 D68 -2.95230 0.00001 0.00015 0.00062 0.00077 -2.95153 D69 -0.86902 0.00001 0.00018 0.00057 0.00075 -0.86826 D70 -2.95496 0.00001 0.00006 0.00057 0.00063 -2.95434 D71 -0.87120 0.00001 0.00002 0.00063 0.00065 -0.87054 D72 1.21209 0.00001 0.00005 0.00058 0.00063 1.21272 D73 -0.90073 -0.00001 0.00007 0.00057 0.00064 -0.90009 D74 1.18304 -0.00001 0.00003 0.00063 0.00067 1.18370 D75 -3.01686 -0.00001 0.00006 0.00058 0.00065 -3.01621 D76 1.15980 0.00000 0.00048 0.00162 0.00210 1.16190 D77 -3.04265 0.00000 0.00051 0.00163 0.00213 -3.04051 D78 -0.96050 0.00000 0.00052 0.00162 0.00213 -0.95837 D79 -0.95366 0.00000 0.00062 0.00163 0.00225 -0.95141 D80 1.12709 0.00000 0.00065 0.00164 0.00228 1.12937 D81 -3.07395 0.00000 0.00066 0.00163 0.00228 -3.07167 D82 -2.99462 0.00001 0.00071 0.00161 0.00232 -2.99230 D83 -0.91388 0.00001 0.00074 0.00161 0.00235 -0.91152 D84 1.16827 0.00000 0.00075 0.00160 0.00235 1.17062 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010429 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-1.097241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062635 0.073098 -0.006787 2 6 0 -0.014009 -0.009217 1.523011 3 6 0 1.412329 -0.082284 2.083046 4 6 0 2.198222 -1.269207 1.504402 5 6 0 2.167512 -1.280237 -0.007069 6 6 0 0.789193 -1.136078 -0.611241 7 1 0 0.224919 -2.047485 -0.382141 8 1 0 0.888257 -1.056581 -1.693196 9 8 0 3.165156 -1.376143 -0.677034 10 1 0 1.732337 -2.201422 1.845664 11 1 0 3.236952 -1.269097 1.832895 12 1 0 1.399388 -0.178889 3.168626 13 1 0 1.945436 0.845890 1.851185 14 6 0 -0.883940 1.115684 2.153245 15 6 0 -2.354918 0.894173 1.778145 16 1 0 -2.517878 0.937263 0.700549 17 1 0 -2.706627 -0.076073 2.138488 18 1 0 -2.979000 1.666578 2.233505 19 6 0 -0.783236 1.067579 3.682914 20 1 0 0.192882 1.401068 4.038108 21 1 0 -1.535424 1.723496 4.126760 22 1 0 -0.957522 0.054886 4.058238 23 6 0 -0.456307 2.507355 1.674237 24 1 0 -0.651346 2.644386 0.609184 25 1 0 -1.018326 3.273526 2.213532 26 1 0 0.605531 2.689897 1.854192 27 1 0 -0.509756 -0.957027 1.781107 28 1 0 -0.931828 0.147247 -0.448727 29 1 0 0.603879 0.981603 -0.289832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533927 0.000000 3 C 2.492633 1.534085 0.000000 4 C 2.940443 2.545955 1.536633 0.000000 5 C 2.502403 2.952231 2.524673 1.511823 0.000000 6 C 1.534718 2.543616 2.959386 2.545394 1.511809 7 H 2.159653 2.800219 3.368843 2.838783 2.122032 8 H 2.191302 3.500720 3.934960 3.462058 2.128271 9 O 3.489293 4.100704 3.516322 2.388527 1.205547 10 H 3.375340 2.821275 2.156270 1.096601 2.114375 11 H 3.906687 3.500296 2.190970 1.089435 2.128214 12 H 3.454511 2.175896 1.089946 2.143962 3.447901 13 H 2.755759 2.162945 1.095204 2.158192 2.832462 14 C 2.578513 1.555435 2.590928 3.950750 4.440581 15 C 3.115238 2.522115 3.903662 5.048389 5.326107 16 H 2.811789 2.800291 4.289208 5.268424 5.231722 17 H 3.506175 2.762874 4.119333 5.087551 5.459913 18 H 4.099954 3.479118 4.729156 5.996169 6.339595 19 C 3.913871 2.533058 2.949961 4.369849 5.275901 20 H 4.259301 2.890921 2.740374 4.191828 5.239467 21 H 4.729039 3.478003 4.015825 5.456477 6.310522 22 H 4.191119 2.705865 3.088104 4.270131 5.298595 23 C 3.003456 2.559616 3.219497 4.619284 4.904801 24 H 2.738742 2.878000 3.723674 4.923175 4.871179 25 H 4.042404 3.501696 4.145669 5.611191 5.984763 26 H 3.256626 2.789037 2.896254 4.281766 4.654679 27 H 2.141344 1.100328 2.133249 2.739921 3.235707 28 H 1.090764 2.180510 3.457981 3.951996 3.440738 29 H 1.094733 2.156365 2.723233 3.290494 2.764204 6 7 8 9 10 6 C 0.000000 7 H 1.096155 0.000000 8 H 1.089385 1.772223 0.000000 9 O 2.388966 3.030290 2.513756 0.000000 10 H 2.839165 2.694275 3.814008 3.016299 0.000000 11 H 3.461650 3.818981 4.242034 2.513237 1.770101 12 H 3.946636 4.180786 4.966780 4.397779 2.439616 13 H 3.365804 4.039746 4.159286 3.580090 3.054759 14 C 3.938552 4.202784 4.759677 5.533070 4.235884 15 C 4.440329 4.469423 5.135546 6.453949 5.127663 16 H 4.117798 4.195697 4.615971 6.288598 5.406197 17 H 4.572240 4.339815 5.344753 6.640420 4.930239 18 H 5.490604 5.558863 6.147378 7.448492 6.108072 19 C 5.076259 5.219643 6.017351 6.369516 4.515526 20 H 5.330023 5.606438 6.274666 6.227350 4.489395 21 H 6.002471 6.135902 6.890206 7.401328 5.593447 22 H 5.125763 5.053226 6.141763 6.439497 4.149910 23 C 4.477643 5.043742 5.084201 5.807326 5.195396 24 H 4.225695 4.874856 4.622606 5.690755 5.540097 25 H 5.539953 6.049491 6.135749 6.890306 6.138122 26 H 4.555236 5.252508 5.167204 5.430605 5.019439 27 H 2.728123 2.531499 3.746349 4.441069 2.565086 28 H 2.152963 2.481804 2.512094 4.376999 4.228269 29 H 2.149935 3.054097 2.490883 3.502718 3.995674 11 12 13 14 15 11 H 0.000000 12 H 2.519796 0.000000 13 H 2.478209 1.756130 0.000000 14 C 4.771955 2.814339 2.858216 0.000000 15 C 5.995977 4.144841 4.301245 1.534126 0.000000 16 H 6.266443 4.762580 4.610150 2.193607 1.090700 17 H 6.069829 4.234514 4.751236 2.177772 1.093126 18 H 6.885980 4.842569 5.006971 2.167764 1.092446 19 C 5.004452 2.565545 3.293938 1.533735 2.475560 20 H 4.610760 2.169774 2.856974 2.189452 3.443205 21 H 6.082187 3.626322 4.250273 2.165324 2.622086 22 H 4.929370 2.530036 3.731479 2.181676 2.802846 23 C 5.284593 3.590641 2.925773 1.532666 2.493567 24 H 5.650812 4.327485 3.394175 2.185212 2.707743 25 H 6.236000 4.321656 3.848194 2.162863 2.763577 26 H 4.753784 3.253901 2.279411 2.187716 3.463331 27 H 3.760038 2.485062 3.046865 2.138839 2.613728 28 H 4.958887 4.315805 3.749180 2.776765 2.746278 29 H 4.062597 3.733698 2.530246 2.863600 3.610907 16 17 18 19 20 16 H 0.000000 17 H 1.769221 0.000000 18 H 1.759115 1.766365 0.000000 19 C 3.452603 2.718939 2.698326 0.000000 20 H 4.324654 3.767978 3.658951 1.090955 0.000000 21 H 3.649972 2.926327 2.381504 1.092251 1.760358 22 H 3.806229 2.600377 3.164423 1.093980 1.770887 23 C 2.768272 3.457393 2.717290 2.492914 2.689462 24 H 2.531118 3.736823 3.002082 3.457098 3.743805 25 H 3.161629 3.751774 2.535138 2.660931 2.881355 26 H 3.762752 4.324558 3.746988 2.811550 2.569212 27 H 2.964540 2.393751 3.631133 2.791181 3.338916 28 H 2.111994 3.145387 3.700493 4.235511 4.792570 29 H 3.275391 4.239677 4.435475 4.208823 4.367600 21 22 23 24 25 21 H 0.000000 22 H 1.767180 0.000000 23 C 2.791737 3.456773 0.000000 24 H 3.742054 4.323798 1.091400 0.000000 25 H 2.516034 3.710295 1.092576 1.761937 0.000000 26 H 3.268361 3.774154 1.092339 1.769705 1.762572 27 H 3.706654 2.531756 3.466442 3.789937 4.282898 28 H 4.876881 4.507985 3.209861 2.726453 4.107155 29 H 4.963195 4.711952 2.703605 2.269067 3.761820 26 27 28 29 26 H 0.000000 27 H 3.814349 0.000000 28 H 3.759252 2.523832 0.000000 29 H 2.741370 3.047500 1.754934 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387266 -1.231812 0.120386 2 6 0 0.371508 0.010478 -0.363256 3 6 0 -0.382510 1.260783 0.107500 4 6 0 -1.837872 1.275403 -0.385400 5 6 0 -2.562476 -0.004591 -0.035866 6 6 0 -1.825847 -1.269814 -0.412905 7 1 0 -1.803411 -1.332161 -1.507055 8 1 0 -2.382381 -2.125225 -0.031719 9 8 0 -3.633373 -0.015212 0.517677 10 1 0 -1.839771 1.361719 -1.478598 11 1 0 -2.397684 2.116439 0.022199 12 1 0 0.107008 2.167191 -0.248561 13 1 0 -0.375820 1.302839 1.201875 14 6 0 1.877690 -0.003166 0.024827 15 6 0 2.597685 -1.105797 -0.762165 16 1 0 2.205866 -2.098281 -0.536160 17 1 0 2.505827 -0.939031 -1.838582 18 1 0 3.661526 -1.110840 -0.513861 19 6 0 2.531413 1.333696 -0.346373 20 1 0 2.204155 2.143262 0.307605 21 1 0 3.616993 1.256044 -0.254175 22 1 0 2.301373 1.612230 -1.378987 23 6 0 2.081294 -0.252614 1.523288 24 1 0 1.767478 -1.257639 1.810688 25 1 0 3.139880 -0.153265 1.774775 26 1 0 1.529048 0.466055 2.132997 27 1 0 0.341372 0.011888 -1.463170 28 1 0 0.125495 -2.147956 -0.175458 29 1 0 -0.421669 -1.226960 1.214568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2111421 0.6463393 0.5846633 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7806618495 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.54D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000764 0.000025 -0.000038 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062485009 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007077 -0.000012822 0.000009355 2 6 0.000008966 0.000007131 -0.000011400 3 6 -0.000002232 -0.000007157 -0.000018937 4 6 0.000002293 0.000011532 -0.000008308 5 6 -0.000075324 0.000019601 0.000044195 6 6 -0.000005201 0.000036159 0.000008404 7 1 0.000013222 -0.000005094 -0.000007507 8 1 -0.000004492 0.000007613 -0.000013957 9 8 0.000073850 0.000011049 -0.000058509 10 1 0.000008868 0.000004604 -0.000013077 11 1 0.000012013 0.000007562 -0.000003823 12 1 0.000010277 0.000001296 -0.000001326 13 1 0.000003252 0.000006297 -0.000002227 14 6 -0.000002606 -0.000007106 -0.000002114 15 6 0.000002526 -0.000009967 0.000002717 16 1 -0.000001870 0.000002528 0.000013406 17 1 -0.000000917 -0.000017154 0.000007079 18 1 -0.000006983 -0.000010648 0.000010832 19 6 -0.000003528 -0.000001560 0.000001256 20 1 0.000000916 -0.000008520 0.000001315 21 1 -0.000002801 -0.000013752 0.000011047 22 1 0.000005482 -0.000015454 0.000005188 23 6 -0.000014662 -0.000012545 0.000007161 24 1 -0.000008484 0.000001384 0.000000458 25 1 -0.000010387 -0.000002989 0.000013227 26 1 -0.000007189 0.000003388 0.000001031 27 1 0.000002946 -0.000007136 0.000003447 28 1 0.000000069 -0.000003354 -0.000003333 29 1 -0.000005081 0.000015116 0.000004403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075324 RMS 0.000016505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086459 RMS 0.000007700 Search for a local minimum. Step number 13 out of a maximum of 174 All quantities 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 10 11 12 13 DE= -1.44D-07 DEPred=-1.10D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 2.20D-01 ITU= 0 -1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00160 0.00345 0.00397 0.00506 Eigenvalues --- 0.00566 0.00636 0.01624 0.02165 0.03235 Eigenvalues --- 0.03764 0.04045 0.04400 0.04504 0.04881 Eigenvalues --- 0.04925 0.05142 0.05256 0.05362 0.05406 Eigenvalues --- 0.05478 0.05606 0.05615 0.05632 0.05757 Eigenvalues --- 0.05865 0.06187 0.06460 0.07824 0.08295 Eigenvalues --- 0.08387 0.09033 0.09246 0.09313 0.09997 Eigenvalues --- 0.12455 0.14298 0.14882 0.15334 0.15897 Eigenvalues --- 0.15972 0.16005 0.16015 0.16051 0.16058 Eigenvalues --- 0.16113 0.16172 0.16455 0.17498 0.22193 Eigenvalues --- 0.22747 0.24985 0.26317 0.27740 0.28699 Eigenvalues --- 0.28799 0.29344 0.29822 0.30302 0.30882 Eigenvalues --- 0.31973 0.33229 0.33430 0.33983 0.34071 Eigenvalues --- 0.34138 0.34194 0.34231 0.34299 0.34328 Eigenvalues --- 0.34384 0.34483 0.34540 0.34593 0.34620 Eigenvalues --- 0.34653 0.34923 0.35021 0.35502 0.36776 Eigenvalues --- 1.06239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.31447745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02869 -0.01682 -0.11849 -0.09823 0.20486 Iteration 1 RMS(Cart)= 0.00148883 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 -0.00001 -0.00006 0.00000 -0.00006 2.89864 R2 2.90020 -0.00001 -0.00004 0.00001 -0.00003 2.90017 R3 2.06125 0.00000 0.00000 0.00000 -0.00001 2.06124 R4 2.06875 0.00001 0.00000 0.00001 0.00001 2.06876 R5 2.89900 0.00000 -0.00001 0.00002 0.00000 2.89900 R6 2.93935 0.00001 0.00000 0.00000 0.00000 2.93935 R7 2.07932 0.00001 0.00002 0.00000 0.00002 2.07934 R8 2.90382 -0.00001 -0.00006 0.00001 -0.00005 2.90377 R9 2.05970 0.00000 0.00001 0.00000 0.00001 2.05971 R10 2.06964 0.00000 0.00000 0.00001 0.00000 2.06964 R11 2.85693 0.00000 0.00005 -0.00005 0.00000 2.85693 R12 2.07228 0.00000 0.00000 -0.00001 -0.00001 2.07227 R13 2.05873 0.00001 0.00002 0.00000 0.00002 2.05875 R14 2.85691 -0.00001 0.00005 -0.00005 0.00000 2.85691 R15 2.27815 0.00009 0.00004 0.00004 0.00008 2.27823 R16 2.07143 0.00000 0.00002 0.00000 0.00002 2.07146 R17 2.05864 0.00001 0.00002 0.00000 0.00003 2.05867 R18 2.89908 0.00000 0.00002 -0.00001 0.00001 2.89909 R19 2.89834 0.00000 0.00002 0.00002 0.00004 2.89838 R20 2.89632 0.00000 0.00001 -0.00001 0.00000 2.89632 R21 2.06112 -0.00001 -0.00001 -0.00001 -0.00003 2.06110 R22 2.06571 0.00001 0.00003 0.00000 0.00003 2.06574 R23 2.06442 0.00000 0.00000 0.00000 0.00000 2.06442 R24 2.06161 0.00000 0.00000 -0.00001 -0.00001 2.06160 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06732 0.00001 0.00001 0.00001 0.00002 2.06734 R27 2.06245 0.00001 0.00000 0.00002 0.00002 2.06246 R28 2.06467 0.00000 0.00002 0.00000 0.00002 2.06469 R29 2.06422 0.00000 -0.00002 0.00000 -0.00002 2.06421 A1 1.95430 0.00001 0.00007 0.00003 0.00011 1.95440 A2 1.94139 0.00000 -0.00007 0.00002 -0.00005 1.94134 A3 1.90402 0.00000 0.00004 -0.00003 0.00000 1.90403 A4 1.90244 -0.00001 -0.00016 -0.00001 -0.00016 1.90228 A5 1.89438 0.00000 0.00005 0.00000 0.00005 1.89443 A6 1.86459 0.00000 0.00007 -0.00001 0.00006 1.86465 A7 1.89671 0.00000 0.00007 -0.00001 0.00006 1.89677 A8 1.97493 0.00000 0.00007 -0.00001 0.00006 1.97500 A9 1.87829 0.00000 -0.00003 0.00002 0.00000 1.87829 A10 1.98945 0.00001 -0.00003 -0.00002 -0.00005 1.98940 A11 1.86737 0.00000 0.00002 -0.00001 0.00001 1.86738 A12 1.85036 0.00000 -0.00011 0.00002 -0.00008 1.85028 A13 1.95502 0.00000 0.00002 -0.00001 0.00001 1.95503 A14 1.93562 0.00000 0.00000 0.00002 0.00003 1.93564 A15 1.91232 0.00000 0.00000 0.00002 0.00002 1.91234 A16 1.88880 0.00000 0.00003 0.00002 0.00005 1.88885 A17 1.90281 0.00000 -0.00007 -0.00003 -0.00010 1.90271 A18 1.86685 0.00000 0.00001 -0.00002 -0.00001 1.86685 A19 1.95166 -0.00001 -0.00012 -0.00013 -0.00025 1.95142 A20 1.89881 0.00000 0.00009 -0.00002 0.00007 1.89887 A21 1.95413 0.00000 0.00002 0.00001 0.00003 1.95415 A22 1.87161 0.00000 -0.00002 0.00007 0.00005 1.87165 A23 1.89740 0.00000 0.00002 0.00006 0.00008 1.89747 A24 1.88738 0.00000 0.00002 0.00002 0.00004 1.88742 A25 2.00134 0.00000 -0.00009 -0.00001 -0.00010 2.00124 A26 2.14049 0.00000 0.00005 0.00001 0.00006 2.14055 A27 2.14120 0.00000 0.00004 0.00000 0.00004 2.14124 A28 1.92767 0.00000 0.00028 -0.00006 0.00022 1.92789 A29 1.90612 0.00001 0.00003 0.00002 0.00005 1.90616 A30 1.95705 0.00000 -0.00002 0.00000 -0.00003 1.95703 A31 1.88232 -0.00001 -0.00023 0.00001 -0.00022 1.88210 A32 1.89754 0.00000 0.00001 0.00004 0.00005 1.89759 A33 1.89132 0.00000 -0.00007 -0.00001 -0.00008 1.89124 A34 1.91004 0.00001 0.00008 0.00004 0.00012 1.91016 A35 1.92272 0.00000 -0.00013 -0.00001 -0.00014 1.92257 A36 1.95411 0.00000 0.00014 -0.00004 0.00010 1.95421 A37 1.87788 0.00000 0.00006 -0.00001 0.00005 1.87793 A38 1.89887 -0.00001 -0.00012 -0.00003 -0.00015 1.89872 A39 1.89849 0.00001 -0.00004 0.00005 0.00002 1.89851 A40 1.95964 0.00000 -0.00009 -0.00001 -0.00010 1.95954 A41 1.93485 0.00000 0.00012 0.00002 0.00014 1.93498 A42 1.92170 0.00000 -0.00005 0.00000 -0.00005 1.92165 A43 1.88881 0.00000 0.00009 0.00002 0.00011 1.88892 A44 1.87395 0.00000 -0.00008 -0.00003 -0.00011 1.87385 A45 1.88216 0.00000 0.00002 0.00000 0.00001 1.88217 A46 1.95398 0.00000 0.00004 -0.00003 0.00001 1.95399 A47 1.91902 0.00000 0.00005 0.00003 0.00008 1.91910 A48 1.93986 0.00000 -0.00001 0.00001 0.00000 1.93986 A49 1.87580 0.00000 -0.00004 0.00001 -0.00004 1.87576 A50 1.89000 0.00000 -0.00001 -0.00002 -0.00003 1.88997 A51 1.88260 0.00000 -0.00002 -0.00001 -0.00002 1.88257 A52 1.94887 0.00000 0.00011 -0.00002 0.00009 1.94896 A53 1.91660 0.00000 -0.00006 0.00002 -0.00004 1.91656 A54 1.95139 0.00000 0.00003 0.00001 0.00004 1.95143 A55 1.87728 0.00000 -0.00006 0.00001 -0.00004 1.87724 A56 1.88967 0.00000 0.00002 -0.00003 -0.00001 1.88966 A57 1.87709 0.00000 -0.00005 0.00001 -0.00004 1.87705 D1 1.02811 0.00000 -0.00046 -0.00011 -0.00057 1.02755 D2 -3.02662 0.00000 -0.00039 -0.00014 -0.00054 -3.02716 D3 -0.98827 0.00000 -0.00050 -0.00010 -0.00061 -0.98888 D4 -3.12161 -0.00001 -0.00066 -0.00008 -0.00074 -3.12235 D5 -0.89315 0.00000 -0.00059 -0.00012 -0.00071 -0.89386 D6 1.14519 0.00000 -0.00070 -0.00008 -0.00078 1.14441 D7 -1.06915 -0.00001 -0.00059 -0.00011 -0.00070 -1.06985 D8 1.15930 0.00000 -0.00053 -0.00014 -0.00067 1.15863 D9 -3.08554 0.00000 -0.00064 -0.00010 -0.00074 -3.08628 D10 -0.97331 0.00000 0.00054 0.00002 0.00056 -0.97275 D11 1.09398 0.00000 0.00044 0.00000 0.00044 1.09443 D12 -3.09261 0.00000 0.00035 0.00001 0.00036 -3.09225 D13 -3.12885 0.00000 0.00069 -0.00002 0.00067 -3.12818 D14 -1.06156 0.00000 0.00059 -0.00003 0.00056 -1.06101 D15 1.03503 0.00000 0.00050 -0.00003 0.00047 1.03550 D16 1.12958 0.00000 0.00066 0.00000 0.00066 1.13024 D17 -3.08632 0.00000 0.00056 -0.00002 0.00055 -3.08577 D18 -0.98972 0.00000 0.00047 -0.00002 0.00046 -0.98926 D19 -0.99304 0.00000 -0.00012 -0.00001 -0.00014 -0.99318 D20 -3.10535 0.00000 -0.00018 -0.00004 -0.00023 -3.10558 D21 1.12092 0.00000 -0.00020 -0.00005 -0.00024 1.12067 D22 3.06996 0.00000 -0.00025 0.00002 -0.00023 3.06973 D23 0.95765 0.00000 -0.00030 -0.00001 -0.00032 0.95734 D24 -1.09927 0.00000 -0.00032 -0.00002 -0.00034 -1.09960 D25 1.03040 0.00000 -0.00011 0.00000 -0.00011 1.03030 D26 -1.08190 0.00000 -0.00017 -0.00002 -0.00019 -1.08210 D27 -3.13882 0.00000 -0.00018 -0.00003 -0.00021 -3.13904 D28 1.19397 0.00000 -0.00212 0.00009 -0.00203 1.19194 D29 -3.02792 0.00000 -0.00207 0.00009 -0.00198 -3.02990 D30 -0.91286 0.00001 -0.00212 0.00013 -0.00199 -0.91485 D31 -2.91014 0.00000 -0.00200 0.00006 -0.00194 -2.91208 D32 -0.84885 0.00000 -0.00195 0.00006 -0.00189 -0.85074 D33 1.26621 0.00000 -0.00199 0.00009 -0.00190 1.26431 D34 -0.86076 0.00000 -0.00206 0.00005 -0.00201 -0.86277 D35 1.20054 0.00000 -0.00201 0.00005 -0.00196 1.19858 D36 -2.96759 0.00000 -0.00206 0.00009 -0.00197 -2.96956 D37 0.91788 0.00000 0.00040 0.00021 0.00061 0.91849 D38 -1.14606 0.00000 0.00044 0.00022 0.00066 -1.14541 D39 3.05214 0.00000 0.00035 0.00020 0.00055 3.05269 D40 3.05703 0.00000 0.00044 0.00024 0.00068 3.05771 D41 0.99308 0.00000 0.00048 0.00025 0.00073 0.99381 D42 -1.09190 0.00000 0.00039 0.00023 0.00062 -1.09128 D43 -1.20156 0.00000 0.00044 0.00021 0.00065 -1.20091 D44 3.01768 0.00000 0.00047 0.00022 0.00069 3.01837 D45 0.93270 0.00000 0.00039 0.00020 0.00059 0.93328 D46 -0.86907 0.00000 -0.00015 -0.00033 -0.00047 -0.86954 D47 2.25395 0.00000 0.00002 -0.00041 -0.00039 2.25356 D48 1.21102 0.00000 -0.00012 -0.00038 -0.00050 1.21052 D49 -1.94914 0.00000 0.00005 -0.00047 -0.00042 -1.94956 D50 -3.03546 0.00000 -0.00010 -0.00029 -0.00040 -3.03586 D51 0.08756 0.00000 0.00007 -0.00038 -0.00031 0.08725 D52 0.89036 0.00000 -0.00023 0.00022 -0.00001 0.89035 D53 -1.19140 -0.00001 -0.00028 0.00023 -0.00005 -1.19145 D54 3.04455 0.00000 -0.00007 0.00021 0.00014 3.04469 D55 -2.23266 0.00000 -0.00040 0.00030 -0.00009 -2.23275 D56 1.96877 -0.00001 -0.00045 0.00031 -0.00014 1.96863 D57 -0.07846 0.00000 -0.00024 0.00029 0.00005 -0.07841 D58 -1.07603 0.00000 -0.00257 -0.00013 -0.00270 -1.07872 D59 1.03895 0.00000 -0.00244 -0.00010 -0.00253 1.03641 D60 3.12022 0.00000 -0.00237 -0.00009 -0.00246 3.11776 D61 3.11809 0.00000 -0.00249 -0.00013 -0.00262 3.11547 D62 -1.05012 0.00000 -0.00236 -0.00010 -0.00246 -1.05258 D63 1.03115 0.00000 -0.00230 -0.00009 -0.00239 1.02876 D64 1.06409 -0.00001 -0.00242 -0.00017 -0.00259 1.06149 D65 -3.10413 0.00000 -0.00229 -0.00014 -0.00243 -3.10655 D66 -1.02285 0.00000 -0.00222 -0.00013 -0.00236 -1.02521 D67 1.24786 0.00000 0.00006 -0.00026 -0.00020 1.24766 D68 -2.95153 0.00000 0.00006 -0.00025 -0.00019 -2.95172 D69 -0.86826 0.00000 0.00006 -0.00023 -0.00017 -0.86843 D70 -2.95434 0.00000 0.00012 -0.00022 -0.00010 -2.95444 D71 -0.87054 0.00001 0.00012 -0.00021 -0.00009 -0.87063 D72 1.21272 0.00001 0.00012 -0.00019 -0.00007 1.21266 D73 -0.90009 0.00000 0.00000 -0.00024 -0.00024 -0.90033 D74 1.18370 0.00000 0.00000 -0.00022 -0.00023 1.18347 D75 -3.01621 0.00000 0.00000 -0.00020 -0.00021 -3.01642 D76 1.16190 0.00000 -0.00085 0.00011 -0.00074 1.16115 D77 -3.04051 0.00000 -0.00089 0.00013 -0.00077 -3.04128 D78 -0.95837 0.00000 -0.00097 0.00015 -0.00082 -0.95919 D79 -0.95141 0.00000 -0.00096 0.00010 -0.00086 -0.95227 D80 1.12937 0.00000 -0.00100 0.00012 -0.00088 1.12849 D81 -3.07167 0.00000 -0.00108 0.00015 -0.00094 -3.07261 D82 -2.99230 0.00000 -0.00095 0.00010 -0.00085 -2.99315 D83 -0.91152 0.00000 -0.00099 0.00012 -0.00087 -0.91239 D84 1.17062 0.00000 -0.00107 0.00015 -0.00092 1.16970 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007928 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-2.730302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061592 0.071899 -0.006662 2 6 0 -0.013909 -0.009269 1.523223 3 6 0 1.412831 -0.081363 2.082363 4 6 0 2.198725 -1.268522 1.504276 5 6 0 2.167512 -1.280140 -0.007180 6 6 0 0.788847 -1.136997 -0.610801 7 1 0 0.225402 -2.048769 -0.381047 8 1 0 0.887329 -1.057975 -1.692859 9 8 0 3.164972 -1.375811 -0.677527 10 1 0 1.733032 -2.200622 1.846102 11 1 0 3.237549 -1.268097 1.832504 12 1 0 1.400683 -0.176908 3.168053 13 1 0 1.945528 0.846728 1.849224 14 6 0 -0.883830 1.115726 2.153308 15 6 0 -2.354686 0.895124 1.777169 16 1 0 -2.517268 0.941459 0.699665 17 1 0 -2.706528 -0.076176 2.134587 18 1 0 -2.978924 1.666218 2.234526 19 6 0 -0.784035 1.066819 3.683030 20 1 0 0.192067 1.399555 4.038956 21 1 0 -1.536074 1.722933 4.126842 22 1 0 -0.959101 0.054031 4.057762 23 6 0 -0.455434 2.507481 1.675222 24 1 0 -0.648992 2.644883 0.609939 25 1 0 -1.018158 3.273544 2.213959 26 1 0 0.606146 2.689957 1.856705 27 1 0 -0.509146 -0.957060 1.782407 28 1 0 -0.933278 0.144575 -0.447925 29 1 0 0.601660 0.980766 -0.290814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533896 0.000000 3 C 2.492661 1.534086 0.000000 4 C 2.940577 2.545943 1.536607 0.000000 5 C 2.502581 2.952261 2.524441 1.511822 0.000000 6 C 1.534703 2.543668 2.959198 2.545310 1.511809 7 H 2.159683 2.800550 3.368837 2.838526 2.121876 8 H 2.191282 3.500742 3.934745 3.462045 2.128319 9 O 3.489540 4.100734 3.516047 2.388599 1.205588 10 H 3.375026 2.821008 2.156295 1.096598 2.114406 11 H 3.907023 3.500326 2.190974 1.089445 2.128277 12 H 3.454545 2.175922 1.089954 2.143979 3.447789 13 H 2.755701 2.162961 1.095205 2.158096 2.831798 14 C 2.578540 1.555437 2.590888 3.950699 4.440560 15 C 3.114186 2.522231 3.903953 5.048701 5.325969 16 H 2.811681 2.801595 4.289952 5.269914 5.232810 17 H 3.502765 2.761964 4.119693 5.087287 5.458293 18 H 4.099941 3.479156 4.729133 5.996166 6.339722 19 C 3.913921 2.532948 2.950707 4.370085 5.276125 20 H 4.259896 2.890696 2.740736 4.191648 5.239691 21 H 4.729091 3.477979 4.016393 5.456682 6.310715 22 H 4.190666 2.705787 3.089756 4.270984 5.299007 23 C 3.004682 2.559703 3.218430 4.618656 4.904733 24 H 2.739594 2.877836 3.721769 4.921796 4.870251 25 H 4.043210 3.501784 4.145168 5.610913 5.984813 26 H 3.259280 2.789534 2.895147 4.281363 4.655492 27 H 2.141324 1.100339 2.133263 2.739877 3.235970 28 H 1.090762 2.180443 3.457980 3.951882 3.440780 29 H 1.094740 2.156344 2.723616 3.291239 2.764786 6 7 8 9 10 6 C 0.000000 7 H 1.096168 0.000000 8 H 1.089399 1.772193 0.000000 9 O 2.389028 3.030155 2.513877 0.000000 10 H 2.838866 2.693734 3.813804 3.016532 0.000000 11 H 3.461658 3.818677 4.242155 2.513389 1.770130 12 H 3.946626 4.181060 4.966716 4.397563 2.439965 13 H 3.365234 4.039412 4.158609 3.579272 3.054752 14 C 3.938643 4.203259 4.759724 5.533007 4.235624 15 C 4.440013 4.470040 5.134817 6.453626 5.128141 16 H 4.119187 4.199005 4.616620 6.289216 5.408516 17 H 4.569480 4.337714 5.341262 6.638640 4.930131 18 H 5.490902 5.559682 6.147641 7.448587 6.107853 19 C 5.076195 5.219442 6.017340 6.369894 4.515097 20 H 5.330149 5.606111 6.275073 6.227842 4.488258 21 H 6.002476 6.135927 6.890228 7.401621 5.593131 22 H 5.125364 5.052509 6.141295 6.440138 4.149998 23 C 4.478433 5.044919 5.085220 5.807127 5.194692 24 H 4.226134 4.876166 4.623237 5.689453 5.539049 25 H 5.540525 6.050415 6.136462 6.890266 6.137660 26 H 4.557142 5.254334 5.169667 5.431426 5.018740 27 H 2.728481 2.532178 3.746705 4.441370 2.564735 28 H 2.152829 2.481486 2.512090 4.377207 4.227496 29 H 2.149966 3.054144 2.490743 3.503365 3.995953 11 12 13 14 15 11 H 0.000000 12 H 2.519616 0.000000 13 H 2.478323 1.756131 0.000000 14 C 4.771928 2.814179 2.858338 0.000000 15 C 5.996306 4.145672 4.301090 1.534133 0.000000 16 H 6.267646 4.763824 4.609448 2.193528 1.090685 17 H 6.069925 4.236435 4.751296 2.177891 1.093143 18 H 6.885955 4.842473 5.007021 2.167731 1.092445 19 C 5.004939 2.566135 3.295725 1.533754 2.475627 20 H 4.610830 2.168976 2.859225 2.189470 3.443266 21 H 6.082575 3.626735 4.251686 2.165400 2.622280 22 H 4.930686 2.532488 3.734017 2.181699 2.802891 23 C 5.283735 3.588824 2.924551 1.532668 2.493441 24 H 5.649008 4.325231 3.391273 2.185282 2.708039 25 H 6.235628 4.320498 3.847844 2.162845 2.762965 26 H 4.753005 3.251128 2.278485 2.187740 3.463276 27 H 3.759918 2.485175 3.046891 2.138784 2.614695 28 H 4.959012 4.315787 3.749325 2.777047 2.744953 29 H 4.063715 3.733953 2.530555 2.863324 3.608859 16 17 18 19 20 16 H 0.000000 17 H 1.769293 0.000000 18 H 1.759034 1.766387 0.000000 19 C 3.452576 2.720311 2.697218 0.000000 20 H 4.324489 3.769119 3.658177 1.090950 0.000000 21 H 3.649518 2.928452 2.380314 1.092253 1.760332 22 H 3.806866 2.601742 3.162756 1.093989 1.770869 23 C 2.766821 3.457416 2.718188 2.492946 2.689609 24 H 2.529854 3.736599 3.004273 3.457227 3.743846 25 H 3.158962 3.752002 2.535454 2.661320 2.882203 26 H 3.761875 4.324641 3.747469 2.811165 2.568817 27 H 2.968039 2.393424 3.631226 2.789985 3.337266 28 H 2.112110 3.140464 3.700758 4.235280 4.793065 29 H 3.272660 4.236012 4.434836 4.209393 4.369216 21 22 23 24 25 21 H 0.000000 22 H 1.767174 0.000000 23 C 2.791726 3.456819 0.000000 24 H 3.742394 4.323907 1.091409 0.000000 25 H 2.516297 3.710575 1.092587 1.761924 0.000000 26 H 3.267685 3.773958 1.092331 1.769698 1.762546 27 H 3.705849 2.530218 3.466615 3.790546 4.282913 28 H 4.876788 4.506670 3.212384 2.729732 4.108926 29 H 4.963506 4.712210 2.704368 2.268209 3.762250 26 27 28 29 26 H 0.000000 27 H 3.814464 0.000000 28 H 3.762993 2.523463 0.000000 29 H 2.744666 3.047508 1.754974 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387174 -1.232042 0.119942 2 6 0 0.371514 0.010402 -0.363342 3 6 0 -0.382638 1.260585 0.107528 4 6 0 -1.837858 1.275314 -0.385708 5 6 0 -2.562477 -0.004553 -0.035748 6 6 0 -1.825945 -1.269824 -0.412812 7 1 0 -1.803972 -1.332140 -1.506986 8 1 0 -2.382414 -2.125237 -0.031497 9 8 0 -3.633304 -0.015053 0.518024 10 1 0 -1.839560 1.361213 -1.478934 11 1 0 -2.397651 2.116559 0.021515 12 1 0 0.106986 2.167109 -0.248114 13 1 0 -0.376319 1.302342 1.201918 14 6 0 1.877668 -0.003093 0.024857 15 6 0 2.597485 -1.107326 -0.760062 16 1 0 2.207113 -2.099492 -0.530252 17 1 0 2.503728 -0.943984 -1.836858 18 1 0 3.661724 -1.110540 -0.513443 19 6 0 2.531690 1.332994 -0.348678 20 1 0 2.204452 2.143814 0.303747 21 1 0 3.617250 1.255412 -0.256174 22 1 0 2.301854 1.609693 -1.381840 23 6 0 2.081243 -0.250016 1.523742 24 1 0 1.766435 -1.254172 1.813121 25 1 0 3.139996 -0.151338 1.774844 26 1 0 1.529933 0.470372 2.132252 27 1 0 0.341555 0.012006 -1.463271 28 1 0 0.125373 -2.148048 -0.176687 29 1 0 -0.421100 -1.227787 1.214148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2110846 0.6463361 0.5846623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7769709114 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.54D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000433 -0.000008 0.000011 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062484911 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000590 -0.000000468 -0.000001373 2 6 -0.000000883 0.000003923 0.000000813 3 6 0.000001260 0.000002833 -0.000003093 4 6 0.000013077 0.000006679 -0.000021507 5 6 -0.000024703 0.000010669 0.000011762 6 6 0.000011540 0.000012669 -0.000005787 7 1 0.000006120 0.000004389 -0.000007141 8 1 -0.000002073 0.000010262 -0.000004846 9 8 0.000015681 0.000019616 -0.000018552 10 1 0.000009349 0.000005288 -0.000009470 11 1 0.000005264 0.000009933 -0.000008795 12 1 0.000006318 -0.000000226 -0.000004295 13 1 -0.000000218 0.000005475 -0.000001040 14 6 -0.000003274 -0.000005593 0.000004595 15 6 -0.000000098 -0.000013898 0.000003316 16 1 -0.000005018 -0.000003186 0.000009095 17 1 0.000001895 -0.000012044 0.000004868 18 1 -0.000004558 -0.000013175 0.000009728 19 6 0.000001782 -0.000005230 0.000000328 20 1 -0.000001847 -0.000006729 0.000003636 21 1 -0.000000269 -0.000014927 0.000006304 22 1 0.000006829 -0.000013585 0.000000547 23 6 -0.000010882 -0.000002634 0.000008144 24 1 -0.000010537 -0.000001820 0.000009676 25 1 -0.000007811 -0.000005975 0.000009612 26 1 -0.000009143 0.000002655 0.000002805 27 1 0.000007225 -0.000004021 -0.000001005 28 1 -0.000001111 0.000002103 -0.000000483 29 1 -0.000004503 0.000007015 0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024703 RMS 0.000008228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015348 RMS 0.000002271 Search for a local minimum. Step number 14 out of a maximum of 174 All quantities 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 10 11 12 13 14 DE= 9.81D-08 DEPred=-2.73D-08 R=-3.59D+00 Trust test=-3.59D+00 RLast= 1.05D-02 DXMaxT set to 1.10D-01 ITU= -1 0 -1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00194 0.00288 0.00398 0.00484 Eigenvalues --- 0.00552 0.00628 0.01674 0.02177 0.03290 Eigenvalues --- 0.03775 0.04061 0.04420 0.04535 0.04897 Eigenvalues --- 0.04917 0.05189 0.05223 0.05322 0.05392 Eigenvalues --- 0.05479 0.05607 0.05623 0.05638 0.05771 Eigenvalues --- 0.05862 0.06211 0.06488 0.07752 0.08295 Eigenvalues --- 0.08395 0.08916 0.09174 0.09250 0.10003 Eigenvalues --- 0.12472 0.14045 0.15030 0.15176 0.15935 Eigenvalues --- 0.15980 0.16005 0.16015 0.16032 0.16078 Eigenvalues --- 0.16126 0.16348 0.16465 0.17553 0.22323 Eigenvalues --- 0.22543 0.24998 0.27092 0.27980 0.28597 Eigenvalues --- 0.28761 0.29449 0.29954 0.30505 0.30950 Eigenvalues --- 0.31440 0.33208 0.33446 0.33970 0.34077 Eigenvalues --- 0.34140 0.34193 0.34222 0.34267 0.34333 Eigenvalues --- 0.34382 0.34490 0.34575 0.34591 0.34600 Eigenvalues --- 0.34620 0.34976 0.35542 0.35754 0.36389 Eigenvalues --- 0.95961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.95484598D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06236 0.16065 -0.29184 0.11661 -0.04778 Iteration 1 RMS(Cart)= 0.00072577 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89864 0.00000 -0.00001 0.00001 0.00000 2.89865 R2 2.90017 0.00000 -0.00001 0.00000 -0.00002 2.90015 R3 2.06124 0.00000 0.00001 0.00000 0.00001 2.06125 R4 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R5 2.89900 0.00000 0.00000 0.00000 0.00001 2.89901 R6 2.93935 0.00000 0.00001 0.00001 0.00002 2.93937 R7 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 R8 2.90377 0.00000 0.00000 0.00001 0.00002 2.90378 R9 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R10 2.06964 0.00000 0.00000 0.00000 0.00001 2.06964 R11 2.85693 -0.00001 0.00001 -0.00004 -0.00003 2.85690 R12 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R13 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 R14 2.85691 -0.00001 0.00001 -0.00003 -0.00003 2.85688 R15 2.27823 0.00002 0.00000 0.00002 0.00002 2.27826 R16 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R17 2.05867 0.00000 0.00000 0.00000 0.00000 2.05867 R18 2.89909 0.00000 -0.00002 0.00001 -0.00001 2.89908 R19 2.89838 0.00000 0.00000 -0.00002 -0.00002 2.89836 R20 2.89632 0.00000 0.00000 -0.00001 -0.00001 2.89632 R21 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R22 2.06574 0.00000 0.00000 0.00000 -0.00001 2.06574 R23 2.06442 0.00000 0.00001 0.00000 0.00001 2.06443 R24 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06734 0.00000 0.00001 0.00000 0.00001 2.06734 R27 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R28 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R29 2.06421 0.00000 0.00000 0.00001 0.00001 2.06422 A1 1.95440 0.00000 0.00000 0.00001 0.00002 1.95442 A2 1.94134 0.00000 0.00002 0.00002 0.00004 1.94137 A3 1.90403 0.00000 -0.00003 -0.00001 -0.00004 1.90398 A4 1.90228 0.00000 0.00004 0.00000 0.00004 1.90233 A5 1.89443 0.00000 -0.00002 -0.00001 -0.00003 1.89440 A6 1.86465 0.00000 -0.00002 -0.00001 -0.00002 1.86462 A7 1.89677 0.00000 -0.00001 -0.00001 -0.00002 1.89675 A8 1.97500 0.00000 -0.00005 0.00001 -0.00005 1.97495 A9 1.87829 0.00000 0.00003 0.00001 0.00004 1.87833 A10 1.98940 0.00000 0.00003 0.00001 0.00004 1.98944 A11 1.86738 0.00000 -0.00002 -0.00002 -0.00004 1.86734 A12 1.85028 0.00000 0.00002 0.00001 0.00003 1.85031 A13 1.95503 0.00000 0.00000 -0.00001 -0.00001 1.95502 A14 1.93564 0.00000 0.00000 0.00001 0.00001 1.93565 A15 1.91234 0.00000 0.00001 0.00001 0.00002 1.91236 A16 1.88885 0.00000 -0.00002 0.00000 -0.00003 1.88882 A17 1.90271 0.00000 0.00002 0.00001 0.00002 1.90273 A18 1.86685 0.00000 -0.00001 -0.00001 -0.00001 1.86683 A19 1.95142 0.00000 0.00003 -0.00003 0.00000 1.95141 A20 1.89887 0.00000 -0.00002 -0.00001 -0.00002 1.89885 A21 1.95415 0.00000 -0.00001 0.00000 0.00000 1.95415 A22 1.87165 0.00000 -0.00002 0.00002 0.00000 1.87166 A23 1.89747 0.00000 0.00001 0.00002 0.00003 1.89750 A24 1.88742 0.00000 0.00000 0.00000 0.00000 1.88742 A25 2.00124 0.00001 -0.00002 0.00001 0.00000 2.00124 A26 2.14055 0.00000 0.00001 -0.00001 0.00000 2.14055 A27 2.14124 0.00000 0.00001 0.00000 0.00000 2.14124 A28 1.92789 0.00000 -0.00006 -0.00003 -0.00010 1.92779 A29 1.90616 0.00000 0.00003 0.00000 0.00003 1.90619 A30 1.95703 0.00000 0.00000 0.00001 0.00001 1.95703 A31 1.88210 0.00000 0.00002 0.00001 0.00003 1.88214 A32 1.89759 0.00000 0.00000 0.00002 0.00002 1.89761 A33 1.89124 0.00000 0.00001 0.00000 0.00001 1.89125 A34 1.91016 0.00000 -0.00004 0.00002 -0.00001 1.91015 A35 1.92257 0.00000 0.00005 -0.00001 0.00004 1.92262 A36 1.95421 0.00000 -0.00002 -0.00002 -0.00004 1.95417 A37 1.87793 0.00000 -0.00002 0.00000 -0.00002 1.87791 A38 1.89872 0.00000 0.00001 0.00001 0.00002 1.89874 A39 1.89851 0.00000 0.00002 -0.00001 0.00001 1.89852 A40 1.95954 0.00000 0.00001 0.00001 0.00002 1.95956 A41 1.93498 0.00000 -0.00002 0.00000 -0.00002 1.93497 A42 1.92165 0.00000 0.00001 0.00000 0.00001 1.92166 A43 1.88892 0.00000 -0.00001 0.00001 0.00000 1.88892 A44 1.87385 0.00000 0.00002 -0.00001 0.00001 1.87385 A45 1.88217 0.00000 0.00000 -0.00001 -0.00001 1.88216 A46 1.95399 0.00000 -0.00001 0.00000 -0.00001 1.95398 A47 1.91910 0.00000 -0.00001 0.00000 -0.00001 1.91909 A48 1.93986 0.00000 0.00001 -0.00002 -0.00001 1.93986 A49 1.87576 0.00000 0.00002 0.00001 0.00003 1.87579 A50 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A51 1.88257 0.00000 0.00000 0.00001 0.00001 1.88258 A52 1.94896 0.00000 -0.00001 -0.00004 -0.00006 1.94890 A53 1.91656 0.00000 0.00001 0.00002 0.00003 1.91659 A54 1.95143 0.00000 0.00000 0.00002 0.00002 1.95145 A55 1.87724 0.00000 0.00001 0.00001 0.00003 1.87727 A56 1.88966 0.00000 -0.00001 -0.00001 -0.00003 1.88963 A57 1.87705 0.00000 0.00001 0.00000 0.00001 1.87706 D1 1.02755 0.00000 0.00007 -0.00001 0.00006 1.02760 D2 -3.02716 0.00000 0.00006 -0.00001 0.00005 -3.02710 D3 -0.98888 0.00000 0.00007 0.00002 0.00009 -0.98879 D4 -3.12235 0.00000 0.00014 0.00001 0.00015 -3.12219 D5 -0.89386 0.00000 0.00013 0.00002 0.00015 -0.89371 D6 1.14441 0.00000 0.00014 0.00004 0.00018 1.14460 D7 -1.06985 0.00000 0.00011 0.00001 0.00012 -1.06974 D8 1.15863 0.00000 0.00010 0.00001 0.00011 1.15874 D9 -3.08628 0.00000 0.00011 0.00004 0.00015 -3.08613 D10 -0.97275 0.00000 -0.00013 -0.00001 -0.00014 -0.97289 D11 1.09443 0.00000 -0.00013 -0.00001 -0.00014 1.09428 D12 -3.09225 0.00000 -0.00009 -0.00001 -0.00011 -3.09236 D13 -3.12818 0.00000 -0.00019 -0.00004 -0.00023 -3.12841 D14 -1.06101 0.00000 -0.00018 -0.00005 -0.00023 -1.06124 D15 1.03550 0.00000 -0.00015 -0.00004 -0.00019 1.03531 D16 1.13024 0.00000 -0.00018 -0.00003 -0.00021 1.13003 D17 -3.08577 0.00000 -0.00018 -0.00003 -0.00021 -3.08598 D18 -0.98926 0.00000 -0.00014 -0.00003 -0.00017 -0.98944 D19 -0.99318 0.00000 0.00007 0.00000 0.00007 -0.99311 D20 -3.10558 0.00000 0.00010 0.00001 0.00010 -3.10547 D21 1.12067 0.00000 0.00010 0.00001 0.00011 1.12078 D22 3.06973 0.00000 0.00012 0.00000 0.00012 3.06985 D23 0.95734 0.00000 0.00015 0.00000 0.00016 0.95749 D24 -1.09960 0.00000 0.00015 0.00000 0.00016 -1.09945 D25 1.03030 0.00000 0.00009 -0.00001 0.00009 1.03038 D26 -1.08210 0.00000 0.00012 0.00000 0.00012 -1.08197 D27 -3.13904 0.00000 0.00013 0.00000 0.00012 -3.13891 D28 1.19194 0.00000 0.00089 0.00009 0.00098 1.19292 D29 -3.02990 0.00000 0.00087 0.00010 0.00097 -3.02893 D30 -0.91485 0.00000 0.00092 0.00007 0.00099 -0.91386 D31 -2.91208 0.00000 0.00086 0.00009 0.00094 -2.91114 D32 -0.85074 0.00000 0.00084 0.00009 0.00094 -0.84981 D33 1.26431 0.00000 0.00089 0.00006 0.00096 1.26526 D34 -0.86277 0.00000 0.00087 0.00007 0.00094 -0.86183 D35 1.19858 0.00000 0.00085 0.00008 0.00093 1.19951 D36 -2.96956 0.00000 0.00090 0.00005 0.00095 -2.96861 D37 0.91849 0.00000 -0.00008 0.00005 -0.00003 0.91847 D38 -1.14541 0.00000 -0.00007 0.00005 -0.00002 -1.14542 D39 3.05269 0.00000 -0.00005 0.00005 0.00000 3.05269 D40 3.05771 0.00000 -0.00010 0.00005 -0.00005 3.05767 D41 0.99381 0.00000 -0.00009 0.00005 -0.00003 0.99378 D42 -1.09128 0.00000 -0.00007 0.00005 -0.00002 -1.09129 D43 -1.20091 0.00000 -0.00011 0.00004 -0.00007 -1.20098 D44 3.01837 0.00000 -0.00010 0.00004 -0.00005 3.01832 D45 0.93328 0.00000 -0.00008 0.00004 -0.00004 0.93325 D46 -0.86954 0.00000 -0.00001 -0.00009 -0.00010 -0.86965 D47 2.25356 0.00000 -0.00003 -0.00017 -0.00019 2.25337 D48 1.21052 0.00000 -0.00002 -0.00011 -0.00013 1.21039 D49 -1.94956 0.00000 -0.00004 -0.00018 -0.00022 -1.94978 D50 -3.03586 0.00000 -0.00003 -0.00009 -0.00011 -3.03597 D51 0.08725 0.00000 -0.00005 -0.00016 -0.00021 0.08704 D52 0.89035 0.00000 0.00009 0.00007 0.00016 0.89051 D53 -1.19145 0.00000 0.00008 0.00008 0.00016 -1.19130 D54 3.04469 0.00000 0.00005 0.00007 0.00012 3.04481 D55 -2.23275 0.00000 0.00011 0.00014 0.00025 -2.23250 D56 1.96863 0.00000 0.00010 0.00015 0.00025 1.96888 D57 -0.07841 0.00000 0.00007 0.00014 0.00021 -0.07820 D58 -1.07872 0.00000 0.00069 0.00010 0.00080 -1.07792 D59 1.03641 0.00000 0.00068 0.00012 0.00080 1.03721 D60 3.11776 0.00000 0.00066 0.00011 0.00077 3.11853 D61 3.11547 0.00000 0.00067 0.00010 0.00077 3.11623 D62 -1.05258 0.00000 0.00065 0.00012 0.00077 -1.05181 D63 1.02876 0.00000 0.00064 0.00011 0.00074 1.02951 D64 1.06149 0.00000 0.00065 0.00011 0.00075 1.06225 D65 -3.10655 0.00000 0.00063 0.00013 0.00076 -3.10580 D66 -1.02521 0.00000 0.00062 0.00011 0.00073 -1.02448 D67 1.24766 0.00000 0.00019 -0.00006 0.00013 1.24779 D68 -2.95172 0.00000 0.00019 -0.00004 0.00015 -2.95157 D69 -0.86843 0.00000 0.00019 -0.00004 0.00015 -0.86828 D70 -2.95444 0.00000 0.00016 -0.00003 0.00012 -2.95431 D71 -0.87063 0.00000 0.00016 -0.00002 0.00015 -0.87049 D72 1.21266 0.00000 0.00016 -0.00002 0.00014 1.21280 D73 -0.90033 0.00000 0.00017 -0.00003 0.00014 -0.90019 D74 1.18347 0.00000 0.00017 -0.00001 0.00016 1.18364 D75 -3.01642 0.00000 0.00017 -0.00001 0.00016 -3.01626 D76 1.16115 0.00000 0.00048 0.00013 0.00061 1.16176 D77 -3.04128 0.00000 0.00049 0.00013 0.00062 -3.04065 D78 -0.95919 0.00000 0.00051 0.00016 0.00067 -0.95852 D79 -0.95227 0.00000 0.00053 0.00010 0.00064 -0.95163 D80 1.12849 0.00000 0.00055 0.00010 0.00065 1.12914 D81 -3.07261 0.00000 0.00056 0.00014 0.00070 -3.07191 D82 -2.99315 0.00000 0.00054 0.00011 0.00065 -2.99250 D83 -0.91239 0.00000 0.00055 0.00011 0.00066 -0.91173 D84 1.16970 0.00000 0.00057 0.00014 0.00071 1.17041 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003121 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-7.843100D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062030 0.072358 -0.006685 2 6 0 -0.013989 -0.009303 1.523150 3 6 0 1.412566 -0.081894 2.082703 4 6 0 2.198406 -1.268985 1.504378 5 6 0 2.167616 -1.280012 -0.007073 6 6 0 0.789141 -1.136520 -0.611014 7 1 0 0.225475 -2.048253 -0.381651 8 1 0 0.887898 -1.057203 -1.693025 9 8 0 3.165274 -1.375414 -0.677185 10 1 0 1.732416 -2.201116 1.845717 11 1 0 3.237129 -1.268893 1.832926 12 1 0 1.400070 -0.177904 3.168347 13 1 0 1.945523 0.846197 1.850140 14 6 0 -0.883888 1.115709 2.153262 15 6 0 -2.354830 0.894737 1.777690 16 1 0 -2.517683 0.939968 0.700179 17 1 0 -2.706579 -0.076194 2.136190 18 1 0 -2.978967 1.666290 2.234423 19 6 0 -0.783594 1.067252 3.682958 20 1 0 0.192527 1.400383 4.038469 21 1 0 -1.535706 1.723247 4.126819 22 1 0 -0.958220 0.054506 4.058016 23 6 0 -0.455876 2.507389 1.674625 24 1 0 -0.650425 2.644619 0.609500 25 1 0 -1.018053 3.273555 2.213782 26 1 0 0.605895 2.689840 1.855053 27 1 0 -0.509483 -0.957078 1.781903 28 1 0 -0.932660 0.145554 -0.448279 29 1 0 0.602499 0.981153 -0.290310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533898 0.000000 3 C 2.492647 1.534089 0.000000 4 C 2.940512 2.545946 1.536616 0.000000 5 C 2.502478 2.952234 2.524432 1.511805 0.000000 6 C 1.534695 2.543678 2.959225 2.545281 1.511796 7 H 2.159700 2.800523 3.368797 2.838454 2.121889 8 H 2.191280 3.500754 3.934797 3.462032 2.128322 9 O 3.489375 4.100665 3.515987 2.388594 1.205601 10 H 3.374947 2.820997 2.156286 1.096598 2.114395 11 H 3.906965 3.500328 2.190978 1.089445 2.128281 12 H 3.454535 2.175928 1.089952 2.143966 3.447762 13 H 2.755753 2.162982 1.095209 2.158123 2.831843 14 C 2.578510 1.555447 2.590933 3.950740 4.440518 15 C 3.114726 2.522224 3.903859 5.048598 5.326108 16 H 2.811997 2.801228 4.289806 5.269507 5.232642 17 H 3.504166 2.762305 4.119496 5.087318 5.458986 18 H 4.100104 3.479169 4.729136 5.996165 6.339741 19 C 3.913868 2.532988 2.950334 4.369958 5.275947 20 H 4.259573 2.890795 2.740559 4.191741 5.239457 21 H 4.729065 3.477994 4.016124 5.456578 6.310565 22 H 4.190826 2.705769 3.088865 4.270477 5.298749 23 C 3.004065 2.559677 3.219004 4.619003 4.904613 24 H 2.739308 2.878039 3.722920 4.922696 4.870755 25 H 4.042860 3.501752 4.145374 5.611018 5.984618 26 H 3.257771 2.789227 2.895696 4.281513 4.654698 27 H 2.141358 1.100339 2.133237 2.739884 3.235982 28 H 1.090766 2.180475 3.457989 3.951880 3.440728 29 H 1.094741 2.156316 2.723503 3.291040 2.764540 6 7 8 9 10 6 C 0.000000 7 H 1.096168 0.000000 8 H 1.089399 1.772198 0.000000 9 O 2.389028 3.030259 2.513887 0.000000 10 H 2.838778 2.693586 3.813718 3.016605 0.000000 11 H 3.461649 3.818614 4.242173 2.513398 1.770131 12 H 3.946612 4.180952 4.966732 4.397510 2.439916 13 H 3.365363 4.039468 4.158789 3.579207 3.054759 14 C 3.938627 4.203227 4.759695 5.532887 4.235676 15 C 4.440323 4.470113 5.135291 6.453801 5.127817 16 H 4.118995 4.198183 4.616720 6.289207 5.407588 17 H 4.570720 4.338833 5.342801 6.639405 4.929943 18 H 5.490983 5.559687 6.147756 7.448565 6.107786 19 C 5.076249 5.219735 6.017340 6.369539 4.515306 20 H 5.330059 5.606393 6.274815 6.227333 4.488899 21 H 6.002520 6.136145 6.890236 7.401309 5.593270 22 H 5.125588 5.053055 6.141540 6.439720 4.149893 23 C 4.477978 5.044440 5.084595 5.806884 5.194989 24 H 4.225994 4.875718 4.622938 5.689973 5.539613 25 H 5.540233 6.050146 6.136062 6.889908 6.137798 26 H 4.555886 5.253293 5.168048 5.430373 5.019022 27 H 2.728493 2.532151 3.746708 4.441391 2.564725 28 H 2.152857 2.481633 2.512060 4.377077 4.227518 29 H 2.149936 3.054143 2.490775 3.502984 3.995768 11 12 13 14 15 11 H 0.000000 12 H 2.519601 0.000000 13 H 2.478336 1.756124 0.000000 14 C 4.771972 2.814302 2.858336 0.000000 15 C 5.996194 4.145329 4.301237 1.534129 0.000000 16 H 6.267380 4.763431 4.609926 2.193541 1.090687 17 H 6.069774 4.235594 4.751282 2.177871 1.093140 18 H 6.885953 4.842440 5.007078 2.167737 1.092450 19 C 5.004638 2.565858 3.294869 1.533746 2.475598 20 H 4.610755 2.169393 2.858129 2.189456 3.443229 21 H 6.082336 3.626545 4.251052 2.165387 2.622174 22 H 4.929843 2.531216 3.732722 2.181689 2.802926 23 C 5.284283 3.589782 2.925249 1.532664 2.493450 24 H 5.650259 4.326530 3.393001 2.185239 2.707721 25 H 6.235820 4.321005 3.847997 2.162860 2.763318 26 H 4.753467 3.252601 2.278958 2.187754 3.463274 27 H 3.759911 2.485102 3.046886 2.138815 2.614295 28 H 4.959002 4.315812 3.749343 2.776976 2.745684 29 H 4.063510 3.733877 2.530504 2.863301 3.609693 16 17 18 19 20 16 H 0.000000 17 H 1.769292 0.000000 18 H 1.759043 1.766380 0.000000 19 C 3.452569 2.719895 2.697547 0.000000 20 H 4.324512 3.768787 3.658368 1.090952 0.000000 21 H 3.649612 2.927719 2.380631 1.092253 1.760351 22 H 3.806710 2.601395 3.163346 1.093992 1.770871 23 C 2.767201 3.457398 2.717868 2.492948 2.689544 24 H 2.529963 3.736492 3.003266 3.457161 3.743864 25 H 3.159986 3.752060 2.535529 2.661056 2.881624 26 H 3.761984 4.324634 3.747373 2.811530 2.569217 27 H 2.966779 2.393471 3.631141 2.790530 3.338043 28 H 2.112427 3.142521 3.700933 4.235430 4.792865 29 H 3.273882 4.237437 4.435153 4.208981 4.368313 21 22 23 24 25 21 H 0.000000 22 H 1.767180 0.000000 23 C 2.791803 3.456810 0.000000 24 H 3.742216 4.323851 1.091408 0.000000 25 H 2.516174 3.710398 1.092586 1.761939 0.000000 26 H 3.268283 3.774186 1.092337 1.769685 1.762559 27 H 3.706199 2.530881 3.466542 3.790332 4.282922 28 H 4.876916 4.507287 3.211278 2.728348 4.108315 29 H 4.963230 4.711948 2.703797 2.268611 3.761883 26 27 28 29 26 H 0.000000 27 H 3.814371 0.000000 28 H 3.761101 2.523606 0.000000 29 H 2.742664 3.047508 1.754963 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387200 -1.231966 0.119879 2 6 0 0.371517 0.010465 -0.363397 3 6 0 -0.382658 1.260645 0.107453 4 6 0 -1.837898 1.275308 -0.385750 5 6 0 -2.562443 -0.004575 -0.035766 6 6 0 -1.825928 -1.269799 -0.412964 7 1 0 -1.803918 -1.332016 -1.507144 8 1 0 -2.382380 -2.125262 -0.031736 9 8 0 -3.633175 -0.015121 0.518214 10 1 0 -1.839604 1.361187 -1.478980 11 1 0 -2.397706 2.116550 0.021458 12 1 0 0.106906 2.167173 -0.248259 13 1 0 -0.376289 1.302478 1.201844 14 6 0 1.877661 -0.003108 0.024881 15 6 0 2.597716 -1.106459 -0.761050 16 1 0 2.206991 -2.098850 -0.532816 17 1 0 2.504659 -0.941649 -1.837681 18 1 0 3.661811 -1.110231 -0.513794 19 6 0 2.531504 1.333426 -0.347331 20 1 0 2.204186 2.143543 0.305929 21 1 0 3.617078 1.255866 -0.254965 22 1 0 2.301577 1.611139 -1.380204 23 6 0 2.081137 -0.251435 1.523545 24 1 0 1.767046 -1.256150 1.811756 25 1 0 3.139754 -0.152181 1.774985 26 1 0 1.529098 0.467842 2.132719 27 1 0 0.341584 0.012117 -1.463328 28 1 0 0.125398 -2.148005 -0.176578 29 1 0 -0.421234 -1.227597 1.214083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2110607 0.6463473 0.5846766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7796501184 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.54D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000008 -0.000014 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -467.062484951 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002449 0.000003500 -0.000001325 2 6 -0.000000859 0.000000667 0.000000532 3 6 0.000002520 0.000005017 -0.000001980 4 6 0.000010258 0.000006776 -0.000014943 5 6 -0.000002428 0.000010437 -0.000003655 6 6 0.000007500 0.000007874 -0.000006798 7 1 0.000005080 0.000005783 -0.000006912 8 1 -0.000001067 0.000011338 -0.000004261 9 8 0.000001466 0.000019114 -0.000009493 10 1 0.000009779 0.000005580 -0.000009178 11 1 0.000005443 0.000010790 -0.000010034 12 1 0.000005343 0.000000511 -0.000004002 13 1 -0.000001298 0.000005372 -0.000001739 14 6 -0.000002163 -0.000005964 0.000004802 15 6 -0.000000909 -0.000011419 0.000005591 16 1 -0.000003647 -0.000007296 0.000006369 17 1 0.000002878 -0.000011802 0.000003915 18 1 -0.000003476 -0.000013595 0.000009224 19 6 0.000000874 -0.000010128 0.000003940 20 1 0.000000145 -0.000006719 0.000003014 21 1 0.000000186 -0.000013706 0.000006554 22 1 0.000005802 -0.000010704 0.000001358 23 6 -0.000008460 -0.000001610 0.000007192 24 1 -0.000009901 -0.000000572 0.000007170 25 1 -0.000009074 -0.000006630 0.000009421 26 1 -0.000008808 0.000001080 0.000005291 27 1 0.000005834 -0.000003057 -0.000002592 28 1 -0.000002657 0.000002075 0.000001634 29 1 -0.000005912 0.000007285 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019114 RMS 0.000006827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004747 RMS 0.000000716 Search for a local minimum. Step number 15 out of a maximum of 174 All quantities 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 10 11 12 13 14 15 DE= -3.99D-08 DEPred=-7.84D-09 R= 5.09D+00 Trust test= 5.09D+00 RLast= 4.32D-03 DXMaxT set to 1.10D-01 ITU= 0 -1 0 -1 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00176 0.00330 0.00396 0.00522 Eigenvalues --- 0.00575 0.00631 0.01701 0.02162 0.03326 Eigenvalues --- 0.03768 0.04061 0.04408 0.04525 0.04878 Eigenvalues --- 0.04909 0.05227 0.05245 0.05340 0.05386 Eigenvalues --- 0.05480 0.05608 0.05624 0.05634 0.05774 Eigenvalues --- 0.05864 0.06238 0.06503 0.07804 0.08296 Eigenvalues --- 0.08386 0.09034 0.09202 0.09359 0.10001 Eigenvalues --- 0.12464 0.14099 0.15044 0.15324 0.15941 Eigenvalues --- 0.15955 0.15989 0.16007 0.16016 0.16088 Eigenvalues --- 0.16141 0.16214 0.16494 0.17579 0.21974 Eigenvalues --- 0.22326 0.24988 0.26285 0.27454 0.28677 Eigenvalues --- 0.28832 0.29343 0.29752 0.30175 0.30495 Eigenvalues --- 0.30950 0.33301 0.33446 0.33972 0.34075 Eigenvalues --- 0.34143 0.34211 0.34226 0.34301 0.34337 Eigenvalues --- 0.34375 0.34496 0.34586 0.34602 0.34617 Eigenvalues --- 0.34635 0.35027 0.35298 0.35621 0.36693 Eigenvalues --- 1.01733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.77552298D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08115 -0.05909 -0.06930 0.04895 -0.00171 Iteration 1 RMS(Cart)= 0.00011288 RMS(Int)= 0.00000001 Iteration 2 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 2.89865 0.00000 0.00000 0.00000 0.00000 2.89865 R2 2.90015 0.00000 0.00000 0.00000 0.00000 2.90016 R3 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R4 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R5 2.89901 0.00000 0.00000 0.00000 0.00000 2.89901 R6 2.93937 0.00000 0.00000 0.00000 -0.00001 2.93936 R7 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 R8 2.90378 0.00000 0.00000 0.00001 0.00001 2.90379 R9 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R10 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R11 2.85690 0.00000 -0.00001 -0.00001 -0.00002 2.85688 R12 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R13 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 R14 2.85688 0.00000 -0.00001 -0.00001 -0.00002 2.85686 R15 2.27826 0.00000 0.00000 0.00000 0.00000 2.27826 R16 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R17 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 R18 2.89908 0.00000 0.00000 0.00000 0.00000 2.89908 R19 2.89836 0.00000 0.00000 0.00000 0.00000 2.89836 R20 2.89632 0.00000 0.00000 0.00000 0.00000 2.89632 R21 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R22 2.06574 0.00000 0.00000 0.00000 0.00000 2.06573 R23 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R24 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R27 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R28 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R29 2.06422 0.00000 0.00000 0.00000 0.00000 2.06422 A1 1.95442 0.00000 0.00000 0.00000 0.00000 1.95442 A2 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A3 1.90398 0.00000 0.00000 0.00000 0.00000 1.90398 A4 1.90233 0.00000 -0.00001 0.00000 0.00000 1.90232 A5 1.89440 0.00000 0.00000 0.00000 0.00000 1.89440 A6 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A7 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A8 1.97495 0.00000 0.00001 0.00000 0.00001 1.97496 A9 1.87833 0.00000 0.00000 -0.00001 -0.00001 1.87832 A10 1.98944 0.00000 0.00000 0.00001 0.00000 1.98945 A11 1.86734 0.00000 0.00000 0.00000 0.00000 1.86733 A12 1.85031 0.00000 0.00000 0.00000 0.00000 1.85030 A13 1.95502 0.00000 0.00000 -0.00001 -0.00001 1.95501 A14 1.93565 0.00000 0.00000 0.00000 0.00001 1.93565 A15 1.91236 0.00000 0.00000 0.00000 0.00000 1.91237 A16 1.88882 0.00000 0.00000 0.00000 0.00000 1.88882 A17 1.90273 0.00000 0.00000 0.00000 -0.00001 1.90272 A18 1.86683 0.00000 0.00000 0.00000 0.00000 1.86683 A19 1.95141 0.00000 0.00000 -0.00002 -0.00002 1.95140 A20 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A21 1.95415 0.00000 0.00000 0.00000 0.00000 1.95415 A22 1.87166 0.00000 0.00000 0.00002 0.00002 1.87167 A23 1.89750 0.00000 0.00000 0.00001 0.00001 1.89751 A24 1.88742 0.00000 0.00000 0.00000 0.00000 1.88742 A25 2.00124 0.00000 0.00001 0.00000 0.00001 2.00125 A26 2.14055 0.00000 0.00000 0.00000 -0.00001 2.14055 A27 2.14124 0.00000 0.00000 0.00000 -0.00001 2.14123 A28 1.92779 0.00000 0.00001 -0.00001 0.00000 1.92779 A29 1.90619 0.00000 0.00000 0.00000 0.00000 1.90619 A30 1.95703 0.00000 0.00000 0.00000 0.00000 1.95703 A31 1.88214 0.00000 -0.00001 0.00001 0.00000 1.88214 A32 1.89761 0.00000 0.00000 0.00000 0.00001 1.89762 A33 1.89125 0.00000 -0.00001 0.00000 0.00000 1.89124 A34 1.91015 0.00000 0.00001 -0.00001 0.00000 1.91014 A35 1.92262 0.00000 -0.00001 0.00000 -0.00001 1.92261 A36 1.95417 0.00000 0.00000 0.00001 0.00000 1.95418 A37 1.87791 0.00000 0.00000 0.00000 0.00000 1.87792 A38 1.89874 0.00000 0.00000 0.00000 -0.00001 1.89873 A39 1.89852 0.00000 0.00000 0.00001 0.00001 1.89853 A40 1.95956 0.00000 0.00000 0.00000 0.00000 1.95955 A41 1.93497 0.00000 0.00001 0.00000 0.00001 1.93497 A42 1.92166 0.00000 0.00000 0.00000 -0.00001 1.92165 A43 1.88892 0.00000 0.00000 0.00000 0.00001 1.88892 A44 1.87385 0.00000 -0.00001 0.00000 -0.00001 1.87384 A45 1.88216 0.00000 0.00000 0.00000 0.00000 1.88216 A46 1.95398 0.00000 0.00000 0.00000 0.00000 1.95398 A47 1.91909 0.00000 0.00000 0.00000 0.00000 1.91909 A48 1.93986 0.00000 0.00000 0.00000 0.00000 1.93986 A49 1.87579 0.00000 0.00000 0.00000 -0.00001 1.87579 A50 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A51 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A52 1.94890 0.00000 0.00000 0.00001 0.00000 1.94891 A53 1.91659 0.00000 0.00000 0.00000 0.00000 1.91659 A54 1.95145 0.00000 0.00000 0.00000 0.00000 1.95145 A55 1.87727 0.00000 0.00000 0.00000 0.00000 1.87726 A56 1.88963 0.00000 0.00000 0.00000 0.00000 1.88963 A57 1.87706 0.00000 0.00000 0.00000 0.00000 1.87706 D1 1.02760 0.00000 -0.00001 -0.00001 -0.00002 1.02759 D2 -3.02710 0.00000 -0.00001 0.00000 0.00000 -3.02711 D3 -0.98879 0.00000 -0.00001 0.00000 -0.00001 -0.98880 D4 -3.12219 0.00000 -0.00001 -0.00001 -0.00002 -3.12222 D5 -0.89371 0.00000 -0.00001 0.00000 -0.00001 -0.89373 D6 1.14460 0.00000 -0.00001 -0.00001 -0.00002 1.14458 D7 -1.06974 0.00000 -0.00001 -0.00001 -0.00002 -1.06976 D8 1.15874 0.00000 -0.00001 0.00000 -0.00001 1.15873 D9 -3.08613 0.00000 -0.00001 -0.00001 -0.00002 -3.08614 D10 -0.97289 0.00000 0.00002 0.00000 0.00003 -0.97287 D11 1.09428 0.00000 0.00002 0.00001 0.00003 1.09431 D12 -3.09236 0.00000 0.00001 0.00001 0.00002 -3.09234 D13 -3.12841 0.00000 0.00003 0.00001 0.00003 -3.12838 D14 -1.06124 0.00000 0.00002 0.00001 0.00003 -1.06120 D15 1.03531 0.00000 0.00002 0.00001 0.00002 1.03533 D16 1.13003 0.00000 0.00003 0.00001 0.00003 1.13006 D17 -3.08598 0.00000 0.00002 0.00001 0.00003 -3.08595 D18 -0.98944 0.00000 0.00002 0.00001 0.00002 -0.98941 D19 -0.99311 0.00000 -0.00001 0.00000 -0.00001 -0.99313 D20 -3.10547 0.00000 -0.00002 0.00000 -0.00002 -3.10549 D21 1.12078 0.00000 -0.00002 -0.00001 -0.00003 1.12075 D22 3.06985 0.00000 -0.00002 -0.00001 -0.00003 3.06982 D23 0.95749 0.00000 -0.00002 -0.00001 -0.00004 0.95746 D24 -1.09945 0.00000 -0.00002 -0.00002 -0.00004 -1.09949 D25 1.03038 0.00000 -0.00002 -0.00001 -0.00003 1.03036 D26 -1.08197 0.00000 -0.00002 -0.00001 -0.00003 -1.08200 D27 -3.13891 0.00000 -0.00002 -0.00002 -0.00004 -3.13895 D28 1.19292 0.00000 -0.00011 -0.00005 -0.00016 1.19277 D29 -3.02893 0.00000 -0.00011 -0.00005 -0.00016 -3.02909 D30 -0.91386 0.00000 -0.00011 -0.00004 -0.00015 -0.91401 D31 -2.91114 0.00000 -0.00011 -0.00004 -0.00015 -2.91128 D32 -0.84981 0.00000 -0.00011 -0.00004 -0.00015 -0.84995 D33 1.26526 0.00000 -0.00011 -0.00003 -0.00014 1.26513 D34 -0.86183 0.00000 -0.00011 -0.00004 -0.00015 -0.86198 D35 1.19951 0.00000 -0.00011 -0.00005 -0.00015 1.19935 D36 -2.96861 0.00000 -0.00011 -0.00003 -0.00014 -2.96875 D37 0.91847 0.00000 0.00001 0.00002 0.00003 0.91850 D38 -1.14542 0.00000 0.00001 0.00002 0.00003 -1.14540 D39 3.05269 0.00000 0.00001 0.00002 0.00003 3.05272 D40 3.05767 0.00000 0.00002 0.00002 0.00004 3.05771 D41 0.99378 0.00000 0.00001 0.00002 0.00003 0.99381 D42 -1.09129 0.00000 0.00002 0.00002 0.00003 -1.09126 D43 -1.20098 0.00000 0.00001 0.00002 0.00004 -1.20094 D44 3.01832 0.00000 0.00001 0.00002 0.00003 3.01835 D45 0.93325 0.00000 0.00001 0.00002 0.00003 0.93328 D46 -0.86965 0.00000 0.00001 -0.00004 -0.00003 -0.86968 D47 2.25337 0.00000 0.00001 -0.00008 -0.00007 2.25329 D48 1.21039 0.00000 0.00001 -0.00005 -0.00004 1.21034 D49 -1.94978 0.00000 0.00001 -0.00009 -0.00008 -1.94986 D50 -3.03597 0.00000 0.00001 -0.00003 -0.00003 -3.03600 D51 0.08704 0.00000 0.00001 -0.00007 -0.00007 0.08698 D52 0.89051 0.00000 -0.00002 0.00003 0.00001 0.89052 D53 -1.19130 0.00000 -0.00002 0.00003 0.00001 -1.19129 D54 3.04481 0.00000 -0.00001 0.00002 0.00001 3.04482 D55 -2.23250 0.00000 -0.00002 0.00007 0.00005 -2.23245 D56 1.96888 0.00000 -0.00002 0.00007 0.00005 1.96893 D57 -0.07820 0.00000 -0.00001 0.00006 0.00005 -0.07815 D58 -1.07792 0.00000 -0.00014 -0.00003 -0.00017 -1.07809 D59 1.03721 0.00000 -0.00013 -0.00003 -0.00016 1.03706 D60 3.11853 0.00000 -0.00012 -0.00003 -0.00016 3.11838 D61 3.11623 0.00000 -0.00013 -0.00003 -0.00016 3.11607 D62 -1.05181 0.00000 -0.00012 -0.00003 -0.00015 -1.05196 D63 1.02951 0.00000 -0.00012 -0.00002 -0.00015 1.02936 D64 1.06225 0.00000 -0.00013 -0.00004 -0.00017 1.06208 D65 -3.10580 0.00000 -0.00012 -0.00003 -0.00016 -3.10596 D66 -1.02448 0.00000 -0.00012 -0.00003 -0.00016 -1.02464 D67 1.24779 0.00000 -0.00003 0.00002 -0.00001 1.24778 D68 -2.95157 0.00000 -0.00003 0.00002 -0.00001 -2.95158 D69 -0.86828 0.00000 -0.00003 0.00002 -0.00001 -0.86829 D70 -2.95431 0.00000 -0.00002 0.00001 -0.00001 -2.95433 D71 -0.87049 0.00000 -0.00002 0.00001 -0.00002 -0.87050 D72 1.21280 0.00000 -0.00002 0.00001 -0.00001 1.21278 D73 -0.90019 0.00000 -0.00002 0.00001 -0.00002 -0.90021 D74 1.18364 0.00000 -0.00002 0.00001 -0.00002 1.18362 D75 -3.01626 0.00000 -0.00002 0.00001 -0.00002 -3.01628 D76 1.16176 0.00000 -0.00006 -0.00004 -0.00010 1.16166 D77 -3.04065 0.00000 -0.00007 -0.00003 -0.00010 -3.04075 D78 -0.95852 0.00000 -0.00006 -0.00004 -0.00010 -0.95862 D79 -0.95163 0.00000 -0.00007 -0.00002 -0.00010 -0.95172 D80 1.12914 0.00000 -0.00007 -0.00002 -0.00009 1.12905 D81 -3.07191 0.00000 -0.00007 -0.00002 -0.00009 -3.07200 D82 -2.99250 0.00000 -0.00007 -0.00003 -0.00010 -2.99260 D83 -0.91173 0.00000 -0.00007 -0.00002 -0.00010 -0.91183 D84 1.17041 0.00000 -0.00007 -0.00003 -0.00010 1.17031 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.810317D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5347 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5554 -DE/DX = 0.0 ! ! R7 R(2,27) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5366 -DE/DX = 0.0 ! ! R9 R(3,12) 1.09 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5118 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,11) 1.0894 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2056 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0894 -DE/DX = 0.0 ! ! R18 R(14,15) 1.5341 -DE/DX = 0.0 ! ! R19 R(14,19) 1.5337 -DE/DX = 0.0 ! ! R20 R(14,23) 1.5327 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0931 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0925 -DE/DX = 0.0 ! ! R24 R(19,20) 1.091 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0923 -DE/DX = 0.0 ! ! R26 R(19,22) 1.094 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0914 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0926 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9798 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.2325 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.0901 -DE/DX = 0.0 ! ! A4 A(6,1,28) 108.9952 -DE/DX = 0.0 ! ! A5 A(6,1,29) 108.5409 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6758 -DE/DX = 0.0 ! ! A8 A(1,2,14) 113.1562 -DE/DX = 0.0 ! ! A9 A(1,2,27) 107.6203 -DE/DX = 0.0 ! ! A10 A(3,2,14) 113.9866 -DE/DX = 0.0 ! ! A11 A(3,2,27) 106.9906 -DE/DX = 0.0 ! ! A12 A(14,2,27) 106.0149 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0144 -DE/DX = 0.0 ! ! A14 A(2,3,12) 110.9045 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.5704 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.2213 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.0183 -DE/DX = 0.0 ! ! A18 A(12,3,13) 106.9616 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8078 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.7961 -DE/DX = 0.0 ! ! A21 A(3,4,11) 111.9646 -DE/DX = 0.0 ! ! A22 A(5,4,10) 107.2381 -DE/DX = 0.0 ! ! A23 A(5,4,11) 108.7187 -DE/DX = 0.0 ! ! A24 A(10,4,11) 108.141 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.6624 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.6446 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.6841 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.4541 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.2169 -DE/DX = 0.0 ! ! A30 A(1,6,8) 112.1298 -DE/DX = 0.0 ! ! A31 A(5,6,7) 107.8384 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.7252 -DE/DX = 0.0 ! ! A33 A(7,6,8) 108.3605 -DE/DX = 0.0 ! ! A34 A(2,14,15) 109.4433 -DE/DX = 0.0 ! ! A35 A(2,14,19) 110.1579 -DE/DX = 0.0 ! ! A36 A(2,14,23) 111.9658 -DE/DX = 0.0 ! ! A37 A(15,14,19) 107.5965 -DE/DX = 0.0 ! ! A38 A(15,14,23) 108.7896 -DE/DX = 0.0 ! ! A39 A(19,14,23) 108.7774 -DE/DX = 0.0 ! ! A40 A(14,15,16) 112.2744 -DE/DX = 0.0 ! ! A41 A(14,15,17) 110.8654 -DE/DX = 0.0 ! ! A42 A(14,15,18) 110.103 -DE/DX = 0.0 ! ! A43 A(16,15,17) 108.2269 -DE/DX = 0.0 ! ! A44 A(16,15,18) 107.3637 -DE/DX = 0.0 ! ! A45 A(17,15,18) 107.8396 -DE/DX = 0.0 ! ! A46 A(14,19,20) 111.9547 -DE/DX = 0.0 ! ! A47 A(14,19,21) 109.9559 -DE/DX = 0.0 ! ! A48 A(14,19,22) 111.1456 -DE/DX = 0.0 ! ! A49 A(20,19,21) 107.4749 -DE/DX = 0.0 ! ! A50 A(20,19,22) 108.2872 -DE/DX = 0.0 ! ! A51 A(21,19,22) 107.8637 -DE/DX = 0.0 ! ! A52 A(14,23,24) 111.6639 -DE/DX = 0.0 ! ! A53 A(14,23,25) 109.8124 -DE/DX = 0.0 ! ! A54 A(14,23,26) 111.8098 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.5594 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.2681 -DE/DX = 0.0 ! ! A57 A(25,23,26) 107.5479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.8774 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -173.4402 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -56.6534 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -178.8886 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) -51.2061 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) 65.5807 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -61.2913 -DE/DX = 0.0 ! ! D8 D(29,1,2,14) 66.3911 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) -176.8221 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -55.7426 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 62.6979 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -177.1791 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) -179.2448 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) -60.8044 -DE/DX = 0.0 ! ! D15 D(28,1,6,8) 59.3187 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 64.746 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) -176.8136 -DE/DX = 0.0 ! ! D18 D(29,1,6,8) -56.6905 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -56.9011 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -177.9304 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 64.2157 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 175.8895 -DE/DX = 0.0 ! ! D23 D(14,2,3,12) 54.8603 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) -62.9936 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) 59.0367 -DE/DX = 0.0 ! ! D26 D(27,2,3,12) -61.9926 -DE/DX = 0.0 ! ! D27 D(27,2,3,13) -179.8465 -DE/DX = 0.0 ! ! D28 D(1,2,14,15) 68.3495 -DE/DX = 0.0 ! ! D29 D(1,2,14,19) -173.5447 -DE/DX = 0.0 ! ! D30 D(1,2,14,23) -52.3601 -DE/DX = 0.0 ! ! D31 D(3,2,14,15) -166.796 -DE/DX = 0.0 ! ! D32 D(3,2,14,19) -48.6903 -DE/DX = 0.0 ! ! D33 D(3,2,14,23) 72.4943 -DE/DX = 0.0 ! ! D34 D(27,2,14,15) -49.3791 -DE/DX = 0.0 ! ! D35 D(27,2,14,19) 68.7266 -DE/DX = 0.0 ! ! D36 D(27,2,14,23) -170.0888 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 52.6242 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -65.6279 -DE/DX = 0.0 ! ! D39 D(2,3,4,11) 174.9063 -DE/DX = 0.0 ! ! D40 D(12,3,4,5) 175.1915 -DE/DX = 0.0 ! ! D41 D(12,3,4,10) 56.9394 -DE/DX = 0.0 ! ! D42 D(12,3,4,11) -62.5264 -DE/DX = 0.0 ! ! D43 D(13,3,4,5) -68.8108 -DE/DX = 0.0 ! ! D44 D(13,3,4,10) 172.9371 -DE/DX = 0.0 ! ! D45 D(13,3,4,11) 53.4712 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -49.8272 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) 129.1084 -DE/DX = 0.0 ! ! D48 D(10,4,5,6) 69.35 -DE/DX = 0.0 ! ! D49 D(10,4,5,9) -111.7144 -DE/DX = 0.0 ! ! D50 D(11,4,5,6) -173.9484 -DE/DX = 0.0 ! ! D51 D(11,4,5,9) 4.9872 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 51.0223 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -68.2564 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 174.4546 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -127.9128 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) 112.8085 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) -4.4805 -DE/DX = 0.0 ! ! D58 D(2,14,15,16) -61.7605 -DE/DX = 0.0 ! ! D59 D(2,14,15,17) 59.428 -DE/DX = 0.0 ! ! D60 D(2,14,15,18) 178.6789 -DE/DX = 0.0 ! ! D61 D(19,14,15,16) 178.547 -DE/DX = 0.0 ! ! D62 D(19,14,15,17) -60.2645 -DE/DX = 0.0 ! ! D63 D(19,14,15,18) 58.9864 -DE/DX = 0.0 ! ! D64 D(23,14,15,16) 60.8623 -DE/DX = 0.0 ! ! D65 D(23,14,15,17) -177.9492 -DE/DX = 0.0 ! ! D66 D(23,14,15,18) -58.6983 -DE/DX = 0.0 ! ! D67 D(2,14,19,20) 71.4932 -DE/DX = 0.0 ! ! D68 D(2,14,19,21) -169.1124 -DE/DX = 0.0 ! ! D69 D(2,14,19,22) -49.7489 -DE/DX = 0.0 ! ! D70 D(15,14,19,20) -169.2697 -DE/DX = 0.0 ! ! D71 D(15,14,19,21) -49.8753 -DE/DX = 0.0 ! ! D72 D(15,14,19,22) 69.4882 -DE/DX = 0.0 ! ! D73 D(23,14,19,20) -51.5771 -DE/DX = 0.0 ! ! D74 D(23,14,19,21) 67.8173 -DE/DX = 0.0 ! ! D75 D(23,14,19,22) -172.8192 -DE/DX = 0.0 ! ! D76 D(2,14,23,24) 66.5641 -DE/DX = 0.0 ! ! D77 D(2,14,23,25) -174.2167 -DE/DX = 0.0 ! ! D78 D(2,14,23,26) -54.919 -DE/DX = 0.0 ! ! D79 D(15,14,23,24) -54.5242 -DE/DX = 0.0 ! ! D80 D(15,14,23,25) 64.695 -DE/DX = 0.0 ! ! D81 D(15,14,23,26) -176.0073 -DE/DX = 0.0 ! ! D82 D(19,14,23,24) -171.4575 -DE/DX = 0.0 ! ! D83 D(19,14,23,25) -52.2383 -DE/DX = 0.0 ! ! D84 D(19,14,23,26) 67.0594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062030 0.072358 -0.006685 2 6 0 -0.013989 -0.009303 1.523150 3 6 0 1.412566 -0.081894 2.082703 4 6 0 2.198406 -1.268985 1.504378 5 6 0 2.167616 -1.280012 -0.007073 6 6 0 0.789141 -1.136520 -0.611014 7 1 0 0.225475 -2.048253 -0.381651 8 1 0 0.887898 -1.057203 -1.693025 9 8 0 3.165274 -1.375414 -0.677185 10 1 0 1.732416 -2.201116 1.845717 11 1 0 3.237129 -1.268893 1.832926 12 1 0 1.400070 -0.177904 3.168347 13 1 0 1.945523 0.846197 1.850140 14 6 0 -0.883888 1.115709 2.153262 15 6 0 -2.354830 0.894737 1.777690 16 1 0 -2.517683 0.939968 0.700179 17 1 0 -2.706579 -0.076194 2.136190 18 1 0 -2.978967 1.666290 2.234423 19 6 0 -0.783594 1.067252 3.682958 20 1 0 0.192527 1.400383 4.038469 21 1 0 -1.535706 1.723247 4.126819 22 1 0 -0.958220 0.054506 4.058016 23 6 0 -0.455876 2.507389 1.674625 24 1 0 -0.650425 2.644619 0.609500 25 1 0 -1.018053 3.273555 2.213782 26 1 0 0.605895 2.689840 1.855053 27 1 0 -0.509483 -0.957078 1.781903 28 1 0 -0.932660 0.145554 -0.448279 29 1 0 0.602499 0.981153 -0.290310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533898 0.000000 3 C 2.492647 1.534089 0.000000 4 C 2.940512 2.545946 1.536616 0.000000 5 C 2.502478 2.952234 2.524432 1.511805 0.000000 6 C 1.534695 2.543678 2.959225 2.545281 1.511796 7 H 2.159700 2.800523 3.368797 2.838454 2.121889 8 H 2.191280 3.500754 3.934797 3.462032 2.128322 9 O 3.489375 4.100665 3.515987 2.388594 1.205601 10 H 3.374947 2.820997 2.156286 1.096598 2.114395 11 H 3.906965 3.500328 2.190978 1.089445 2.128281 12 H 3.454535 2.175928 1.089952 2.143966 3.447762 13 H 2.755753 2.162982 1.095209 2.158123 2.831843 14 C 2.578510 1.555447 2.590933 3.950740 4.440518 15 C 3.114726 2.522224 3.903859 5.048598 5.326108 16 H 2.811997 2.801228 4.289806 5.269507 5.232642 17 H 3.504166 2.762305 4.119496 5.087318 5.458986 18 H 4.100104 3.479169 4.729136 5.996165 6.339741 19 C 3.913868 2.532988 2.950334 4.369958 5.275947 20 H 4.259573 2.890795 2.740559 4.191741 5.239457 21 H 4.729065 3.477994 4.016124 5.456578 6.310565 22 H 4.190826 2.705769 3.088865 4.270477 5.298749 23 C 3.004065 2.559677 3.219004 4.619003 4.904613 24 H 2.739308 2.878039 3.722920 4.922696 4.870755 25 H 4.042860 3.501752 4.145374 5.611018 5.984618 26 H 3.257771 2.789227 2.895696 4.281513 4.654698 27 H 2.141358 1.100339 2.133237 2.739884 3.235982 28 H 1.090766 2.180475 3.457989 3.951880 3.440728 29 H 1.094741 2.156316 2.723503 3.291040 2.764540 6 7 8 9 10 6 C 0.000000 7 H 1.096168 0.000000 8 H 1.089399 1.772198 0.000000 9 O 2.389028 3.030259 2.513887 0.000000 10 H 2.838778 2.693586 3.813718 3.016605 0.000000 11 H 3.461649 3.818614 4.242173 2.513398 1.770131 12 H 3.946612 4.180952 4.966732 4.397510 2.439916 13 H 3.365363 4.039468 4.158789 3.579207 3.054759 14 C 3.938627 4.203227 4.759695 5.532887 4.235676 15 C 4.440323 4.470113 5.135291 6.453801 5.127817 16 H 4.118995 4.198183 4.616720 6.289207 5.407588 17 H 4.570720 4.338833 5.342801 6.639405 4.929943 18 H 5.490983 5.559687 6.147756 7.448565 6.107786 19 C 5.076249 5.219735 6.017340 6.369539 4.515306 20 H 5.330059 5.606393 6.274815 6.227333 4.488899 21 H 6.002520 6.136145 6.890236 7.401309 5.593270 22 H 5.125588 5.053055 6.141540 6.439720 4.149893 23 C 4.477978 5.044440 5.084595 5.806884 5.194989 24 H 4.225994 4.875718 4.622938 5.689973 5.539613 25 H 5.540233 6.050146 6.136062 6.889908 6.137798 26 H 4.555886 5.253293 5.168048 5.430373 5.019022 27 H 2.728493 2.532151 3.746708 4.441391 2.564725 28 H 2.152857 2.481633 2.512060 4.377077 4.227518 29 H 2.149936 3.054143 2.490775 3.502984 3.995768 11 12 13 14 15 11 H 0.000000 12 H 2.519601 0.000000 13 H 2.478336 1.756124 0.000000 14 C 4.771972 2.814302 2.858336 0.000000 15 C 5.996194 4.145329 4.301237 1.534129 0.000000 16 H 6.267380 4.763431 4.609926 2.193541 1.090687 17 H 6.069774 4.235594 4.751282 2.177871 1.093140 18 H 6.885953 4.842440 5.007078 2.167737 1.092450 19 C 5.004638 2.565858 3.294869 1.533746 2.475598 20 H 4.610755 2.169393 2.858129 2.189456 3.443229 21 H 6.082336 3.626545 4.251052 2.165387 2.622174 22 H 4.929843 2.531216 3.732722 2.181689 2.802926 23 C 5.284283 3.589782 2.925249 1.532664 2.493450 24 H 5.650259 4.326530 3.393001 2.185239 2.707721 25 H 6.235820 4.321005 3.847997 2.162860 2.763318 26 H 4.753467 3.252601 2.278958 2.187754 3.463274 27 H 3.759911 2.485102 3.046886 2.138815 2.614295 28 H 4.959002 4.315812 3.749343 2.776976 2.745684 29 H 4.063510 3.733877 2.530504 2.863301 3.609693 16 17 18 19 20 16 H 0.000000 17 H 1.769292 0.000000 18 H 1.759043 1.766380 0.000000 19 C 3.452569 2.719895 2.697547 0.000000 20 H 4.324512 3.768787 3.658368 1.090952 0.000000 21 H 3.649612 2.927719 2.380631 1.092253 1.760351 22 H 3.806710 2.601395 3.163346 1.093992 1.770871 23 C 2.767201 3.457398 2.717868 2.492948 2.689544 24 H 2.529963 3.736492 3.003266 3.457161 3.743864 25 H 3.159986 3.752060 2.535529 2.661056 2.881624 26 H 3.761984 4.324634 3.747373 2.811530 2.569217 27 H 2.966779 2.393471 3.631141 2.790530 3.338043 28 H 2.112427 3.142521 3.700933 4.235430 4.792865 29 H 3.273882 4.237437 4.435153 4.208981 4.368313 21 22 23 24 25 21 H 0.000000 22 H 1.767180 0.000000 23 C 2.791803 3.456810 0.000000 24 H 3.742216 4.323851 1.091408 0.000000 25 H 2.516174 3.710398 1.092586 1.761939 0.000000 26 H 3.268283 3.774186 1.092337 1.769685 1.762559 27 H 3.706199 2.530881 3.466542 3.790332 4.282922 28 H 4.876916 4.507287 3.211278 2.728348 4.108315 29 H 4.963230 4.711948 2.703797 2.268611 3.761883 26 27 28 29 26 H 0.000000 27 H 3.814371 0.000000 28 H 3.761101 2.523606 0.000000 29 H 2.742664 3.047508 1.754963 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387200 -1.231966 0.119879 2 6 0 0.371517 0.010465 -0.363397 3 6 0 -0.382658 1.260645 0.107453 4 6 0 -1.837898 1.275308 -0.385750 5 6 0 -2.562443 -0.004575 -0.035766 6 6 0 -1.825928 -1.269799 -0.412964 7 1 0 -1.803918 -1.332016 -1.507144 8 1 0 -2.382380 -2.125262 -0.031736 9 8 0 -3.633175 -0.015121 0.518214 10 1 0 -1.839604 1.361187 -1.478980 11 1 0 -2.397706 2.116550 0.021458 12 1 0 0.106906 2.167173 -0.248259 13 1 0 -0.376289 1.302478 1.201844 14 6 0 1.877661 -0.003108 0.024881 15 6 0 2.597716 -1.106459 -0.761050 16 1 0 2.206991 -2.098850 -0.532816 17 1 0 2.504659 -0.941649 -1.837681 18 1 0 3.661811 -1.110231 -0.513794 19 6 0 2.531504 1.333426 -0.347331 20 1 0 2.204186 2.143543 0.305929 21 1 0 3.617078 1.255866 -0.254965 22 1 0 2.301577 1.611139 -1.380204 23 6 0 2.081137 -0.251435 1.523545 24 1 0 1.767046 -1.256150 1.811756 25 1 0 3.139754 -0.152181 1.774985 26 1 0 1.529098 0.467842 2.132719 27 1 0 0.341584 0.012117 -1.463328 28 1 0 0.125398 -2.148005 -0.176578 29 1 0 -0.421234 -1.227597 1.214083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2110607 0.6463473 0.5846766 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61220 -10.62216 -10.55370 -10.54716 -10.54306 Alpha occ. eigenvalues -- -10.54299 -10.54172 -10.54136 -10.52689 -10.52654 Alpha occ. eigenvalues -- -10.52653 -1.16735 -0.95886 -0.90904 -0.85708 Alpha occ. eigenvalues -- -0.81409 -0.78398 -0.78312 -0.71549 -0.69273 Alpha occ. eigenvalues -- -0.62114 -0.61305 -0.55923 -0.53968 -0.53227 Alpha occ. eigenvalues -- -0.52567 -0.51674 -0.50678 -0.49564 -0.48978 Alpha occ. eigenvalues -- -0.46299 -0.45678 -0.44522 -0.44299 -0.43262 Alpha occ. eigenvalues -- -0.41842 -0.41790 -0.41042 -0.40365 -0.37748 Alpha occ. eigenvalues -- -0.36823 -0.36475 -0.31033 Alpha virt. eigenvalues -- 0.00102 0.01531 0.01868 0.02300 0.03288 Alpha virt. eigenvalues -- 0.03798 0.04290 0.04611 0.04708 0.05150 Alpha virt. eigenvalues -- 0.06740 0.06929 0.07429 0.07699 0.07992 Alpha virt. eigenvalues -- 0.08265 0.08786 0.09921 0.10815 0.10875 Alpha virt. eigenvalues -- 0.11610 0.11998 0.12281 0.12426 0.14125 Alpha virt. eigenvalues -- 0.14505 0.14786 0.15400 0.15589 0.16492 Alpha virt. eigenvalues -- 0.17379 0.17532 0.18048 0.18085 0.19077 Alpha virt. eigenvalues -- 0.19623 0.20109 0.20187 0.21230 0.21507 Alpha virt. eigenvalues -- 0.22466 0.22703 0.23037 0.23425 0.23749 Alpha virt. eigenvalues -- 0.24953 0.25072 0.25732 0.26155 0.26586 Alpha virt. eigenvalues -- 0.27118 0.27289 0.27588 0.28145 0.29029 Alpha virt. eigenvalues -- 0.29962 0.30539 0.30798 0.31674 0.32236 Alpha virt. eigenvalues -- 0.32687 0.33049 0.34082 0.34159 0.34875 Alpha virt. eigenvalues -- 0.35174 0.35487 0.36924 0.37612 0.38061 Alpha virt. eigenvalues -- 0.39473 0.41577 0.43540 0.43738 0.45155 Alpha virt. eigenvalues -- 0.45538 0.46033 0.48120 0.48643 0.49576 Alpha virt. eigenvalues -- 0.50854 0.52882 0.53104 0.53359 0.54280 Alpha virt. eigenvalues -- 0.55513 0.56064 0.57194 0.58203 0.58663 Alpha virt. eigenvalues -- 0.59678 0.61982 0.63066 0.63710 0.64489 Alpha virt. eigenvalues -- 0.64990 0.65899 0.66414 0.67389 0.68030 Alpha virt. eigenvalues -- 0.68643 0.68858 0.69039 0.69662 0.69807 Alpha virt. eigenvalues -- 0.71086 0.71395 0.72142 0.72590 0.73398 Alpha virt. eigenvalues -- 0.74645 0.75188 0.76108 0.78130 0.78272 Alpha virt. eigenvalues -- 0.79066 0.79337 0.79994 0.80336 0.80999 Alpha virt. eigenvalues -- 0.81318 0.82412 0.84405 0.85086 0.85476 Alpha virt. eigenvalues -- 0.87276 0.88880 0.90082 0.92333 0.92939 Alpha virt. eigenvalues -- 0.94657 0.95407 0.97656 0.98374 1.01318 Alpha virt. eigenvalues -- 1.03553 1.04258 1.05707 1.08366 1.08536 Alpha virt. eigenvalues -- 1.10005 1.10850 1.12857 1.14104 1.14832 Alpha virt. eigenvalues -- 1.16296 1.17459 1.19165 1.20509 1.22060 Alpha virt. eigenvalues -- 1.22576 1.23603 1.25036 1.25960 1.27546 Alpha virt. eigenvalues -- 1.28030 1.28418 1.29450 1.29888 1.31950 Alpha virt. eigenvalues -- 1.33464 1.33877 1.35160 1.35393 1.36875 Alpha virt. eigenvalues -- 1.38007 1.38889 1.40551 1.40942 1.42046 Alpha virt. eigenvalues -- 1.43730 1.44829 1.45728 1.48260 1.49486 Alpha virt. eigenvalues -- 1.50936 1.52622 1.54203 1.54790 1.55709 Alpha virt. eigenvalues -- 1.56879 1.59433 1.61108 1.62663 1.64005 Alpha virt. eigenvalues -- 1.65539 1.68014 1.70305 1.76793 1.79299 Alpha virt. eigenvalues -- 1.80884 1.82924 1.83635 1.86165 1.86381 Alpha virt. eigenvalues -- 1.88581 1.89437 1.92229 1.92826 1.93977 Alpha virt. eigenvalues -- 1.95595 1.96235 2.01065 2.02562 2.02979 Alpha virt. eigenvalues -- 2.04980 2.08595 2.09432 2.10034 2.10991 Alpha virt. eigenvalues -- 2.17760 2.22393 2.23150 2.25403 2.26228 Alpha virt. eigenvalues -- 2.26349 2.28535 2.29652 2.31737 2.33203 Alpha virt. eigenvalues -- 2.34356 2.35133 2.35553 2.36466 2.37384 Alpha virt. eigenvalues -- 2.38750 2.39128 2.39635 2.41665 2.43517 Alpha virt. eigenvalues -- 2.43851 2.43972 2.45118 2.45508 2.46939 Alpha virt. eigenvalues -- 2.49498 2.50285 2.52288 2.53969 2.56853 Alpha virt. eigenvalues -- 2.57930 2.60770 2.61364 2.62917 2.69487 Alpha virt. eigenvalues -- 2.71978 2.74204 2.75970 2.78186 2.79921 Alpha virt. eigenvalues -- 2.80364 2.81738 2.83388 2.84838 2.87727 Alpha virt. eigenvalues -- 2.88202 2.91594 2.94794 2.96536 2.98939 Alpha virt. eigenvalues -- 2.99646 3.00415 3.03092 3.04492 3.05659 Alpha virt. eigenvalues -- 3.09417 3.11309 3.16229 3.21697 3.23057 Alpha virt. eigenvalues -- 3.27134 3.28314 3.29037 3.30809 3.32549 Alpha virt. eigenvalues -- 3.33981 3.35573 3.36308 3.37291 3.37992 Alpha virt. eigenvalues -- 3.39085 3.42508 3.43587 3.45404 3.46630 Alpha virt. eigenvalues -- 3.46883 3.49638 3.51667 3.52538 3.55875 Alpha virt. eigenvalues -- 3.56368 3.58333 3.60003 3.61013 3.62478 Alpha virt. eigenvalues -- 3.63149 3.64079 3.65147 3.66145 3.66780 Alpha virt. eigenvalues -- 3.70329 3.71024 3.71163 3.72889 3.73297 Alpha virt. eigenvalues -- 3.74878 3.75257 3.75997 3.78126 3.80044 Alpha virt. eigenvalues -- 3.81919 3.82206 3.84299 3.85673 3.88464 Alpha virt. eigenvalues -- 3.91753 3.93680 3.95671 3.96786 4.00489 Alpha virt. eigenvalues -- 4.04500 4.09104 4.15997 4.16686 4.22890 Alpha virt. eigenvalues -- 4.23979 4.24948 4.25467 4.26008 4.26948 Alpha virt. eigenvalues -- 4.30371 4.34772 4.36087 4.38495 4.40715 Alpha virt. eigenvalues -- 4.42564 4.43989 4.53201 4.54170 4.56783 Alpha virt. eigenvalues -- 4.57862 4.61412 4.62233 5.23875 5.48753 Alpha virt. eigenvalues -- 6.12182 6.85206 6.86841 7.08191 7.23444 Alpha virt. eigenvalues -- 7.25095 23.85935 23.95473 24.04035 24.07830 Alpha virt. eigenvalues -- 24.10842 24.14133 24.15043 24.16048 24.17354 Alpha virt. eigenvalues -- 24.19833 50.15657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.847084 -0.700916 0.329334 0.024133 0.067273 -0.095341 2 C -0.700916 8.677641 -1.160300 0.008504 -0.143062 0.154314 3 C 0.329334 -1.160300 6.096260 -0.005697 0.091674 -0.022776 4 C 0.024133 0.008504 -0.005697 5.576504 0.109657 -0.050063 5 C 0.067273 -0.143062 0.091674 0.109657 5.186534 0.095597 6 C -0.095341 0.154314 -0.022776 -0.050063 0.095597 5.609633 7 H -0.074465 0.009981 -0.000983 -0.005249 -0.072953 0.500738 8 H -0.026775 0.010080 -0.005979 0.001616 -0.034175 0.426425 9 O -0.066056 0.017095 -0.068259 -0.015455 0.436414 -0.010231 10 H -0.003938 0.013771 -0.076577 0.496577 -0.073350 -0.003877 11 H -0.007059 0.009899 -0.027829 0.430272 -0.036354 0.002195 12 H 0.019277 -0.080962 0.447292 -0.024318 0.015097 -0.010726 13 H -0.062610 0.145071 0.359861 -0.027568 -0.029222 0.019095 14 C 0.425255 -1.759188 0.719261 -0.051325 0.062636 -0.072239 15 C -0.139962 0.456922 -0.196209 0.004319 -0.011988 -0.005789 16 H -0.000685 -0.037028 0.002100 -0.001972 0.001071 0.008311 17 H 0.006461 -0.050240 0.004019 -0.000360 0.000348 -0.003963 18 H 0.003640 0.038938 0.002091 0.000482 -0.000129 0.000696 19 C -0.061487 0.095471 -0.067272 -0.017458 -0.002217 0.003362 20 H 0.002417 -0.099789 0.029851 0.008772 0.000243 -0.001538 21 H 0.003389 0.024770 0.006061 0.001012 0.000097 0.000355 22 H -0.002231 0.059340 -0.027508 -0.005525 -0.000681 -0.000770 23 C -0.033588 0.045923 -0.089439 0.021849 -0.011487 -0.015104 24 H 0.021755 -0.102435 0.019417 -0.000543 0.001582 0.004604 25 H 0.007982 0.021303 0.005821 0.001189 -0.000389 0.001418 26 H -0.028760 0.101453 -0.038726 0.001443 -0.001187 -0.000524 27 H -0.067854 0.572630 -0.098420 -0.007213 -0.003573 -0.010343 28 H 0.404806 -0.072149 0.024113 -0.011681 0.020795 -0.025609 29 H 0.416239 0.096001 -0.066591 0.014747 -0.031428 -0.021698 7 8 9 10 11 12 1 C -0.074465 -0.026775 -0.066056 -0.003938 -0.007059 0.019277 2 C 0.009981 0.010080 0.017095 0.013771 0.009899 -0.080962 3 C -0.000983 -0.005979 -0.068259 -0.076577 -0.027829 0.447292 4 C -0.005249 0.001616 -0.015455 0.496577 0.430272 -0.024318 5 C -0.072953 -0.034175 0.436414 -0.073350 -0.036354 0.015097 6 C 0.500738 0.426425 -0.010231 -0.003877 0.002195 -0.010726 7 H 0.501339 -0.026383 -0.000313 -0.002658 0.000005 0.000040 8 H -0.026383 0.491170 -0.003222 -0.000022 -0.000227 0.000108 9 O -0.000313 -0.003222 8.122114 -0.000706 -0.002940 -0.000998 10 H -0.002658 -0.000022 -0.000706 0.501370 -0.026165 -0.009349 11 H 0.000005 -0.000227 -0.002940 -0.026165 0.490560 -0.004918 12 H 0.000040 0.000108 -0.000998 -0.009349 -0.004918 0.542852 13 H -0.000446 -0.000005 0.001309 0.005184 -0.004744 -0.032969 14 C -0.004261 -0.000753 -0.002245 -0.000557 -0.000895 -0.010397 15 C 0.000342 0.000248 -0.000092 -0.000537 -0.000228 -0.002219 16 H 0.000002 0.000013 0.000000 0.000002 0.000000 0.000035 17 H 0.000009 0.000004 -0.000001 0.000004 0.000001 0.000086 18 H -0.000005 -0.000001 0.000000 0.000000 0.000000 -0.000029 19 C -0.000261 -0.000223 -0.000412 0.000212 0.000900 -0.006624 20 H 0.000001 0.000000 0.000001 -0.000020 0.000010 -0.004171 21 H 0.000000 0.000000 0.000000 -0.000005 -0.000001 0.000831 22 H -0.000002 0.000000 0.000002 0.000016 0.000014 -0.000318 23 C 0.001014 0.000719 0.000873 0.001664 -0.000379 0.008764 24 H -0.000015 0.000023 -0.000003 0.000006 -0.000004 0.000032 25 H 0.000002 -0.000002 0.000000 0.000000 -0.000001 -0.000040 26 H -0.000001 -0.000002 0.000028 -0.000012 0.000031 -0.000426 27 H -0.001113 0.000054 -0.000296 -0.000917 0.000061 -0.004116 28 H -0.007416 -0.005278 -0.000997 0.000031 0.000109 -0.000413 29 H 0.005072 -0.004330 0.001311 -0.000467 -0.000005 0.000138 13 14 15 16 17 18 1 C -0.062610 0.425255 -0.139962 -0.000685 0.006461 0.003640 2 C 0.145071 -1.759188 0.456922 -0.037028 -0.050240 0.038938 3 C 0.359861 0.719261 -0.196209 0.002100 0.004019 0.002091 4 C -0.027568 -0.051325 0.004319 -0.001972 -0.000360 0.000482 5 C -0.029222 0.062636 -0.011988 0.001071 0.000348 -0.000129 6 C 0.019095 -0.072239 -0.005789 0.008311 -0.003963 0.000696 7 H -0.000446 -0.004261 0.000342 0.000002 0.000009 -0.000005 8 H -0.000005 -0.000753 0.000248 0.000013 0.000004 -0.000001 9 O 0.001309 -0.002245 -0.000092 0.000000 -0.000001 0.000000 10 H 0.005184 -0.000557 -0.000537 0.000002 0.000004 0.000000 11 H -0.004744 -0.000895 -0.000228 0.000000 0.000001 0.000000 12 H -0.032969 -0.010397 -0.002219 0.000035 0.000086 -0.000029 13 H 0.496715 -0.044001 0.002847 -0.000005 0.000036 -0.000007 14 C -0.044001 6.456586 -0.199480 0.023683 0.034305 -0.033347 15 C 0.002847 -0.199480 5.903979 0.378865 0.364087 0.430347 16 H -0.000005 0.023683 0.378865 0.523050 -0.025828 -0.025920 17 H 0.000036 0.034305 0.364087 -0.025828 0.508609 -0.025102 18 H -0.000007 -0.033347 0.430347 -0.025920 -0.025102 0.504019 19 C 0.003762 -0.050274 -0.136859 0.036092 -0.016647 -0.038201 20 H -0.001308 0.074656 0.023748 -0.000395 0.000022 0.000010 21 H -0.000175 -0.027190 -0.025671 0.000146 -0.000101 0.001501 22 H 0.000100 -0.063398 -0.018452 -0.000078 0.001040 0.000042 23 C -0.001439 0.186379 -0.266973 -0.033714 0.040269 -0.023270 24 H -0.000008 0.058774 -0.008434 0.000797 0.000008 0.000069 25 H -0.000110 -0.026661 -0.035202 0.000153 -0.000042 0.001224 26 H -0.002591 -0.045358 0.037789 0.000040 -0.000374 -0.000014 27 H 0.004018 -0.050538 -0.002592 -0.000582 0.003079 -0.000057 28 H -0.000159 0.057957 -0.024872 0.000332 0.000051 0.000016 29 H -0.002032 -0.073591 0.010480 -0.000055 0.000043 -0.000075 19 20 21 22 23 24 1 C -0.061487 0.002417 0.003389 -0.002231 -0.033588 0.021755 2 C 0.095471 -0.099789 0.024770 0.059340 0.045923 -0.102435 3 C -0.067272 0.029851 0.006061 -0.027508 -0.089439 0.019417 4 C -0.017458 0.008772 0.001012 -0.005525 0.021849 -0.000543 5 C -0.002217 0.000243 0.000097 -0.000681 -0.011487 0.001582 6 C 0.003362 -0.001538 0.000355 -0.000770 -0.015104 0.004604 7 H -0.000261 0.000001 0.000000 -0.000002 0.001014 -0.000015 8 H -0.000223 0.000000 0.000000 0.000000 0.000719 0.000023 9 O -0.000412 0.000001 0.000000 0.000002 0.000873 -0.000003 10 H 0.000212 -0.000020 -0.000005 0.000016 0.001664 0.000006 11 H 0.000900 0.000010 -0.000001 0.000014 -0.000379 -0.000004 12 H -0.006624 -0.004171 0.000831 -0.000318 0.008764 0.000032 13 H 0.003762 -0.001308 -0.000175 0.000100 -0.001439 -0.000008 14 C -0.050274 0.074656 -0.027190 -0.063398 0.186379 0.058774 15 C -0.136859 0.023748 -0.025671 -0.018452 -0.266973 -0.008434 16 H 0.036092 -0.000395 0.000146 -0.000078 -0.033714 0.000797 17 H -0.016647 0.000022 -0.000101 0.001040 0.040269 0.000008 18 H -0.038201 0.000010 0.001501 0.000042 -0.023270 0.000069 19 C 5.884748 0.349364 0.426530 0.410423 -0.221744 0.023637 20 H 0.349364 0.519214 -0.026041 -0.027073 -0.007887 0.000226 21 H 0.426530 -0.026041 0.504524 -0.024256 -0.030511 -0.000012 22 H 0.410423 -0.027073 -0.024256 0.500701 0.030971 -0.000351 23 C -0.221744 -0.007887 -0.030511 0.030971 5.755301 0.361402 24 H 0.023637 0.000226 -0.000012 -0.000351 0.361402 0.513984 25 H -0.030483 -0.000128 0.001214 0.000081 0.437422 -0.024980 26 H -0.002818 0.000549 0.000183 -0.000292 0.362817 -0.025754 27 H -0.009135 -0.000132 -0.000205 0.000440 0.014831 -0.000145 28 H -0.000177 0.000039 -0.000043 0.000020 -0.012541 -0.001291 29 H 0.003076 0.000011 -0.000002 -0.000002 0.015213 -0.003292 25 26 27 28 29 1 C 0.007982 -0.028760 -0.067854 0.404806 0.416239 2 C 0.021303 0.101453 0.572630 -0.072149 0.096001 3 C 0.005821 -0.038726 -0.098420 0.024113 -0.066591 4 C 0.001189 0.001443 -0.007213 -0.011681 0.014747 5 C -0.000389 -0.001187 -0.003573 0.020795 -0.031428 6 C 0.001418 -0.000524 -0.010343 -0.025609 -0.021698 7 H 0.000002 -0.000001 -0.001113 -0.007416 0.005072 8 H -0.000002 -0.000002 0.000054 -0.005278 -0.004330 9 O 0.000000 0.000028 -0.000296 -0.000997 0.001311 10 H 0.000000 -0.000012 -0.000917 0.000031 -0.000467 11 H -0.000001 0.000031 0.000061 0.000109 -0.000005 12 H -0.000040 -0.000426 -0.004116 -0.000413 0.000138 13 H -0.000110 -0.002591 0.004018 -0.000159 -0.002032 14 C -0.026661 -0.045358 -0.050538 0.057957 -0.073591 15 C -0.035202 0.037789 -0.002592 -0.024872 0.010480 16 H 0.000153 0.000040 -0.000582 0.000332 -0.000055 17 H -0.000042 -0.000374 0.003079 0.000051 0.000043 18 H 0.001224 -0.000014 -0.000057 0.000016 -0.000075 19 C -0.030483 -0.002818 -0.009135 -0.000177 0.003076 20 H -0.000128 0.000549 -0.000132 0.000039 0.000011 21 H 0.001214 0.000183 -0.000205 -0.000043 -0.000002 22 H 0.000081 -0.000292 0.000440 0.000020 -0.000002 23 C 0.437422 0.362817 0.014831 -0.012541 0.015213 24 H -0.024980 -0.025754 -0.000145 -0.001291 -0.003292 25 H 0.499457 -0.024744 -0.000133 -0.000162 0.000292 26 H -0.024744 0.504394 -0.000561 0.000179 -0.001286 27 H -0.000133 -0.000561 0.515159 -0.005355 0.004070 28 H -0.000162 0.000179 -0.005355 0.540756 -0.033110 29 H 0.000292 -0.001286 0.004070 -0.033110 0.495212 Mulliken charges: 1 1 C -0.207317 2 C -0.353038 3 C -0.184588 4 C -0.476651 5 C 0.363174 6 C -0.476151 7 H 0.177978 8 H 0.176912 9 O -0.406917 10 H 0.180321 11 H 0.177693 12 H 0.158440 13 H 0.171398 14 C 0.416205 15 C -0.538412 16 H 0.151572 17 H 0.160177 18 H 0.163084 19 C -0.575282 20 H 0.159347 21 H 0.163601 22 H 0.167746 23 C -0.537335 24 H 0.160950 25 H 0.165519 26 H 0.164525 27 H 0.148939 28 H 0.152049 29 H 0.176061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120793 2 C -0.204099 3 C 0.145251 4 C -0.118637 5 C 0.363174 6 C -0.121260 9 O -0.406917 14 C 0.416205 15 C -0.063580 19 C -0.084589 23 C -0.046341 Electronic spatial extent (au): = 2111.0764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2580 Y= 0.0411 Z= -1.3032 Tot= 3.5092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2301 YY= -68.8014 ZZ= -70.2858 XY= -0.1280 XZ= 4.8368 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7910 YY= 6.6377 ZZ= 5.1533 XY= -0.1280 XZ= 4.8368 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4853 YYY= -1.0683 ZZZ= -1.9874 XYY= -9.8133 XXY= 0.4669 XXZ= -15.1731 XZZ= -5.6107 YZZ= 1.0716 YYZ= 1.2055 XYZ= -0.2168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2269.2762 YYYY= -554.5364 ZZZZ= -317.6408 XXXY= -1.3682 XXXZ= 63.9040 YYYX= -1.6173 YYYZ= -0.2331 ZZZX= -5.3946 ZZZY= 0.0470 XXYY= -425.9006 XXZZ= -394.0735 YYZZ= -147.9843 XXYZ= -0.2265 YYXZ= -0.4856 ZZXY= 1.5472 N-N= 6.657796501184D+02 E-N=-2.416217138471D+03 KE= 4.651043022812D+02 B after Tr= -0.014660 0.006653 -0.004964 Rot= 0.999997 -0.000337 -0.002450 -0.000790 Ang= -0.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,4,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,3,B12,4,A11,5,D10,0 C,2,B13,1,A12,6,D11,0 C,14,B14,2,A13,1,D12,0 H,15,B15,14,A14,2,D13,0 H,15,B16,14,A15,2,D14,0 H,15,B17,14,A16,2,D15,0 C,14,B18,2,A17,1,D16,0 H,19,B19,14,A18,2,D17,0 H,19,B20,14,A19,2,D18,0 H,19,B21,14,A20,2,D19,0 C,14,B22,2,A21,1,D20,0 H,23,B23,14,A22,2,D21,0 H,23,B24,14,A23,2,D22,0 H,23,B25,14,A24,2,D23,0 H,2,B26,1,A25,6,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.53389839 B2=1.5340892 B3=1.53661587 B4=1.51180513 B5=1.53469522 B6=1.09616781 B7=1.08939929 B8=1.20560063 B9=1.09659836 B10=1.08944493 B11=1.08995239 B12=1.09520859 B13=1.55544696 B14=1.53412905 B15=1.09068681 B16=1.09314001 B17=1.09245009 B18=1.53374603 B19=1.09095165 B20=1.09225286 B21=1.09399175 B22=1.53266429 B23=1.09140816 B24=1.09258552 B25=1.092337 B26=1.10033855 B27=1.09076617 B28=1.09474117 A1=108.67584119 A2=112.01441001 A3=111.80782638 A4=111.97984122 A5=109.21686372 A6=112.12979212 A7=122.68406898 A8=107.23812879 A9=108.71870927 A10=108.22132716 A11=109.01833398 A12=113.1561691 A13=109.44330162 A14=112.27441712 A15=110.86535612 A16=110.10298153 A17=110.15790322 A18=111.95472948 A19=109.95588065 A20=111.14555673 A21=111.96580276 A22=111.66392795 A23=109.81239417 A24=111.80980272 A25=107.6202905 A26=111.23247632 A27=109.09009438 D1=-56.90113998 D2=52.62420632 D3=58.87737721 D4=62.69785206 D5=-177.17907103 D6=-127.91280058 D7=69.34998853 D8=-173.94835727 D9=175.1915251 D10=-68.81082625 D11=-173.44015397 D12=68.34953788 D13=-61.76050718 D14=59.42799851 D15=178.67888245 D16=-173.54471738 D17=71.49319154 D18=-169.11242708 D19=-49.74887781 D20=-52.36014568 D21=66.56409992 D22=-174.21667486 D23=-54.91896831 D24=-56.65338226 D25=-178.88856021 D26=-61.29133769 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-311+G(2d,p)\C10H18O1\ZDANOVSKAIA\27 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\4. 4-t Bu-cyclohexanone\\0,1\C,0.0679522184,0.0721725441,-0.0086347011\C,-0.0 080672389,-0.0094880466,1.5212008621\C,1.4184881676,-0.0820792516,2.08 07541457\C,2.2043276458,-1.2691699258,1.5024286539\C,2.1735379726,-1.2 801974592,-0.0090226827\C,0.7950633411,-1.1367051841,-0.6129636558\H,0 .2313970558,-2.0484379529,-0.3836003232\H,0.8938197725,-1.0573886144,- 1.6949742183\O,3.1711958818,-1.3755993991,-0.6791346481\H,1.7383376894 ,-2.2013011625,1.8437682038\H,3.2430509474,-1.2690782655,1.8309772068\ H,1.405991655,-0.178089608,3.1663977619\H,1.9514450959,0.8460119123,1. 8481911193\C,-0.8779660624,1.115523386,2.1513123947\C,-2.3489077525,0. 8945512185,1.7757410935\H,-2.5117612369,0.9397828673,0.69822981\H,-2.7 006565848,-0.0763793108,2.1342404019\H,-2.9730448306,1.6661050094,2.23 24738938\C,-0.7776718026,1.0670668466,3.6810084152\H,0.1984484484,1.40 01977044,4.0365201555\H,-1.5297845609,1.7230621822,4.1248696783\H,-0.9 522976314,0.054320493,4.0560665245\C,-0.4499543231,2.5072032516,1.6726 758489\H,-0.6445029233,2.6444340714,0.6075512958\H,-1.0121307158,3.273 3696043,2.211832545\H,0.6118164695,2.6896546668,1.8531041614\H,-0.5035 60997,-0.9572633265,1.7799533923\H,-0.9267378465,0.1453682213,-0.45022 8301\H,0.6084209889,0.9809679745,-0.2922587431\\Version=EM64L-G09RevD. 01\State=1-A\HF=-467.062485\RMSD=5.025e-09\RMSF=6.827e-06\Dipole=-1.12 16445,0.2414854,0.7679607\Quadrupole=-4.1827185,3.5467277,0.6359908,3. 3250773,6.256646,-2.3324182\PG=C01 [X(C10H18O1)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 7 hours 13 minutes 14.1 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 16:50:58 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" ---------------------- 4. 4-tBu-cyclohexanone ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0620303024,0.0723578588,-0.0066854985 C,0,-0.0139891549,-0.0093027319,1.5231500646 C,0,1.4125662516,-0.0818939368,2.0827033482 C,0,2.1984057299,-1.268984611,1.5043778565 C,0,2.1676160566,-1.2800121444,-0.0070734801 C,0,0.7891414251,-1.1365198694,-0.6110144532 H,0,0.2254751399,-2.0482526381,-0.3816511206 H,0,0.8878978566,-1.0572032997,-1.6930250158 O,0,3.1652739659,-1.3754140843,-0.6771854455 H,0,1.7324157734,-2.2011158478,1.8457174064 H,0,3.2371290314,-1.2688929508,1.8329264093 H,0,1.4000697391,-0.1779042933,3.1683469645 H,0,1.94552318,0.846197227,1.8501403219 C,0,-0.8838879784,1.1157087007,2.1532615972 C,0,-2.3548296685,0.8947365332,1.7776902961 H,0,-2.5176831529,0.9399681821,0.7001790126 H,0,-2.7065785008,-0.076193996,2.1361896044 H,0,-2.9789667466,1.6662903242,2.2344230964 C,0,-0.7835937186,1.0672521613,3.6829576177 H,0,0.1925265324,1.4003830191,4.038469358 H,0,-1.5357064769,1.7232474969,4.1268188809 H,0,-0.9582195474,0.0545058077,4.0580157271 C,0,-0.4558762391,2.5073885663,1.6746250514 H,0,-0.6504248392,2.6446193862,0.6095004984 H,0,-1.0180526317,3.2735549191,2.2137817476 H,0,0.6058945535,2.6898399816,1.855053364 H,0,-0.509482913,-0.9570780118,1.7819025949 H,0,-0.9326597625,0.1455535361,-0.4482790984 H,0,0.602499073,0.9811532892,-0.2903095406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5347 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5554 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5366 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.09 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0952 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5118 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(4,11) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5118 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.2056 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0962 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.5341 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.5337 calculate D2E/DX2 analytically ! ! R20 R(14,23) 1.5327 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.0925 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.091 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0923 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.094 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.0926 calculate D2E/DX2 analytically ! ! R29 R(23,26) 1.0923 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9798 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 111.2325 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.0901 calculate D2E/DX2 analytically ! ! A4 A(6,1,28) 108.9952 calculate D2E/DX2 analytically ! ! A5 A(6,1,29) 108.5409 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 106.835 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.6758 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 113.1562 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 107.6203 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 113.9866 calculate D2E/DX2 analytically ! ! A11 A(3,2,27) 106.9906 calculate D2E/DX2 analytically ! ! A12 A(14,2,27) 106.0149 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.0144 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 110.9045 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 109.5704 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 108.2213 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.0183 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 106.9616 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.8078 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 108.7961 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 111.9646 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 107.2381 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 108.7187 calculate D2E/DX2 analytically ! ! A24 A(10,4,11) 108.141 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.6624 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 122.6446 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 122.6841 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 110.4541 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.2169 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 112.1298 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 107.8384 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 108.7252 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 108.3605 calculate D2E/DX2 analytically ! ! A34 A(2,14,15) 109.4433 calculate D2E/DX2 analytically ! ! A35 A(2,14,19) 110.1579 calculate D2E/DX2 analytically ! ! A36 A(2,14,23) 111.9658 calculate D2E/DX2 analytically ! ! A37 A(15,14,19) 107.5965 calculate D2E/DX2 analytically ! ! A38 A(15,14,23) 108.7896 calculate D2E/DX2 analytically ! ! A39 A(19,14,23) 108.7774 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 112.2744 calculate D2E/DX2 analytically ! ! A41 A(14,15,17) 110.8654 calculate D2E/DX2 analytically ! ! A42 A(14,15,18) 110.103 calculate D2E/DX2 analytically ! ! A43 A(16,15,17) 108.2269 calculate D2E/DX2 analytically ! ! A44 A(16,15,18) 107.3637 calculate D2E/DX2 analytically ! ! A45 A(17,15,18) 107.8396 calculate D2E/DX2 analytically ! ! A46 A(14,19,20) 111.9547 calculate D2E/DX2 analytically ! ! A47 A(14,19,21) 109.9559 calculate D2E/DX2 analytically ! ! A48 A(14,19,22) 111.1456 calculate D2E/DX2 analytically ! ! A49 A(20,19,21) 107.4749 calculate D2E/DX2 analytically ! ! A50 A(20,19,22) 108.2872 calculate D2E/DX2 analytically ! ! A51 A(21,19,22) 107.8637 calculate D2E/DX2 analytically ! ! A52 A(14,23,24) 111.6639 calculate D2E/DX2 analytically ! ! A53 A(14,23,25) 109.8124 calculate D2E/DX2 analytically ! ! A54 A(14,23,26) 111.8098 calculate D2E/DX2 analytically ! ! A55 A(24,23,25) 107.5594 calculate D2E/DX2 analytically ! ! A56 A(24,23,26) 108.2681 calculate D2E/DX2 analytically ! ! A57 A(25,23,26) 107.5479 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.8774 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -173.4402 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,27) -56.6534 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -178.8886 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,14) -51.2061 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,27) 65.5807 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -61.2913 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,14) 66.3911 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,27) -176.8221 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -55.7426 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 62.6979 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -177.1791 calculate D2E/DX2 analytically ! ! D13 D(28,1,6,5) -179.2448 calculate D2E/DX2 analytically ! ! D14 D(28,1,6,7) -60.8044 calculate D2E/DX2 analytically ! ! D15 D(28,1,6,8) 59.3187 calculate D2E/DX2 analytically ! ! D16 D(29,1,6,5) 64.746 calculate D2E/DX2 analytically ! ! D17 D(29,1,6,7) -176.8136 calculate D2E/DX2 analytically ! ! D18 D(29,1,6,8) -56.6905 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -56.9011 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -177.9304 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 64.2157 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) 175.8895 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,12) 54.8603 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,13) -62.9936 calculate D2E/DX2 analytically ! ! D25 D(27,2,3,4) 59.0367 calculate D2E/DX2 analytically ! ! D26 D(27,2,3,12) -61.9926 calculate D2E/DX2 analytically ! ! D27 D(27,2,3,13) -179.8465 calculate D2E/DX2 analytically ! ! D28 D(1,2,14,15) 68.3495 calculate D2E/DX2 analytically ! ! D29 D(1,2,14,19) -173.5447 calculate D2E/DX2 analytically ! ! D30 D(1,2,14,23) -52.3601 calculate D2E/DX2 analytically ! ! D31 D(3,2,14,15) -166.796 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,19) -48.6903 calculate D2E/DX2 analytically ! ! D33 D(3,2,14,23) 72.4943 calculate D2E/DX2 analytically ! ! D34 D(27,2,14,15) -49.3791 calculate D2E/DX2 analytically ! ! D35 D(27,2,14,19) 68.7266 calculate D2E/DX2 analytically ! ! D36 D(27,2,14,23) -170.0888 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 52.6242 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -65.6279 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,11) 174.9063 calculate D2E/DX2 analytically ! ! D40 D(12,3,4,5) 175.1915 calculate D2E/DX2 analytically ! ! D41 D(12,3,4,10) 56.9394 calculate D2E/DX2 analytically ! ! D42 D(12,3,4,11) -62.5264 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,5) -68.8108 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,10) 172.9371 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,11) 53.4712 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -49.8272 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) 129.1084 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,6) 69.35 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,9) -111.7144 calculate D2E/DX2 analytically ! ! D50 D(11,4,5,6) -173.9484 calculate D2E/DX2 analytically ! ! D51 D(11,4,5,9) 4.9872 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) 51.0223 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -68.2564 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,8) 174.4546 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) -127.9128 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,7) 112.8085 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,8) -4.4805 calculate D2E/DX2 analytically ! ! D58 D(2,14,15,16) -61.7605 calculate D2E/DX2 analytically ! ! D59 D(2,14,15,17) 59.428 calculate D2E/DX2 analytically ! ! D60 D(2,14,15,18) 178.6789 calculate D2E/DX2 analytically ! ! D61 D(19,14,15,16) 178.547 calculate D2E/DX2 analytically ! ! D62 D(19,14,15,17) -60.2645 calculate D2E/DX2 analytically ! ! D63 D(19,14,15,18) 58.9864 calculate D2E/DX2 analytically ! ! D64 D(23,14,15,16) 60.8623 calculate D2E/DX2 analytically ! ! D65 D(23,14,15,17) -177.9492 calculate D2E/DX2 analytically ! ! D66 D(23,14,15,18) -58.6983 calculate D2E/DX2 analytically ! ! D67 D(2,14,19,20) 71.4932 calculate D2E/DX2 analytically ! ! D68 D(2,14,19,21) -169.1124 calculate D2E/DX2 analytically ! ! D69 D(2,14,19,22) -49.7489 calculate D2E/DX2 analytically ! ! D70 D(15,14,19,20) -169.2697 calculate D2E/DX2 analytically ! ! D71 D(15,14,19,21) -49.8753 calculate D2E/DX2 analytically ! ! D72 D(15,14,19,22) 69.4882 calculate D2E/DX2 analytically ! ! D73 D(23,14,19,20) -51.5771 calculate D2E/DX2 analytically ! ! D74 D(23,14,19,21) 67.8173 calculate D2E/DX2 analytically ! ! D75 D(23,14,19,22) -172.8192 calculate D2E/DX2 analytically ! ! D76 D(2,14,23,24) 66.5641 calculate D2E/DX2 analytically ! ! D77 D(2,14,23,25) -174.2167 calculate D2E/DX2 analytically ! ! D78 D(2,14,23,26) -54.919 calculate D2E/DX2 analytically ! ! D79 D(15,14,23,24) -54.5242 calculate D2E/DX2 analytically ! ! D80 D(15,14,23,25) 64.695 calculate D2E/DX2 analytically ! ! D81 D(15,14,23,26) -176.0073 calculate D2E/DX2 analytically ! ! D82 D(19,14,23,24) -171.4575 calculate D2E/DX2 analytically ! ! D83 D(19,14,23,25) -52.2383 calculate D2E/DX2 analytically ! ! D84 D(19,14,23,26) 67.0594 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062030 0.072358 -0.006685 2 6 0 -0.013989 -0.009303 1.523150 3 6 0 1.412566 -0.081894 2.082703 4 6 0 2.198406 -1.268985 1.504378 5 6 0 2.167616 -1.280012 -0.007073 6 6 0 0.789141 -1.136520 -0.611014 7 1 0 0.225475 -2.048253 -0.381651 8 1 0 0.887898 -1.057203 -1.693025 9 8 0 3.165274 -1.375414 -0.677185 10 1 0 1.732416 -2.201116 1.845717 11 1 0 3.237129 -1.268893 1.832926 12 1 0 1.400070 -0.177904 3.168347 13 1 0 1.945523 0.846197 1.850140 14 6 0 -0.883888 1.115709 2.153262 15 6 0 -2.354830 0.894737 1.777690 16 1 0 -2.517683 0.939968 0.700179 17 1 0 -2.706579 -0.076194 2.136190 18 1 0 -2.978967 1.666290 2.234423 19 6 0 -0.783594 1.067252 3.682958 20 1 0 0.192527 1.400383 4.038469 21 1 0 -1.535706 1.723247 4.126819 22 1 0 -0.958220 0.054506 4.058016 23 6 0 -0.455876 2.507389 1.674625 24 1 0 -0.650425 2.644619 0.609500 25 1 0 -1.018053 3.273555 2.213782 26 1 0 0.605895 2.689840 1.855053 27 1 0 -0.509483 -0.957078 1.781903 28 1 0 -0.932660 0.145554 -0.448279 29 1 0 0.602499 0.981153 -0.290310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533898 0.000000 3 C 2.492647 1.534089 0.000000 4 C 2.940512 2.545946 1.536616 0.000000 5 C 2.502478 2.952234 2.524432 1.511805 0.000000 6 C 1.534695 2.543678 2.959225 2.545281 1.511796 7 H 2.159700 2.800523 3.368797 2.838454 2.121889 8 H 2.191280 3.500754 3.934797 3.462032 2.128322 9 O 3.489375 4.100665 3.515987 2.388594 1.205601 10 H 3.374947 2.820997 2.156286 1.096598 2.114395 11 H 3.906965 3.500328 2.190978 1.089445 2.128281 12 H 3.454535 2.175928 1.089952 2.143966 3.447762 13 H 2.755753 2.162982 1.095209 2.158123 2.831843 14 C 2.578510 1.555447 2.590933 3.950740 4.440518 15 C 3.114726 2.522224 3.903859 5.048598 5.326108 16 H 2.811997 2.801228 4.289806 5.269507 5.232642 17 H 3.504166 2.762305 4.119496 5.087318 5.458986 18 H 4.100104 3.479169 4.729136 5.996165 6.339741 19 C 3.913868 2.532988 2.950334 4.369958 5.275947 20 H 4.259573 2.890795 2.740559 4.191741 5.239457 21 H 4.729065 3.477994 4.016124 5.456578 6.310565 22 H 4.190826 2.705769 3.088865 4.270477 5.298749 23 C 3.004065 2.559677 3.219004 4.619003 4.904613 24 H 2.739308 2.878039 3.722920 4.922696 4.870755 25 H 4.042860 3.501752 4.145374 5.611018 5.984618 26 H 3.257771 2.789227 2.895696 4.281513 4.654698 27 H 2.141358 1.100339 2.133237 2.739884 3.235982 28 H 1.090766 2.180475 3.457989 3.951880 3.440728 29 H 1.094741 2.156316 2.723503 3.291040 2.764540 6 7 8 9 10 6 C 0.000000 7 H 1.096168 0.000000 8 H 1.089399 1.772198 0.000000 9 O 2.389028 3.030259 2.513887 0.000000 10 H 2.838778 2.693586 3.813718 3.016605 0.000000 11 H 3.461649 3.818614 4.242173 2.513398 1.770131 12 H 3.946612 4.180952 4.966732 4.397510 2.439916 13 H 3.365363 4.039468 4.158789 3.579207 3.054759 14 C 3.938627 4.203227 4.759695 5.532887 4.235676 15 C 4.440323 4.470113 5.135291 6.453801 5.127817 16 H 4.118995 4.198183 4.616720 6.289207 5.407588 17 H 4.570720 4.338833 5.342801 6.639405 4.929943 18 H 5.490983 5.559687 6.147756 7.448565 6.107786 19 C 5.076249 5.219735 6.017340 6.369539 4.515306 20 H 5.330059 5.606393 6.274815 6.227333 4.488899 21 H 6.002520 6.136145 6.890236 7.401309 5.593270 22 H 5.125588 5.053055 6.141540 6.439720 4.149893 23 C 4.477978 5.044440 5.084595 5.806884 5.194989 24 H 4.225994 4.875718 4.622938 5.689973 5.539613 25 H 5.540233 6.050146 6.136062 6.889908 6.137798 26 H 4.555886 5.253293 5.168048 5.430373 5.019022 27 H 2.728493 2.532151 3.746708 4.441391 2.564725 28 H 2.152857 2.481633 2.512060 4.377077 4.227518 29 H 2.149936 3.054143 2.490775 3.502984 3.995768 11 12 13 14 15 11 H 0.000000 12 H 2.519601 0.000000 13 H 2.478336 1.756124 0.000000 14 C 4.771972 2.814302 2.858336 0.000000 15 C 5.996194 4.145329 4.301237 1.534129 0.000000 16 H 6.267380 4.763431 4.609926 2.193541 1.090687 17 H 6.069774 4.235594 4.751282 2.177871 1.093140 18 H 6.885953 4.842440 5.007078 2.167737 1.092450 19 C 5.004638 2.565858 3.294869 1.533746 2.475598 20 H 4.610755 2.169393 2.858129 2.189456 3.443229 21 H 6.082336 3.626545 4.251052 2.165387 2.622174 22 H 4.929843 2.531216 3.732722 2.181689 2.802926 23 C 5.284283 3.589782 2.925249 1.532664 2.493450 24 H 5.650259 4.326530 3.393001 2.185239 2.707721 25 H 6.235820 4.321005 3.847997 2.162860 2.763318 26 H 4.753467 3.252601 2.278958 2.187754 3.463274 27 H 3.759911 2.485102 3.046886 2.138815 2.614295 28 H 4.959002 4.315812 3.749343 2.776976 2.745684 29 H 4.063510 3.733877 2.530504 2.863301 3.609693 16 17 18 19 20 16 H 0.000000 17 H 1.769292 0.000000 18 H 1.759043 1.766380 0.000000 19 C 3.452569 2.719895 2.697547 0.000000 20 H 4.324512 3.768787 3.658368 1.090952 0.000000 21 H 3.649612 2.927719 2.380631 1.092253 1.760351 22 H 3.806710 2.601395 3.163346 1.093992 1.770871 23 C 2.767201 3.457398 2.717868 2.492948 2.689544 24 H 2.529963 3.736492 3.003266 3.457161 3.743864 25 H 3.159986 3.752060 2.535529 2.661056 2.881624 26 H 3.761984 4.324634 3.747373 2.811530 2.569217 27 H 2.966779 2.393471 3.631141 2.790530 3.338043 28 H 2.112427 3.142521 3.700933 4.235430 4.792865 29 H 3.273882 4.237437 4.435153 4.208981 4.368313 21 22 23 24 25 21 H 0.000000 22 H 1.767180 0.000000 23 C 2.791803 3.456810 0.000000 24 H 3.742216 4.323851 1.091408 0.000000 25 H 2.516174 3.710398 1.092586 1.761939 0.000000 26 H 3.268283 3.774186 1.092337 1.769685 1.762559 27 H 3.706199 2.530881 3.466542 3.790332 4.282922 28 H 4.876916 4.507287 3.211278 2.728348 4.108315 29 H 4.963230 4.711948 2.703797 2.268611 3.761883 26 27 28 29 26 H 0.000000 27 H 3.814371 0.000000 28 H 3.761101 2.523606 0.000000 29 H 2.742664 3.047508 1.754963 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387200 -1.231966 0.119879 2 6 0 0.371517 0.010465 -0.363397 3 6 0 -0.382658 1.260645 0.107453 4 6 0 -1.837898 1.275308 -0.385750 5 6 0 -2.562443 -0.004575 -0.035766 6 6 0 -1.825928 -1.269799 -0.412964 7 1 0 -1.803918 -1.332016 -1.507144 8 1 0 -2.382380 -2.125262 -0.031736 9 8 0 -3.633175 -0.015121 0.518214 10 1 0 -1.839604 1.361187 -1.478980 11 1 0 -2.397706 2.116550 0.021458 12 1 0 0.106906 2.167173 -0.248259 13 1 0 -0.376289 1.302478 1.201844 14 6 0 1.877661 -0.003108 0.024881 15 6 0 2.597716 -1.106459 -0.761050 16 1 0 2.206991 -2.098850 -0.532816 17 1 0 2.504659 -0.941649 -1.837681 18 1 0 3.661811 -1.110231 -0.513794 19 6 0 2.531504 1.333426 -0.347331 20 1 0 2.204186 2.143543 0.305929 21 1 0 3.617078 1.255866 -0.254965 22 1 0 2.301577 1.611139 -1.380204 23 6 0 2.081137 -0.251435 1.523545 24 1 0 1.767046 -1.256150 1.811756 25 1 0 3.139754 -0.152181 1.774985 26 1 0 1.529098 0.467842 2.132719 27 1 0 0.341584 0.012117 -1.463328 28 1 0 0.125398 -2.148005 -0.176578 29 1 0 -0.421234 -1.227597 1.214083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2110607 0.6463473 0.5846766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7796501184 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 3.54D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 Initial guess from the checkpoint file: "/scratch/webmo-13362/124649/Gau-4680.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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(RM062X) = -467.062484951 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 405 NOA= 43 NOB= 43 NVA= 362 NVB= 362 **** Warning!!: The largest alpha MO coefficient is 0.11550080D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.73D-14 1.11D-09 XBig12= 5.84D+01 1.59D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.73D-14 1.11D-09 XBig12= 4.55D+00 5.91D-01. 87 vectors produced by pass 2 Test12= 1.73D-14 1.11D-09 XBig12= 1.37D-01 5.54D-02. 87 vectors produced by pass 3 Test12= 1.73D-14 1.11D-09 XBig12= 1.18D-03 3.82D-03. 87 vectors produced by pass 4 Test12= 1.73D-14 1.11D-09 XBig12= 7.74D-06 3.32D-04. 87 vectors produced by pass 5 Test12= 1.73D-14 1.11D-09 XBig12= 3.20D-08 1.73D-05. 44 vectors produced by pass 6 Test12= 1.73D-14 1.11D-09 XBig12= 1.20D-10 9.31D-07. 5 vectors produced by pass 7 Test12= 1.73D-14 1.11D-09 XBig12= 6.60D-13 7.52D-08. 5 vectors produced by pass 8 Test12= 1.73D-14 1.11D-09 XBig12= 3.24D-14 1.85D-08. 5 vectors produced by pass 9 Test12= 1.73D-14 1.11D-09 XBig12= 9.87D-16 3.51D-09. 5 vectors produced by pass 10 Test12= 1.73D-14 1.11D-09 XBig12= 6.00D-16 2.57D-09. 5 vectors produced by pass 11 Test12= 1.73D-14 1.11D-09 XBig12= 7.77D-16 2.75D-09. 5 vectors produced by pass 12 Test12= 1.73D-14 1.11D-09 XBig12= 8.36D-16 3.47D-09. 5 vectors produced by pass 13 Test12= 1.73D-14 1.11D-09 XBig12= 3.34D-16 1.96D-09. 5 vectors produced by pass 14 Test12= 1.73D-14 1.11D-09 XBig12= 8.21D-16 3.08D-09. 5 vectors produced by pass 15 Test12= 1.73D-14 1.11D-09 XBig12= 6.70D-16 2.27D-09. 5 vectors produced by pass 16 Test12= 1.73D-14 1.11D-09 XBig12= 1.30D-15 3.84D-09. 5 vectors produced by pass 17 Test12= 1.73D-14 1.11D-09 XBig12= 2.09D-15 5.55D-09. 5 vectors produced by pass 18 Test12= 1.73D-14 1.11D-09 XBig12= 1.57D-15 4.13D-09. 5 vectors produced by pass 19 Test12= 1.73D-14 1.11D-09 XBig12= 1.32D-15 4.52D-09. 5 vectors produced by pass 20 Test12= 1.73D-14 1.11D-09 XBig12= 4.70D-16 2.40D-09. 5 vectors produced by pass 21 Test12= 1.73D-14 1.11D-09 XBig12= 1.54D-15 3.74D-09. 5 vectors produced by pass 22 Test12= 1.73D-14 1.11D-09 XBig12= 4.66D-16 2.49D-09. 5 vectors produced by pass 23 Test12= 1.73D-14 1.11D-09 XBig12= 1.39D-15 3.48D-09. 5 vectors produced by pass 24 Test12= 1.73D-14 1.11D-09 XBig12= 4.73D-15 6.85D-09. 5 vectors produced by pass 25 Test12= 1.73D-14 1.11D-09 XBig12= 1.92D-15 3.33D-09. 5 vectors produced by pass 26 Test12= 1.73D-14 1.11D-09 XBig12= 1.01D-15 2.42D-09. 5 vectors produced by pass 27 Test12= 1.73D-14 1.11D-09 XBig12= 8.96D-16 2.71D-09. 5 vectors produced by pass 28 Test12= 1.73D-14 1.11D-09 XBig12= 1.08D-15 2.71D-09. 5 vectors produced by pass 29 Test12= 1.73D-14 1.11D-09 XBig12= 8.04D-16 2.66D-09. 5 vectors produced by pass 30 Test12= 1.73D-14 1.11D-09 XBig12= 1.57D-15 3.66D-09. 5 vectors produced by pass 31 Test12= 1.73D-14 1.11D-09 XBig12= 9.09D-16 2.88D-09. 5 vectors produced by pass 32 Test12= 1.73D-14 1.11D-09 XBig12= 1.07D-15 2.53D-09. 4 vectors produced by pass 33 Test12= 1.73D-14 1.11D-09 XBig12= 4.08D-16 1.72D-09. 4 vectors produced by pass 34 Test12= 1.73D-14 1.11D-09 XBig12= 1.56D-15 4.15D-09. 4 vectors produced by pass 35 Test12= 1.73D-14 1.11D-09 XBig12= 7.38D-16 2.15D-09. 4 vectors produced by pass 36 Test12= 1.73D-14 1.11D-09 XBig12= 4.91D-16 1.92D-09. 4 vectors produced by pass 37 Test12= 1.73D-14 1.11D-09 XBig12= 8.69D-16 3.37D-09. 4 vectors produced by pass 38 Test12= 1.73D-14 1.11D-09 XBig12= 1.68D-15 3.57D-09. 4 vectors produced by pass 39 Test12= 1.73D-14 1.11D-09 XBig12= 6.49D-16 2.63D-09. 4 vectors produced by pass 40 Test12= 1.73D-14 1.11D-09 XBig12= 1.04D-15 3.16D-09. 4 vectors produced by pass 41 Test12= 1.73D-14 1.11D-09 XBig12= 6.50D-16 2.59D-09. 4 vectors produced by pass 42 Test12= 1.73D-14 1.11D-09 XBig12= 1.33D-15 3.28D-09. 4 vectors produced by pass 43 Test12= 1.73D-14 1.11D-09 XBig12= 8.71D-16 2.08D-09. 4 vectors produced by pass 44 Test12= 1.73D-14 1.11D-09 XBig12= 7.91D-16 2.51D-09. 4 vectors produced by pass 45 Test12= 1.73D-14 1.11D-09 XBig12= 1.83D-15 4.11D-09. 4 vectors produced by pass 46 Test12= 1.73D-14 1.11D-09 XBig12= 2.03D-15 3.60D-09. 3 vectors produced by pass 47 Test12= 1.73D-14 1.11D-09 XBig12= 8.62D-16 2.68D-09. 3 vectors produced by pass 48 Test12= 1.73D-14 1.11D-09 XBig12= 1.58D-15 3.73D-09. 3 vectors produced by pass 49 Test12= 1.73D-14 1.11D-09 XBig12= 1.11D-15 2.59D-09. 3 vectors produced by pass 50 Test12= 1.73D-14 1.11D-09 XBig12= 9.95D-16 2.70D-09. 3 vectors produced by pass 51 Test12= 1.73D-14 1.11D-09 XBig12= 1.19D-15 2.48D-09. 1 vectors produced by pass 52 Test12= 1.73D-14 1.11D-09 XBig12= 2.45D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 768 with 90 vectors. Isotropic polarizability for W= 0.000000 115.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61220 -10.62216 -10.55370 -10.54716 -10.54306 Alpha occ. eigenvalues -- -10.54299 -10.54172 -10.54136 -10.52689 -10.52654 Alpha occ. eigenvalues -- -10.52653 -1.16735 -0.95886 -0.90904 -0.85708 Alpha occ. eigenvalues -- -0.81409 -0.78398 -0.78312 -0.71549 -0.69273 Alpha occ. eigenvalues -- -0.62114 -0.61305 -0.55923 -0.53968 -0.53227 Alpha occ. eigenvalues -- -0.52567 -0.51674 -0.50678 -0.49564 -0.48978 Alpha occ. eigenvalues -- -0.46299 -0.45678 -0.44522 -0.44299 -0.43262 Alpha occ. eigenvalues -- -0.41842 -0.41790 -0.41042 -0.40365 -0.37748 Alpha occ. eigenvalues -- -0.36823 -0.36475 -0.31033 Alpha virt. eigenvalues -- 0.00102 0.01531 0.01868 0.02300 0.03288 Alpha virt. eigenvalues -- 0.03798 0.04290 0.04611 0.04708 0.05150 Alpha virt. eigenvalues -- 0.06740 0.06929 0.07429 0.07699 0.07992 Alpha virt. eigenvalues -- 0.08265 0.08786 0.09921 0.10815 0.10875 Alpha virt. eigenvalues -- 0.11610 0.11998 0.12281 0.12426 0.14125 Alpha virt. eigenvalues -- 0.14505 0.14786 0.15400 0.15589 0.16492 Alpha virt. eigenvalues -- 0.17379 0.17532 0.18048 0.18085 0.19077 Alpha virt. eigenvalues -- 0.19623 0.20109 0.20187 0.21230 0.21507 Alpha virt. eigenvalues -- 0.22466 0.22703 0.23037 0.23425 0.23749 Alpha virt. eigenvalues -- 0.24953 0.25072 0.25732 0.26155 0.26586 Alpha virt. eigenvalues -- 0.27118 0.27289 0.27588 0.28145 0.29029 Alpha virt. eigenvalues -- 0.29962 0.30539 0.30798 0.31674 0.32236 Alpha virt. eigenvalues -- 0.32687 0.33049 0.34082 0.34159 0.34875 Alpha virt. eigenvalues -- 0.35174 0.35487 0.36924 0.37612 0.38061 Alpha virt. eigenvalues -- 0.39473 0.41577 0.43540 0.43738 0.45155 Alpha virt. eigenvalues -- 0.45538 0.46033 0.48121 0.48643 0.49576 Alpha virt. eigenvalues -- 0.50854 0.52882 0.53104 0.53359 0.54280 Alpha virt. eigenvalues -- 0.55513 0.56064 0.57194 0.58203 0.58663 Alpha virt. eigenvalues -- 0.59678 0.61982 0.63066 0.63710 0.64489 Alpha virt. eigenvalues -- 0.64990 0.65899 0.66414 0.67389 0.68030 Alpha virt. eigenvalues -- 0.68643 0.68858 0.69039 0.69662 0.69807 Alpha virt. eigenvalues -- 0.71086 0.71395 0.72142 0.72590 0.73398 Alpha virt. eigenvalues -- 0.74645 0.75188 0.76108 0.78130 0.78272 Alpha virt. eigenvalues -- 0.79066 0.79337 0.79994 0.80336 0.80999 Alpha virt. eigenvalues -- 0.81318 0.82412 0.84405 0.85086 0.85476 Alpha virt. eigenvalues -- 0.87276 0.88880 0.90082 0.92333 0.92939 Alpha virt. eigenvalues -- 0.94657 0.95407 0.97656 0.98374 1.01318 Alpha virt. eigenvalues -- 1.03553 1.04258 1.05707 1.08366 1.08536 Alpha virt. eigenvalues -- 1.10005 1.10850 1.12857 1.14104 1.14832 Alpha virt. eigenvalues -- 1.16296 1.17459 1.19165 1.20509 1.22060 Alpha virt. eigenvalues -- 1.22576 1.23603 1.25036 1.25960 1.27546 Alpha virt. eigenvalues -- 1.28030 1.28418 1.29450 1.29888 1.31950 Alpha virt. eigenvalues -- 1.33464 1.33877 1.35160 1.35393 1.36875 Alpha virt. eigenvalues -- 1.38007 1.38889 1.40551 1.40942 1.42046 Alpha virt. eigenvalues -- 1.43730 1.44829 1.45728 1.48260 1.49486 Alpha virt. eigenvalues -- 1.50936 1.52622 1.54203 1.54790 1.55709 Alpha virt. eigenvalues -- 1.56879 1.59433 1.61108 1.62663 1.64005 Alpha virt. eigenvalues -- 1.65539 1.68014 1.70305 1.76793 1.79299 Alpha virt. eigenvalues -- 1.80884 1.82924 1.83635 1.86165 1.86381 Alpha virt. eigenvalues -- 1.88581 1.89437 1.92229 1.92826 1.93977 Alpha virt. eigenvalues -- 1.95595 1.96235 2.01065 2.02562 2.02979 Alpha virt. eigenvalues -- 2.04980 2.08595 2.09432 2.10034 2.10991 Alpha virt. eigenvalues -- 2.17760 2.22393 2.23150 2.25403 2.26228 Alpha virt. eigenvalues -- 2.26349 2.28535 2.29652 2.31737 2.33203 Alpha virt. eigenvalues -- 2.34356 2.35133 2.35553 2.36466 2.37384 Alpha virt. eigenvalues -- 2.38750 2.39128 2.39635 2.41665 2.43517 Alpha virt. eigenvalues -- 2.43851 2.43972 2.45118 2.45508 2.46939 Alpha virt. eigenvalues -- 2.49498 2.50285 2.52288 2.53969 2.56853 Alpha virt. eigenvalues -- 2.57930 2.60770 2.61364 2.62917 2.69487 Alpha virt. eigenvalues -- 2.71979 2.74204 2.75970 2.78186 2.79921 Alpha virt. eigenvalues -- 2.80364 2.81738 2.83388 2.84838 2.87727 Alpha virt. eigenvalues -- 2.88202 2.91594 2.94794 2.96536 2.98939 Alpha virt. eigenvalues -- 2.99646 3.00415 3.03092 3.04492 3.05659 Alpha virt. eigenvalues -- 3.09417 3.11309 3.16229 3.21697 3.23057 Alpha virt. eigenvalues -- 3.27134 3.28314 3.29037 3.30809 3.32549 Alpha virt. eigenvalues -- 3.33981 3.35573 3.36308 3.37291 3.37992 Alpha virt. eigenvalues -- 3.39085 3.42508 3.43587 3.45404 3.46630 Alpha virt. eigenvalues -- 3.46883 3.49638 3.51667 3.52538 3.55875 Alpha virt. eigenvalues -- 3.56368 3.58333 3.60003 3.61013 3.62478 Alpha virt. eigenvalues -- 3.63149 3.64079 3.65147 3.66145 3.66780 Alpha virt. eigenvalues -- 3.70329 3.71024 3.71163 3.72889 3.73297 Alpha virt. eigenvalues -- 3.74878 3.75257 3.75997 3.78126 3.80044 Alpha virt. eigenvalues -- 3.81919 3.82206 3.84299 3.85673 3.88464 Alpha virt. eigenvalues -- 3.91753 3.93680 3.95671 3.96786 4.00489 Alpha virt. eigenvalues -- 4.04500 4.09104 4.15997 4.16686 4.22890 Alpha virt. eigenvalues -- 4.23979 4.24948 4.25467 4.26008 4.26948 Alpha virt. eigenvalues -- 4.30371 4.34772 4.36087 4.38495 4.40715 Alpha virt. eigenvalues -- 4.42564 4.43989 4.53201 4.54170 4.56783 Alpha virt. eigenvalues -- 4.57862 4.61412 4.62233 5.23875 5.48753 Alpha virt. eigenvalues -- 6.12182 6.85206 6.86841 7.08191 7.23444 Alpha virt. eigenvalues -- 7.25095 23.85935 23.95473 24.04035 24.07830 Alpha virt. eigenvalues -- 24.10842 24.14133 24.15043 24.16048 24.17354 Alpha virt. eigenvalues -- 24.19833 50.15657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.847084 -0.700916 0.329334 0.024132 0.067273 -0.095341 2 C -0.700916 8.677639 -1.160299 0.008504 -0.143062 0.154314 3 C 0.329334 -1.160299 6.096259 -0.005697 0.091674 -0.022776 4 C 0.024132 0.008504 -0.005697 5.576504 0.109657 -0.050063 5 C 0.067273 -0.143062 0.091674 0.109657 5.186534 0.095597 6 C -0.095341 0.154314 -0.022776 -0.050063 0.095597 5.609633 7 H -0.074465 0.009981 -0.000983 -0.005249 -0.072953 0.500738 8 H -0.026775 0.010080 -0.005979 0.001616 -0.034175 0.426425 9 O -0.066056 0.017095 -0.068259 -0.015455 0.436414 -0.010231 10 H -0.003938 0.013771 -0.076577 0.496577 -0.073350 -0.003877 11 H -0.007059 0.009899 -0.027829 0.430272 -0.036354 0.002195 12 H 0.019277 -0.080962 0.447292 -0.024318 0.015097 -0.010726 13 H -0.062610 0.145071 0.359861 -0.027568 -0.029222 0.019095 14 C 0.425255 -1.759187 0.719261 -0.051325 0.062636 -0.072239 15 C -0.139962 0.456922 -0.196209 0.004319 -0.011988 -0.005789 16 H -0.000685 -0.037028 0.002100 -0.001972 0.001071 0.008311 17 H 0.006461 -0.050240 0.004019 -0.000360 0.000348 -0.003963 18 H 0.003640 0.038938 0.002091 0.000482 -0.000129 0.000696 19 C -0.061487 0.095471 -0.067272 -0.017458 -0.002217 0.003362 20 H 0.002417 -0.099789 0.029851 0.008772 0.000243 -0.001538 21 H 0.003389 0.024770 0.006061 0.001012 0.000097 0.000355 22 H -0.002231 0.059340 -0.027508 -0.005525 -0.000681 -0.000770 23 C -0.033588 0.045923 -0.089439 0.021849 -0.011487 -0.015104 24 H 0.021755 -0.102435 0.019417 -0.000543 0.001582 0.004604 25 H 0.007982 0.021303 0.005821 0.001189 -0.000389 0.001418 26 H -0.028760 0.101452 -0.038726 0.001443 -0.001187 -0.000524 27 H -0.067854 0.572630 -0.098420 -0.007213 -0.003573 -0.010343 28 H 0.404806 -0.072149 0.024113 -0.011681 0.020795 -0.025609 29 H 0.416239 0.096001 -0.066591 0.014747 -0.031428 -0.021698 7 8 9 10 11 12 1 C -0.074465 -0.026775 -0.066056 -0.003938 -0.007059 0.019277 2 C 0.009981 0.010080 0.017095 0.013771 0.009899 -0.080962 3 C -0.000983 -0.005979 -0.068259 -0.076577 -0.027829 0.447292 4 C -0.005249 0.001616 -0.015455 0.496577 0.430272 -0.024318 5 C -0.072953 -0.034175 0.436414 -0.073350 -0.036354 0.015097 6 C 0.500738 0.426425 -0.010231 -0.003877 0.002195 -0.010726 7 H 0.501340 -0.026383 -0.000313 -0.002658 0.000005 0.000040 8 H -0.026383 0.491170 -0.003222 -0.000022 -0.000227 0.000108 9 O -0.000313 -0.003222 8.122114 -0.000706 -0.002940 -0.000998 10 H -0.002658 -0.000022 -0.000706 0.501370 -0.026165 -0.009349 11 H 0.000005 -0.000227 -0.002940 -0.026165 0.490560 -0.004918 12 H 0.000040 0.000108 -0.000998 -0.009349 -0.004918 0.542852 13 H -0.000446 -0.000005 0.001309 0.005184 -0.004744 -0.032969 14 C -0.004261 -0.000753 -0.002245 -0.000557 -0.000895 -0.010397 15 C 0.000342 0.000248 -0.000092 -0.000537 -0.000228 -0.002219 16 H 0.000002 0.000013 0.000000 0.000002 0.000000 0.000035 17 H 0.000009 0.000004 -0.000001 0.000004 0.000001 0.000086 18 H -0.000005 -0.000001 0.000000 0.000000 0.000000 -0.000029 19 C -0.000261 -0.000223 -0.000412 0.000212 0.000900 -0.006624 20 H 0.000001 0.000000 0.000001 -0.000020 0.000010 -0.004171 21 H 0.000000 0.000000 0.000000 -0.000005 -0.000001 0.000831 22 H -0.000002 0.000000 0.000002 0.000016 0.000014 -0.000318 23 C 0.001014 0.000719 0.000873 0.001664 -0.000379 0.008764 24 H -0.000015 0.000023 -0.000003 0.000006 -0.000004 0.000032 25 H 0.000002 -0.000002 0.000000 0.000000 -0.000001 -0.000040 26 H -0.000001 -0.000002 0.000028 -0.000012 0.000031 -0.000426 27 H -0.001113 0.000054 -0.000296 -0.000917 0.000061 -0.004116 28 H -0.007416 -0.005278 -0.000997 0.000031 0.000109 -0.000413 29 H 0.005072 -0.004330 0.001311 -0.000467 -0.000005 0.000138 13 14 15 16 17 18 1 C -0.062610 0.425255 -0.139962 -0.000685 0.006461 0.003640 2 C 0.145071 -1.759187 0.456922 -0.037028 -0.050240 0.038938 3 C 0.359861 0.719261 -0.196209 0.002100 0.004019 0.002091 4 C -0.027568 -0.051325 0.004319 -0.001972 -0.000360 0.000482 5 C -0.029222 0.062636 -0.011988 0.001071 0.000348 -0.000129 6 C 0.019095 -0.072239 -0.005789 0.008311 -0.003963 0.000696 7 H -0.000446 -0.004261 0.000342 0.000002 0.000009 -0.000005 8 H -0.000005 -0.000753 0.000248 0.000013 0.000004 -0.000001 9 O 0.001309 -0.002245 -0.000092 0.000000 -0.000001 0.000000 10 H 0.005184 -0.000557 -0.000537 0.000002 0.000004 0.000000 11 H -0.004744 -0.000895 -0.000228 0.000000 0.000001 0.000000 12 H -0.032969 -0.010397 -0.002219 0.000035 0.000086 -0.000029 13 H 0.496715 -0.044001 0.002847 -0.000005 0.000036 -0.000007 14 C -0.044001 6.456586 -0.199480 0.023683 0.034305 -0.033347 15 C 0.002847 -0.199480 5.903979 0.378865 0.364087 0.430347 16 H -0.000005 0.023683 0.378865 0.523050 -0.025828 -0.025920 17 H 0.000036 0.034305 0.364087 -0.025828 0.508609 -0.025102 18 H -0.000007 -0.033347 0.430347 -0.025920 -0.025102 0.504019 19 C 0.003762 -0.050274 -0.136859 0.036092 -0.016647 -0.038201 20 H -0.001308 0.074656 0.023748 -0.000395 0.000022 0.000010 21 H -0.000175 -0.027190 -0.025671 0.000146 -0.000101 0.001501 22 H 0.000100 -0.063398 -0.018452 -0.000078 0.001040 0.000042 23 C -0.001439 0.186379 -0.266973 -0.033714 0.040269 -0.023270 24 H -0.000008 0.058774 -0.008434 0.000797 0.000008 0.000069 25 H -0.000110 -0.026661 -0.035202 0.000153 -0.000042 0.001224 26 H -0.002591 -0.045358 0.037789 0.000040 -0.000374 -0.000014 27 H 0.004018 -0.050538 -0.002592 -0.000582 0.003079 -0.000057 28 H -0.000159 0.057957 -0.024872 0.000332 0.000051 0.000016 29 H -0.002032 -0.073591 0.010480 -0.000055 0.000043 -0.000075 19 20 21 22 23 24 1 C -0.061487 0.002417 0.003389 -0.002231 -0.033588 0.021755 2 C 0.095471 -0.099789 0.024770 0.059340 0.045923 -0.102435 3 C -0.067272 0.029851 0.006061 -0.027508 -0.089439 0.019417 4 C -0.017458 0.008772 0.001012 -0.005525 0.021849 -0.000543 5 C -0.002217 0.000243 0.000097 -0.000681 -0.011487 0.001582 6 C 0.003362 -0.001538 0.000355 -0.000770 -0.015104 0.004604 7 H -0.000261 0.000001 0.000000 -0.000002 0.001014 -0.000015 8 H -0.000223 0.000000 0.000000 0.000000 0.000719 0.000023 9 O -0.000412 0.000001 0.000000 0.000002 0.000873 -0.000003 10 H 0.000212 -0.000020 -0.000005 0.000016 0.001664 0.000006 11 H 0.000900 0.000010 -0.000001 0.000014 -0.000379 -0.000004 12 H -0.006624 -0.004171 0.000831 -0.000318 0.008764 0.000032 13 H 0.003762 -0.001308 -0.000175 0.000100 -0.001439 -0.000008 14 C -0.050274 0.074656 -0.027190 -0.063398 0.186379 0.058774 15 C -0.136859 0.023748 -0.025671 -0.018452 -0.266973 -0.008434 16 H 0.036092 -0.000395 0.000146 -0.000078 -0.033714 0.000797 17 H -0.016647 0.000022 -0.000101 0.001040 0.040269 0.000008 18 H -0.038201 0.000010 0.001501 0.000042 -0.023270 0.000069 19 C 5.884748 0.349365 0.426530 0.410423 -0.221744 0.023637 20 H 0.349365 0.519214 -0.026041 -0.027073 -0.007887 0.000226 21 H 0.426530 -0.026041 0.504524 -0.024256 -0.030511 -0.000012 22 H 0.410423 -0.027073 -0.024256 0.500701 0.030971 -0.000351 23 C -0.221744 -0.007887 -0.030511 0.030971 5.755301 0.361402 24 H 0.023637 0.000226 -0.000012 -0.000351 0.361402 0.513984 25 H -0.030483 -0.000128 0.001214 0.000081 0.437422 -0.024980 26 H -0.002818 0.000549 0.000183 -0.000292 0.362817 -0.025754 27 H -0.009135 -0.000132 -0.000205 0.000440 0.014831 -0.000145 28 H -0.000177 0.000039 -0.000043 0.000020 -0.012541 -0.001291 29 H 0.003076 0.000011 -0.000002 -0.000002 0.015213 -0.003292 25 26 27 28 29 1 C 0.007982 -0.028760 -0.067854 0.404806 0.416239 2 C 0.021303 0.101452 0.572630 -0.072149 0.096001 3 C 0.005821 -0.038726 -0.098420 0.024113 -0.066591 4 C 0.001189 0.001443 -0.007213 -0.011681 0.014747 5 C -0.000389 -0.001187 -0.003573 0.020795 -0.031428 6 C 0.001418 -0.000524 -0.010343 -0.025609 -0.021698 7 H 0.000002 -0.000001 -0.001113 -0.007416 0.005072 8 H -0.000002 -0.000002 0.000054 -0.005278 -0.004330 9 O 0.000000 0.000028 -0.000296 -0.000997 0.001311 10 H 0.000000 -0.000012 -0.000917 0.000031 -0.000467 11 H -0.000001 0.000031 0.000061 0.000109 -0.000005 12 H -0.000040 -0.000426 -0.004116 -0.000413 0.000138 13 H -0.000110 -0.002591 0.004018 -0.000159 -0.002032 14 C -0.026661 -0.045358 -0.050538 0.057957 -0.073591 15 C -0.035202 0.037789 -0.002592 -0.024872 0.010480 16 H 0.000153 0.000040 -0.000582 0.000332 -0.000055 17 H -0.000042 -0.000374 0.003079 0.000051 0.000043 18 H 0.001224 -0.000014 -0.000057 0.000016 -0.000075 19 C -0.030483 -0.002818 -0.009135 -0.000177 0.003076 20 H -0.000128 0.000549 -0.000132 0.000039 0.000011 21 H 0.001214 0.000183 -0.000205 -0.000043 -0.000002 22 H 0.000081 -0.000292 0.000440 0.000020 -0.000002 23 C 0.437422 0.362817 0.014831 -0.012541 0.015213 24 H -0.024980 -0.025754 -0.000145 -0.001291 -0.003292 25 H 0.499457 -0.024744 -0.000133 -0.000162 0.000292 26 H -0.024744 0.504394 -0.000561 0.000179 -0.001286 27 H -0.000133 -0.000561 0.515159 -0.005355 0.004070 28 H -0.000162 0.000179 -0.005355 0.540756 -0.033110 29 H 0.000292 -0.001286 0.004070 -0.033110 0.495212 Mulliken charges: 1 1 C -0.207317 2 C -0.353037 3 C -0.184588 4 C -0.476651 5 C 0.363174 6 C -0.476150 7 H 0.177978 8 H 0.176912 9 O -0.406917 10 H 0.180321 11 H 0.177693 12 H 0.158440 13 H 0.171398 14 C 0.416205 15 C -0.538412 16 H 0.151572 17 H 0.160177 18 H 0.163084 19 C -0.575282 20 H 0.159348 21 H 0.163601 22 H 0.167746 23 C -0.537335 24 H 0.160950 25 H 0.165519 26 H 0.164525 27 H 0.148939 28 H 0.152049 29 H 0.176060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120793 2 C -0.204099 3 C 0.145251 4 C -0.118637 5 C 0.363174 6 C -0.121260 9 O -0.406917 14 C 0.416205 15 C -0.063579 19 C -0.084588 23 C -0.046341 APT charges: 1 1 C 0.062039 2 C 0.056834 3 C 0.062550 4 C -0.070245 5 C 0.762440 6 C -0.072203 7 H 0.005829 8 H -0.007572 9 O -0.717490 10 H 0.005888 11 H -0.007693 12 H -0.013694 13 H -0.014905 14 C 0.123939 15 C -0.007137 16 H -0.002938 17 H -0.007996 18 H -0.015170 19 C -0.006020 20 H -0.005271 21 H -0.013246 22 H -0.009329 23 C -0.014001 24 H -0.004463 25 H -0.009227 26 H -0.003204 27 H -0.049903 28 H -0.015145 29 H -0.012664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034229 2 C 0.006931 3 C 0.033951 4 C -0.072051 5 C 0.762440 6 C -0.073946 9 O -0.717490 14 C 0.123939 15 C -0.033241 19 C -0.033866 23 C -0.030895 Electronic spatial extent (au): = 2111.0764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2580 Y= 0.0411 Z= -1.3032 Tot= 3.5092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2301 YY= -68.8014 ZZ= -70.2858 XY= -0.1280 XZ= 4.8368 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7910 YY= 6.6377 ZZ= 5.1533 XY= -0.1280 XZ= 4.8368 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4853 YYY= -1.0683 ZZZ= -1.9874 XYY= -9.8132 XXY= 0.4669 XXZ= -15.1731 XZZ= -5.6107 YZZ= 1.0716 YYZ= 1.2055 XYZ= -0.2168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2269.2763 YYYY= -554.5364 ZZZZ= -317.6408 XXXY= -1.3682 XXXZ= 63.9040 YYYX= -1.6173 YYYZ= -0.2331 ZZZX= -5.3946 ZZZY= 0.0470 XXYY= -425.9006 XXZZ= -394.0735 YYZZ= -147.9843 XXYZ= -0.2265 YYXZ= -0.4856 ZZXY= 1.5472 N-N= 6.657796501184D+02 E-N=-2.416217135576D+03 KE= 4.651043014267D+02 Exact polarizability: 134.949 0.113 110.838 -2.826 -0.059 100.831 Approx polarizability: 145.474 0.029 134.906 -5.023 -0.114 135.160 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.3628 -22.3661 -11.8565 0.0003 0.0006 0.0007 Low frequencies --- 26.5317 57.2864 150.8090 Diagonal vibrational polarizability: 10.5521106 15.2204470 34.7838894 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 22.8650 57.0707 150.7850 Red. masses -- 2.3000 5.8629 2.2581 Frc consts -- 0.0007 0.0113 0.0302 IR Inten -- 0.2132 4.6459 1.3626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.11 -0.03 -0.02 -0.18 0.02 -0.10 -0.09 2 6 0.00 0.02 0.01 0.00 0.00 -0.11 -0.01 -0.03 0.03 3 6 -0.01 -0.02 0.12 -0.02 0.01 -0.15 -0.04 -0.09 0.12 4 6 0.00 0.03 0.11 -0.03 -0.01 -0.14 0.05 -0.03 -0.13 5 6 0.00 0.00 -0.01 0.04 0.00 0.03 0.00 0.03 -0.02 6 6 0.00 0.03 -0.11 -0.04 0.02 -0.17 -0.05 -0.03 0.07 7 1 0.00 0.13 -0.12 -0.06 0.13 -0.17 -0.17 -0.14 0.07 8 1 0.00 0.00 -0.19 -0.02 -0.01 -0.22 -0.05 0.03 0.20 9 8 0.00 -0.05 -0.01 0.22 0.00 0.38 0.02 0.14 0.01 10 1 0.01 0.13 0.11 -0.05 -0.10 -0.15 0.25 -0.17 -0.14 11 1 0.00 -0.01 0.18 -0.01 0.02 -0.18 0.03 0.04 -0.31 12 1 0.00 0.01 0.22 -0.02 0.00 -0.18 0.02 -0.04 0.34 13 1 -0.03 -0.13 0.12 -0.03 0.05 -0.15 -0.22 -0.27 0.13 14 6 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 0.01 0.01 15 6 -0.03 -0.09 0.11 0.04 -0.01 0.11 0.03 0.05 -0.01 16 1 0.09 -0.07 0.37 0.03 -0.01 0.10 0.14 0.02 0.06 17 1 -0.21 -0.31 0.09 0.13 -0.03 0.10 -0.07 0.00 -0.01 18 1 0.00 0.04 -0.05 0.02 0.00 0.20 0.05 0.15 -0.10 19 6 0.02 -0.04 -0.13 0.00 0.00 0.08 -0.07 0.04 0.00 20 1 0.05 0.03 -0.21 -0.07 0.00 0.04 -0.04 0.01 0.06 21 1 0.02 -0.05 -0.13 -0.01 0.00 0.18 -0.06 0.08 -0.09 22 1 0.02 -0.14 -0.16 0.09 -0.01 0.05 -0.17 0.08 0.03 23 6 0.01 0.14 0.02 -0.17 0.02 0.05 0.04 0.02 0.00 24 1 -0.09 0.21 0.14 -0.17 0.01 0.03 0.10 0.00 0.01 25 1 0.03 0.04 -0.02 -0.19 0.04 0.15 0.04 0.07 -0.02 26 1 0.12 0.27 -0.03 -0.24 0.01 0.00 0.02 -0.01 0.02 27 1 0.00 0.12 0.01 0.09 0.01 -0.11 0.00 0.07 0.03 28 1 0.00 0.01 -0.22 -0.04 -0.01 -0.24 -0.02 -0.06 -0.29 29 1 0.01 -0.15 -0.11 -0.03 -0.09 -0.18 0.14 -0.26 -0.08 4 5 6 A A A Frequencies -- 160.6482 198.1476 231.8161 Red. masses -- 2.6840 1.2829 2.0077 Frc consts -- 0.0408 0.0297 0.0636 IR Inten -- 0.8568 0.0702 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.14 -0.03 -0.02 0.04 -0.06 -0.05 0.06 2 6 0.03 -0.04 -0.12 -0.01 -0.04 0.03 0.00 -0.11 0.01 3 6 0.06 -0.04 -0.08 0.01 -0.04 0.04 0.06 -0.04 -0.08 4 6 -0.01 0.00 0.13 0.02 0.01 0.02 0.03 0.03 0.05 5 6 -0.04 0.02 0.10 0.01 0.01 -0.02 0.00 0.03 -0.01 6 6 -0.05 0.00 0.11 0.00 0.01 -0.06 -0.02 0.03 -0.07 7 1 -0.25 -0.05 0.11 0.08 0.07 -0.06 0.09 0.14 -0.08 8 1 -0.01 0.02 0.22 -0.04 0.01 -0.13 -0.10 0.02 -0.21 9 8 -0.12 0.04 -0.05 0.02 0.01 0.01 0.01 0.04 0.00 10 1 -0.17 0.07 0.13 0.04 0.06 0.02 -0.07 0.12 0.06 11 1 0.07 0.00 0.25 0.03 0.01 0.05 0.09 0.02 0.17 12 1 0.02 -0.05 -0.15 0.04 -0.03 0.09 0.06 -0.10 -0.22 13 1 0.20 -0.01 -0.08 -0.02 -0.08 0.05 0.16 0.08 -0.08 14 6 0.02 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.03 0.01 15 6 0.14 0.01 0.06 0.03 0.01 0.01 0.09 0.03 0.02 16 1 0.08 0.01 -0.03 -0.25 0.04 -0.36 0.34 -0.02 0.25 17 1 0.33 0.04 0.05 0.43 0.28 0.02 -0.15 -0.15 0.01 18 1 0.09 -0.01 0.25 -0.06 -0.26 0.37 0.14 0.29 -0.18 19 6 0.02 0.01 0.01 -0.05 -0.01 -0.07 -0.16 0.05 0.00 20 1 -0.03 0.01 -0.01 0.08 -0.01 0.01 -0.20 0.00 0.05 21 1 0.01 0.03 0.07 -0.03 -0.03 -0.27 -0.15 0.17 -0.09 22 1 0.07 0.01 0.00 -0.22 0.02 -0.02 -0.27 0.06 0.03 23 6 -0.08 0.03 -0.01 0.00 0.04 0.01 0.06 -0.02 0.00 24 1 0.06 -0.02 -0.03 0.15 -0.01 0.01 0.03 -0.01 0.02 25 1 -0.12 0.20 0.09 -0.02 0.22 0.04 0.08 -0.07 -0.05 26 1 -0.24 -0.06 -0.05 -0.13 -0.04 -0.01 0.12 0.01 0.03 27 1 0.07 -0.02 -0.12 -0.02 -0.05 0.03 0.01 -0.18 0.01 28 1 -0.03 -0.04 -0.30 -0.04 -0.04 0.09 -0.07 -0.09 0.14 29 1 0.22 -0.15 -0.13 -0.09 0.01 0.04 -0.15 0.01 0.06 7 8 9 A A A Frequencies -- 258.9434 291.6975 308.0577 Red. masses -- 1.1939 2.4743 1.3807 Frc consts -- 0.0472 0.1240 0.0772 IR Inten -- 0.1145 0.3704 0.1262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 -0.02 0.07 -0.04 0.01 0.05 2 6 0.00 -0.02 0.00 -0.02 -0.03 -0.03 0.00 -0.01 0.02 3 6 -0.01 -0.03 -0.01 0.05 -0.04 0.07 -0.04 -0.03 0.05 4 6 -0.01 -0.02 -0.01 0.09 0.02 0.05 -0.02 0.00 -0.01 5 6 -0.04 0.00 0.01 0.09 0.00 -0.02 -0.04 0.01 -0.01 6 6 -0.04 0.00 -0.01 0.05 -0.05 0.04 -0.02 0.02 -0.03 7 1 -0.05 0.01 -0.01 0.06 -0.13 0.04 0.05 0.07 -0.03 8 1 -0.03 -0.01 -0.02 0.01 0.00 0.10 -0.04 0.00 -0.10 9 8 -0.03 0.01 0.02 0.08 0.03 -0.03 -0.03 0.01 0.02 10 1 -0.01 -0.04 -0.01 0.11 0.10 0.06 0.02 -0.01 -0.01 11 1 0.00 0.00 -0.02 0.07 -0.03 0.11 -0.01 0.01 -0.04 12 1 -0.01 -0.02 -0.02 0.08 -0.02 0.15 -0.04 -0.01 0.11 13 1 0.00 -0.02 -0.01 0.04 -0.14 0.07 -0.09 -0.09 0.05 14 6 0.02 0.00 0.01 -0.05 0.01 -0.06 0.02 0.00 -0.02 15 6 0.04 0.03 -0.01 0.01 0.04 -0.05 0.09 0.04 -0.01 16 1 -0.08 0.03 -0.19 0.08 0.01 -0.05 0.17 0.01 0.00 17 1 0.21 0.17 0.00 -0.02 0.04 -0.05 0.09 0.02 -0.01 18 1 0.00 -0.08 0.15 0.01 0.11 -0.07 0.09 0.13 -0.01 19 6 0.03 0.00 0.02 -0.04 0.01 -0.03 0.06 -0.02 -0.04 20 1 -0.03 0.03 -0.04 -0.11 0.04 -0.11 -0.24 0.11 -0.37 21 1 0.02 0.01 0.12 -0.05 0.03 0.09 0.02 0.06 0.41 22 1 0.12 -0.04 -0.01 0.07 -0.05 -0.07 0.45 -0.29 -0.20 23 6 0.06 0.03 0.00 -0.26 0.02 -0.04 0.01 -0.02 -0.02 24 1 -0.37 0.20 0.14 -0.59 0.13 -0.02 0.15 -0.09 -0.09 25 1 0.14 -0.45 -0.13 -0.26 -0.29 0.09 -0.03 0.14 0.05 26 1 0.47 0.35 0.00 -0.11 0.21 -0.14 -0.15 -0.15 -0.01 27 1 0.02 -0.03 0.00 -0.11 -0.03 -0.03 -0.04 -0.02 0.02 28 1 -0.05 -0.03 0.00 0.05 -0.03 0.18 -0.04 -0.02 0.12 29 1 -0.05 -0.01 -0.01 -0.03 0.09 0.06 -0.09 0.06 0.05 10 11 12 A A A Frequencies -- 333.5374 352.9687 388.9683 Red. masses -- 2.0196 1.7750 1.9922 Frc consts -- 0.1324 0.1303 0.1776 IR Inten -- 0.0891 0.1028 0.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 -0.05 0.01 0.05 0.01 -0.04 -0.02 2 6 0.01 0.07 -0.02 0.01 -0.04 -0.02 0.01 0.00 0.09 3 6 -0.05 0.04 0.04 -0.01 -0.07 0.01 0.02 0.05 -0.03 4 6 -0.04 0.00 -0.03 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 5 6 -0.03 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.05 6 6 0.01 0.02 0.02 -0.04 0.01 -0.03 0.00 0.02 -0.01 7 1 -0.01 -0.02 0.02 0.02 0.06 -0.03 0.00 0.13 -0.02 8 1 0.06 0.01 0.06 -0.04 -0.02 -0.10 0.00 -0.02 -0.10 9 8 -0.02 -0.03 0.02 -0.05 0.00 0.03 -0.04 0.00 -0.01 10 1 0.02 -0.05 -0.04 -0.01 -0.04 -0.01 0.00 -0.14 -0.02 11 1 -0.07 0.02 -0.10 0.02 0.00 -0.02 0.00 0.02 -0.11 12 1 -0.07 0.10 0.15 0.02 -0.04 0.10 0.02 -0.01 -0.19 13 1 -0.11 -0.06 0.05 -0.05 -0.15 0.01 0.05 0.22 -0.04 14 6 0.02 0.00 -0.02 0.04 0.00 -0.04 0.01 0.00 0.10 15 6 0.14 -0.02 0.10 0.06 0.01 -0.05 0.01 0.13 -0.06 16 1 0.21 -0.03 0.19 0.18 -0.01 0.06 0.15 0.05 -0.18 17 1 0.24 -0.16 0.07 -0.10 -0.07 -0.05 -0.15 0.29 -0.03 18 1 0.11 0.10 0.22 0.09 0.13 -0.20 0.04 0.21 -0.22 19 6 -0.02 0.00 -0.09 0.15 0.00 0.06 0.04 -0.08 -0.11 20 1 0.15 -0.02 0.03 0.44 -0.11 0.34 0.23 0.06 -0.19 21 1 0.01 0.00 -0.40 0.16 -0.21 -0.23 0.05 -0.16 -0.33 22 1 -0.30 0.05 -0.01 -0.06 0.29 0.18 -0.14 -0.24 -0.12 23 6 -0.03 -0.15 -0.05 -0.04 0.09 -0.02 -0.06 -0.04 0.12 24 1 -0.20 -0.13 -0.19 -0.03 0.10 0.04 -0.14 -0.03 0.07 25 1 -0.01 -0.38 -0.03 -0.07 0.16 0.07 -0.07 -0.10 0.21 26 1 0.09 -0.14 0.05 -0.13 0.12 -0.14 -0.08 -0.03 0.10 27 1 -0.01 0.10 -0.02 -0.02 -0.06 -0.02 0.07 0.00 0.08 28 1 0.04 0.09 0.07 -0.07 -0.05 0.19 0.01 0.00 -0.17 29 1 -0.01 0.15 0.01 -0.12 0.13 0.05 0.03 -0.20 -0.02 13 14 15 A A A Frequencies -- 421.2990 426.2813 440.9969 Red. masses -- 3.2174 2.1356 2.5699 Frc consts -- 0.3365 0.2286 0.2945 IR Inten -- 3.2230 2.3083 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 -0.05 0.08 0.01 0.03 0.01 -0.10 0.04 2 6 0.04 0.08 0.00 0.06 -0.02 0.00 0.00 -0.07 0.00 3 6 0.14 0.06 0.06 0.00 -0.05 0.01 0.00 -0.10 -0.05 4 6 0.16 -0.21 0.07 0.02 -0.04 -0.05 0.00 -0.01 0.01 5 6 -0.02 -0.12 0.06 -0.02 0.04 0.13 0.00 0.00 0.01 6 6 -0.11 -0.11 -0.10 0.10 0.15 0.01 0.01 0.00 -0.01 7 1 -0.15 -0.04 -0.10 0.21 0.50 -0.01 0.08 0.11 -0.02 8 1 0.02 -0.19 -0.10 0.10 0.00 -0.33 -0.04 -0.02 -0.14 9 8 -0.05 0.09 0.01 -0.09 -0.03 0.00 -0.01 0.04 0.00 10 1 0.29 -0.45 0.04 0.09 -0.35 -0.08 -0.06 0.03 0.01 11 1 0.07 -0.13 -0.22 0.07 0.12 -0.32 0.05 -0.01 0.08 12 1 0.00 0.07 -0.12 -0.02 -0.02 0.05 0.05 -0.13 -0.04 13 1 0.26 0.18 0.05 -0.04 -0.07 0.01 0.02 -0.10 -0.04 14 6 0.02 0.03 -0.01 0.04 -0.02 -0.03 0.00 0.17 0.00 15 6 -0.03 -0.01 0.02 -0.02 -0.07 -0.03 -0.13 0.06 0.11 16 1 -0.11 0.03 0.06 -0.12 -0.04 -0.03 -0.30 0.16 0.25 17 1 -0.03 -0.05 0.02 -0.01 -0.07 -0.03 -0.11 -0.07 0.09 18 1 -0.03 -0.09 0.02 -0.02 -0.18 -0.03 -0.13 -0.10 0.12 19 6 -0.02 0.06 -0.02 -0.07 0.03 0.02 0.12 0.15 -0.06 20 1 -0.09 0.06 -0.04 -0.21 -0.03 0.02 0.24 0.23 -0.10 21 1 -0.02 0.13 0.02 -0.06 0.18 0.08 0.11 0.00 -0.09 22 1 -0.01 0.03 -0.03 -0.05 0.04 0.01 0.14 0.12 -0.07 23 6 0.00 0.00 -0.01 -0.05 0.01 -0.02 -0.01 -0.08 -0.05 24 1 0.03 -0.04 -0.08 -0.13 0.05 0.01 -0.06 -0.15 -0.34 25 1 -0.02 0.03 0.03 -0.07 -0.03 0.07 0.00 -0.24 -0.02 26 1 -0.06 -0.07 0.01 -0.06 0.07 -0.10 0.02 -0.24 0.17 27 1 0.04 0.15 0.00 0.03 -0.03 0.00 0.00 -0.14 0.00 28 1 -0.02 0.09 0.15 0.01 -0.01 -0.05 -0.05 -0.13 0.01 29 1 -0.23 0.23 -0.05 0.12 -0.04 0.02 0.00 -0.13 0.04 16 17 18 A A A Frequencies -- 479.0375 515.4784 537.3759 Red. masses -- 2.0846 3.2651 2.3235 Frc consts -- 0.2819 0.5112 0.3953 IR Inten -- 0.1956 8.3406 0.6013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.03 0.12 -0.01 0.02 -0.02 -0.05 0.01 2 6 -0.10 0.01 0.12 0.00 0.04 0.00 0.07 0.00 0.13 3 6 -0.01 0.13 0.04 -0.12 0.00 -0.02 -0.02 0.05 0.01 4 6 0.01 0.01 0.00 -0.12 -0.10 0.05 -0.05 0.03 -0.01 5 6 0.05 0.00 0.05 0.00 -0.10 0.00 -0.05 0.00 -0.08 6 6 0.00 -0.02 0.00 0.12 -0.10 -0.06 -0.05 -0.03 -0.01 7 1 0.07 0.14 -0.01 0.29 0.17 -0.07 -0.08 -0.19 0.00 8 1 -0.09 -0.03 -0.16 0.20 -0.27 -0.34 -0.06 0.03 0.13 9 8 0.01 -0.01 -0.03 0.00 0.28 0.00 0.00 0.00 0.02 10 1 0.10 -0.17 -0.02 -0.29 0.14 0.07 -0.08 0.19 0.01 11 1 -0.09 0.03 -0.19 -0.20 -0.28 0.32 -0.06 -0.03 0.12 12 1 0.03 0.01 -0.23 -0.19 0.05 -0.01 -0.05 0.02 -0.12 13 1 0.04 0.40 0.02 -0.13 0.00 -0.02 -0.05 0.23 0.01 14 6 -0.06 0.00 -0.08 0.00 -0.03 0.00 0.18 0.00 -0.01 15 6 0.06 -0.01 0.03 0.02 -0.03 -0.02 0.04 -0.12 -0.07 16 1 0.11 -0.03 0.07 0.06 -0.05 -0.05 -0.14 -0.04 -0.04 17 1 0.21 -0.11 0.00 0.05 0.00 -0.02 -0.01 -0.13 -0.07 18 1 0.02 0.09 0.19 0.01 0.00 0.01 0.06 -0.33 -0.15 19 6 0.04 -0.01 0.03 -0.01 -0.04 0.01 0.02 0.13 -0.03 20 1 0.09 -0.06 0.12 -0.02 -0.07 0.04 -0.16 0.04 -0.01 21 1 0.02 -0.14 0.09 -0.01 -0.02 -0.03 0.04 0.37 -0.04 22 1 0.13 0.15 0.05 -0.06 -0.02 0.03 -0.06 0.10 -0.02 23 6 -0.01 0.02 -0.12 0.00 0.00 0.00 -0.04 0.00 0.02 24 1 0.00 0.03 -0.10 -0.01 0.02 0.05 -0.20 0.02 -0.07 25 1 0.00 0.03 -0.16 0.00 0.00 0.00 -0.10 -0.07 0.34 26 1 0.01 0.03 -0.12 0.01 0.04 -0.03 -0.19 0.02 -0.14 27 1 -0.23 0.00 0.12 0.00 0.02 0.00 0.05 0.01 0.13 28 1 0.02 -0.01 -0.23 0.20 0.05 0.00 -0.05 -0.03 -0.12 29 1 0.02 -0.38 0.03 0.11 -0.02 0.02 -0.05 -0.23 0.01 19 20 21 A A A Frequencies -- 686.8453 762.7256 767.2431 Red. masses -- 3.4999 3.1664 1.6306 Frc consts -- 0.9728 1.0853 0.5655 IR Inten -- 1.3835 0.8670 2.5097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.03 0.08 -0.13 0.00 0.06 -0.02 -0.05 2 6 -0.06 0.00 -0.07 -0.07 -0.02 -0.13 0.02 -0.05 0.03 3 6 -0.13 0.04 -0.03 0.03 0.10 0.04 -0.07 -0.06 0.04 4 6 -0.06 0.00 0.02 0.00 0.21 -0.01 -0.08 -0.01 0.09 5 6 0.25 0.00 0.21 -0.07 0.03 0.05 0.01 0.07 0.00 6 6 -0.07 0.00 0.01 0.05 -0.19 -0.07 0.07 0.04 -0.08 7 1 -0.25 0.25 -0.01 0.11 -0.15 -0.07 -0.21 -0.32 -0.06 8 1 -0.21 0.06 -0.06 0.02 -0.22 -0.15 0.10 0.20 0.33 9 8 0.10 0.00 -0.13 -0.10 0.01 0.05 0.01 0.02 -0.01 10 1 -0.24 -0.27 0.00 0.23 -0.06 -0.03 0.13 -0.32 0.06 11 1 -0.19 -0.05 -0.07 -0.04 0.34 -0.33 -0.10 0.13 -0.24 12 1 -0.07 0.11 0.22 0.17 0.06 0.10 -0.13 -0.17 -0.31 13 1 -0.25 -0.19 -0.02 0.12 -0.03 0.04 0.14 0.26 0.03 14 6 0.05 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 15 6 0.04 -0.06 -0.04 0.02 -0.05 -0.03 -0.01 0.01 0.01 16 1 -0.01 -0.04 -0.04 0.03 -0.06 -0.06 -0.01 0.02 0.01 17 1 -0.01 -0.05 -0.03 0.02 -0.04 -0.03 -0.01 0.01 0.01 18 1 0.06 -0.12 -0.10 0.02 -0.06 -0.05 -0.01 0.01 0.01 19 6 0.04 0.07 -0.02 0.02 0.07 -0.02 0.00 -0.02 0.01 20 1 0.00 0.07 -0.03 0.03 0.09 -0.04 0.01 -0.03 0.02 21 1 0.05 0.14 -0.04 0.02 0.08 -0.01 0.00 -0.04 -0.01 22 1 0.00 0.04 -0.02 0.04 0.06 -0.03 -0.01 -0.01 0.01 23 6 0.03 -0.01 0.09 0.01 -0.02 0.12 0.00 0.01 -0.03 24 1 0.00 -0.01 0.07 0.06 -0.03 0.16 -0.01 0.01 -0.05 25 1 0.02 -0.01 0.15 0.03 0.00 0.03 -0.01 0.01 -0.01 26 1 -0.01 -0.02 0.06 0.06 -0.03 0.18 -0.02 0.00 -0.04 27 1 0.00 0.00 -0.07 -0.10 0.01 -0.13 0.04 0.05 0.03 28 1 -0.07 -0.09 0.23 0.25 -0.14 0.32 0.06 -0.13 0.28 29 1 -0.24 0.19 -0.03 -0.01 0.19 0.00 -0.19 0.22 -0.06 22 23 24 A A A Frequencies -- 791.9567 855.1996 911.9776 Red. masses -- 2.5231 2.1583 1.3819 Frc consts -- 0.9324 0.9300 0.6772 IR Inten -- 4.2589 0.6978 0.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.01 0.09 -0.05 0.03 -0.04 -0.07 2 6 0.12 0.00 0.08 -0.05 0.00 0.16 0.02 -0.01 0.00 3 6 0.03 0.05 -0.04 0.01 -0.09 -0.05 -0.01 -0.02 0.08 4 6 0.01 0.09 -0.07 0.06 0.02 -0.06 0.01 0.00 -0.09 5 6 0.02 -0.01 0.12 0.01 0.00 0.09 0.00 -0.03 -0.01 6 6 -0.01 -0.10 -0.05 0.06 -0.01 -0.06 -0.03 0.02 0.09 7 1 -0.23 -0.03 -0.06 -0.24 -0.12 -0.06 -0.09 0.36 0.06 8 1 0.05 -0.11 0.01 0.27 -0.04 0.20 -0.05 -0.08 -0.16 9 8 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 10 1 -0.26 0.12 -0.07 -0.24 0.13 -0.05 0.06 0.35 -0.05 11 1 0.09 0.08 0.09 0.29 0.04 0.20 0.00 -0.14 0.17 12 1 0.13 0.12 0.27 0.17 -0.16 0.00 0.01 -0.16 -0.26 13 1 -0.28 -0.11 -0.02 -0.22 -0.01 -0.05 0.03 0.36 0.06 14 6 0.07 0.00 0.03 -0.10 0.00 -0.01 -0.02 -0.01 0.00 15 6 -0.04 0.09 0.07 0.01 -0.08 -0.06 0.00 -0.01 0.00 16 1 -0.11 0.12 0.09 0.19 -0.16 -0.09 0.02 -0.01 -0.01 17 1 -0.10 0.10 0.08 0.16 -0.11 -0.08 0.01 -0.01 -0.01 18 1 -0.04 0.02 0.02 -0.02 0.10 0.09 -0.01 0.02 0.02 19 6 -0.05 -0.11 0.04 0.00 0.09 -0.03 0.00 0.02 0.00 20 1 -0.10 -0.13 0.03 0.13 0.13 -0.01 0.03 0.03 -0.01 21 1 -0.04 -0.03 0.02 -0.02 -0.11 0.06 0.00 -0.02 0.00 22 1 -0.10 -0.17 0.04 0.16 0.17 -0.04 0.02 0.02 -0.01 23 6 0.01 0.03 -0.16 -0.01 -0.01 0.04 -0.01 -0.01 0.00 24 1 -0.08 0.04 -0.24 0.03 -0.02 0.06 0.02 0.00 0.05 25 1 -0.03 0.01 0.00 0.01 0.00 -0.05 0.00 0.02 -0.05 26 1 -0.10 0.03 -0.27 0.03 -0.03 0.11 0.02 0.01 0.01 27 1 0.24 0.01 0.08 -0.06 0.00 0.15 0.04 0.33 0.00 28 1 0.10 -0.09 0.25 0.18 0.17 0.00 -0.03 -0.20 0.31 29 1 -0.24 0.08 -0.03 -0.21 0.00 -0.05 -0.02 0.35 -0.07 25 26 27 A A A Frequencies -- 937.7091 945.8958 949.4719 Red. masses -- 2.0389 1.6801 1.5992 Frc consts -- 1.0563 0.8857 0.8494 IR Inten -- 1.0728 1.1459 0.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.04 -0.02 0.04 -0.01 -0.02 0.03 0.00 2 6 0.15 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.01 3 6 0.05 0.11 -0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 4 6 -0.03 -0.08 0.01 0.00 0.03 0.00 -0.01 0.02 0.00 5 6 -0.02 0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 -0.03 0.07 -0.03 0.01 -0.02 0.02 0.01 -0.01 0.00 7 1 -0.13 -0.07 -0.02 0.05 0.04 0.01 0.04 -0.01 0.00 8 1 -0.17 0.21 0.10 0.06 -0.08 -0.05 0.04 -0.04 -0.01 9 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.16 -0.07 0.01 0.07 0.02 0.00 0.02 -0.02 0.00 11 1 -0.11 -0.16 0.05 -0.02 0.04 -0.04 -0.03 0.03 -0.04 12 1 -0.07 0.27 0.24 0.04 -0.09 -0.07 0.03 -0.04 -0.02 13 1 -0.08 -0.10 0.01 0.07 0.01 0.00 0.02 0.00 0.00 14 6 -0.10 0.01 0.02 0.00 0.09 0.07 -0.01 -0.07 0.09 15 6 0.01 -0.08 -0.02 0.11 -0.07 -0.03 0.00 -0.03 0.04 16 1 0.17 -0.19 -0.19 -0.13 0.01 -0.07 0.05 -0.08 -0.12 17 1 0.01 0.08 0.00 -0.15 0.00 0.00 -0.11 0.16 0.08 18 1 0.01 0.08 -0.04 0.17 -0.37 -0.30 0.03 -0.02 -0.09 19 6 -0.02 0.05 -0.02 -0.07 -0.03 0.07 0.07 0.10 0.06 20 1 0.10 0.09 -0.01 0.18 0.19 -0.09 0.07 0.33 -0.23 21 1 -0.04 -0.14 0.05 -0.08 -0.29 -0.02 0.10 0.25 -0.22 22 1 0.10 0.10 -0.03 -0.03 -0.25 0.00 -0.18 -0.33 0.00 23 6 -0.07 0.03 0.00 -0.02 0.09 -0.05 -0.06 -0.06 -0.11 24 1 0.13 -0.05 -0.05 0.00 -0.03 -0.45 0.14 0.01 0.32 25 1 0.02 0.00 -0.37 0.02 -0.12 -0.13 -0.02 0.21 -0.40 26 1 0.14 -0.07 0.31 0.05 -0.15 0.30 0.07 0.16 -0.26 27 1 0.22 -0.04 0.00 0.01 0.01 0.00 0.02 -0.02 0.01 28 1 -0.03 -0.20 0.16 -0.02 0.05 -0.06 -0.01 0.05 -0.05 29 1 -0.05 -0.02 0.03 0.02 0.00 -0.01 0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 956.8284 966.0021 1005.4100 Red. masses -- 1.3022 2.1307 1.8695 Frc consts -- 0.7024 1.1715 1.1134 IR Inten -- 1.1027 7.8202 5.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 -0.06 0.06 0.02 0.07 0.00 2 6 -0.02 0.02 0.00 -0.01 0.13 0.00 0.10 0.00 0.05 3 6 -0.03 -0.04 -0.01 -0.11 -0.07 -0.06 0.03 -0.07 -0.01 4 6 0.01 0.02 0.01 0.11 -0.03 0.04 -0.11 0.08 0.04 5 6 0.01 0.01 0.01 0.00 0.08 0.00 0.02 0.00 -0.01 6 6 -0.02 -0.03 0.01 -0.11 -0.04 -0.04 -0.10 -0.08 0.04 7 1 0.03 0.04 0.00 0.02 -0.04 -0.03 0.11 0.14 0.02 8 1 -0.05 -0.04 -0.06 -0.45 0.14 -0.12 -0.19 -0.13 -0.22 9 8 0.01 0.00 0.00 0.00 -0.03 0.00 0.04 0.00 -0.02 10 1 0.06 0.01 0.01 0.02 -0.05 0.04 0.09 -0.16 0.02 11 1 0.07 0.07 -0.01 0.44 0.16 0.09 -0.22 0.13 -0.23 12 1 -0.05 -0.05 -0.07 -0.25 0.00 -0.11 0.08 -0.11 -0.04 13 1 0.03 0.02 -0.01 -0.14 0.04 -0.07 0.19 -0.09 -0.01 14 6 0.02 -0.03 0.03 0.00 0.05 0.01 -0.03 0.00 0.03 15 6 -0.03 -0.05 0.08 0.00 -0.02 -0.05 -0.05 -0.03 -0.04 16 1 0.21 -0.23 -0.33 0.04 -0.01 0.05 0.19 -0.13 -0.03 17 1 -0.16 0.42 0.16 0.13 -0.16 -0.08 0.19 -0.08 -0.06 18 1 0.02 0.15 -0.13 -0.03 0.01 0.09 -0.10 0.24 0.19 19 6 0.05 -0.01 -0.06 0.01 -0.03 0.05 -0.04 0.04 -0.01 20 1 -0.22 -0.28 0.15 -0.02 0.06 -0.08 0.14 0.11 -0.01 21 1 0.06 0.28 0.06 0.03 0.06 -0.11 -0.06 -0.22 0.07 22 1 0.00 0.25 0.03 -0.16 -0.24 0.03 0.13 0.07 -0.04 23 6 -0.01 0.05 -0.03 0.00 0.00 -0.01 0.02 0.00 -0.02 24 1 0.00 -0.03 -0.28 0.01 0.01 0.03 -0.08 0.03 -0.05 25 1 0.01 -0.10 -0.06 0.00 0.02 -0.03 -0.02 -0.01 0.15 26 1 0.02 -0.11 0.18 0.01 0.02 -0.02 -0.08 0.01 -0.13 27 1 -0.01 0.02 0.00 0.01 0.19 0.00 0.37 0.00 0.05 28 1 0.08 0.07 -0.02 0.29 0.04 0.10 0.07 0.13 -0.08 29 1 0.04 0.00 0.00 0.16 0.03 0.06 0.18 0.04 0.00 31 32 33 A A A Frequencies -- 1037.5628 1044.0611 1052.1212 Red. masses -- 1.7819 1.3908 1.6832 Frc consts -- 1.1302 0.8932 1.0978 IR Inten -- 1.3237 0.8123 0.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.05 0.03 0.02 0.00 0.12 0.00 0.02 2 6 -0.03 0.00 -0.03 0.01 -0.02 0.00 -0.13 -0.01 -0.02 3 6 -0.07 0.06 -0.04 -0.05 0.01 -0.01 0.09 0.02 0.02 4 6 0.09 -0.02 0.05 0.04 -0.01 0.02 -0.03 -0.05 -0.03 5 6 -0.03 0.00 -0.03 0.00 0.03 0.00 -0.01 -0.01 -0.01 6 6 0.09 0.02 0.05 -0.03 -0.02 -0.01 -0.05 0.05 -0.03 7 1 0.20 -0.04 0.06 0.10 -0.05 0.00 -0.30 0.10 -0.04 8 1 0.16 -0.03 0.02 -0.11 0.02 -0.05 -0.21 0.19 0.04 9 8 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 10 1 0.14 0.02 0.05 -0.04 -0.06 0.02 -0.09 0.02 -0.03 11 1 0.16 0.03 0.03 0.14 0.06 0.02 -0.22 -0.21 0.04 12 1 -0.15 0.15 0.06 -0.08 0.04 -0.01 0.23 -0.04 0.07 13 1 -0.12 -0.03 -0.04 -0.16 0.09 -0.01 0.10 -0.11 0.02 14 6 -0.02 -0.01 0.06 0.00 -0.05 -0.01 0.01 -0.01 0.02 15 6 -0.04 -0.06 0.00 0.06 0.02 0.07 -0.01 -0.02 0.04 16 1 0.22 -0.19 -0.14 -0.18 0.09 -0.05 0.07 -0.09 -0.12 17 1 0.09 0.07 0.01 -0.27 0.20 0.13 -0.06 0.14 0.06 18 1 -0.05 0.22 0.08 0.12 -0.25 -0.24 0.01 0.00 -0.05 19 6 -0.02 0.05 0.03 -0.07 0.05 -0.07 -0.02 0.02 0.03 20 1 0.15 0.20 -0.08 0.19 0.04 0.08 0.09 0.14 -0.07 21 1 -0.03 -0.14 -0.02 -0.11 -0.37 0.16 -0.02 -0.05 -0.03 22 1 0.04 -0.07 -0.02 0.30 0.31 -0.07 0.00 -0.11 -0.01 23 6 0.09 0.02 -0.05 0.01 -0.06 -0.01 0.07 0.00 -0.03 24 1 -0.19 0.06 -0.21 0.00 0.01 0.22 -0.15 0.05 -0.12 25 1 -0.01 -0.06 0.39 -0.01 0.06 0.03 -0.01 -0.05 0.34 26 1 -0.19 -0.01 -0.27 -0.03 0.09 -0.22 -0.14 0.00 -0.21 27 1 0.19 0.03 -0.04 0.03 0.05 0.00 -0.23 -0.12 -0.01 28 1 -0.19 -0.16 0.07 0.05 0.04 -0.01 0.38 0.13 0.08 29 1 -0.09 0.07 -0.05 0.14 0.07 0.00 0.04 0.07 0.01 34 35 36 A A A Frequencies -- 1077.6375 1130.2882 1136.2465 Red. masses -- 1.2904 2.2757 2.0180 Frc consts -- 0.8829 1.7130 1.5350 IR Inten -- 1.2331 0.1628 1.4011 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.01 0.00 0.05 0.11 -0.08 -0.09 0.05 2 6 0.03 -0.05 0.01 0.10 -0.04 -0.13 0.02 0.20 -0.02 3 6 -0.10 0.04 -0.02 -0.04 -0.01 0.12 0.06 -0.09 -0.02 4 6 0.05 0.03 0.02 0.00 0.01 -0.10 -0.08 -0.01 -0.05 5 6 0.00 -0.05 -0.01 0.06 -0.01 0.13 0.01 0.00 0.02 6 6 -0.03 0.01 0.00 -0.03 -0.01 -0.12 0.08 0.00 0.01 7 1 -0.42 0.26 -0.02 0.03 -0.30 -0.09 -0.19 0.08 0.00 8 1 0.13 -0.09 0.01 0.03 0.06 0.14 0.01 0.06 0.05 9 8 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.00 10 1 0.49 0.25 0.04 0.01 0.27 -0.07 0.21 0.19 -0.03 11 1 -0.04 -0.01 -0.03 0.04 -0.08 0.14 0.02 0.03 0.00 12 1 -0.25 0.13 0.00 -0.21 -0.04 -0.20 -0.19 0.02 -0.08 13 1 0.11 -0.08 -0.02 0.06 0.33 0.10 0.46 -0.23 -0.02 14 6 0.00 0.01 0.00 0.01 -0.01 -0.03 0.00 0.03 0.00 15 6 0.00 0.00 -0.01 -0.04 -0.03 0.02 0.02 -0.02 0.03 16 1 -0.01 0.01 0.02 0.12 -0.11 -0.09 0.00 -0.04 -0.08 17 1 0.01 -0.03 -0.01 0.03 0.11 0.03 -0.08 0.10 0.05 18 1 -0.01 -0.01 0.01 -0.05 0.19 0.04 0.05 -0.05 -0.10 19 6 0.00 0.00 -0.01 -0.03 0.02 0.04 -0.04 0.00 -0.02 20 1 0.00 -0.01 0.01 0.11 0.16 -0.07 0.05 -0.01 0.03 21 1 0.00 -0.03 0.01 -0.03 -0.16 -0.06 -0.05 -0.16 0.05 22 1 0.01 0.03 0.00 0.01 -0.12 -0.01 0.07 0.07 -0.02 23 6 -0.01 -0.01 0.00 0.03 0.01 0.01 0.01 -0.05 -0.01 24 1 0.02 0.00 0.05 -0.04 0.01 -0.07 -0.01 0.01 0.17 25 1 0.00 0.03 -0.05 0.01 -0.05 0.12 -0.01 0.11 0.04 26 1 0.02 0.01 0.00 -0.03 -0.02 0.00 -0.01 0.07 -0.15 27 1 0.05 -0.47 0.01 -0.11 -0.05 -0.12 0.02 0.20 -0.02 28 1 0.13 0.08 0.00 -0.24 0.02 -0.24 0.09 0.02 0.02 29 1 -0.15 -0.10 0.00 0.21 -0.22 0.11 -0.41 -0.32 0.05 37 38 39 A A A Frequencies -- 1193.7336 1199.2024 1251.3648 Red. masses -- 1.8131 1.4773 2.2369 Frc consts -- 1.5223 1.2517 2.0638 IR Inten -- 20.5833 0.7943 10.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.01 -0.01 0.00 0.00 0.00 -0.04 2 6 0.01 -0.07 0.00 -0.06 0.00 0.01 0.01 -0.02 0.01 3 6 0.05 0.02 0.07 -0.02 0.01 -0.01 0.00 0.00 0.03 4 6 -0.04 -0.08 -0.05 0.03 -0.01 -0.04 0.05 -0.02 -0.02 5 6 0.00 0.16 0.01 0.03 -0.01 0.07 0.00 0.13 0.01 6 6 0.05 -0.07 0.05 0.01 0.02 -0.05 -0.05 -0.02 0.02 7 1 0.18 0.02 0.04 0.25 -0.24 -0.02 0.24 -0.09 0.02 8 1 -0.19 0.02 -0.11 -0.21 0.22 0.08 0.25 -0.24 -0.05 9 8 0.00 -0.02 0.00 -0.04 0.00 0.01 0.00 -0.02 0.00 10 1 -0.12 0.07 -0.03 0.26 0.23 -0.01 -0.16 -0.06 -0.02 11 1 0.15 -0.03 0.12 -0.23 -0.24 0.07 -0.28 -0.26 0.05 12 1 -0.46 0.27 -0.02 0.07 -0.05 -0.01 -0.02 -0.01 -0.02 13 1 0.14 0.05 0.06 0.19 -0.11 0.00 0.06 0.02 0.03 14 6 0.00 -0.06 0.01 -0.05 0.00 0.12 0.01 0.26 0.00 15 6 -0.01 0.03 -0.01 0.03 0.02 -0.04 0.00 -0.07 0.02 16 1 -0.02 0.05 0.08 -0.05 0.07 0.10 0.14 -0.17 -0.19 17 1 0.02 -0.07 -0.03 0.05 -0.17 -0.07 0.06 0.09 0.03 18 1 -0.03 -0.04 0.06 0.02 -0.14 0.02 0.04 0.06 -0.14 19 6 0.01 0.02 0.01 0.03 -0.01 -0.05 -0.01 -0.06 -0.01 20 1 0.02 0.05 -0.03 -0.08 -0.15 0.07 -0.12 -0.18 0.08 21 1 0.02 -0.02 -0.03 0.03 0.13 0.08 -0.02 -0.05 0.09 22 1 0.01 -0.01 0.00 0.02 0.19 0.01 -0.10 -0.03 0.02 23 6 -0.01 0.03 0.00 0.00 0.00 -0.04 0.00 -0.09 0.00 24 1 0.00 0.00 -0.10 -0.02 0.01 -0.01 -0.02 0.01 0.30 25 1 0.01 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 0.22 0.02 26 1 0.00 -0.05 0.09 -0.02 0.03 -0.09 0.06 0.13 -0.20 27 1 0.03 -0.28 0.00 0.46 0.01 0.01 -0.05 -0.30 0.01 28 1 0.48 0.30 0.02 0.03 0.03 -0.02 0.00 -0.03 0.04 29 1 -0.14 0.02 -0.07 0.20 0.12 0.01 -0.04 0.05 -0.04 40 41 42 A A A Frequencies -- 1253.5788 1272.1880 1278.1949 Red. masses -- 1.7608 1.9266 1.7096 Frc consts -- 1.6303 1.8371 1.6457 IR Inten -- 11.0013 4.9896 3.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 -0.04 0.00 0.05 0.03 -0.02 0.04 2 6 0.00 0.01 0.07 -0.02 -0.01 -0.11 0.00 0.05 0.00 3 6 -0.03 0.00 -0.07 -0.03 0.00 0.04 -0.03 -0.02 -0.04 4 6 0.02 0.00 0.01 0.07 0.02 0.02 0.07 -0.01 0.01 5 6 0.01 -0.01 0.04 -0.03 0.00 -0.04 0.00 0.16 0.00 6 6 0.03 0.01 0.01 0.06 -0.01 0.02 -0.07 -0.01 -0.01 7 1 0.33 -0.15 0.03 -0.26 0.15 0.00 -0.02 -0.02 -0.01 8 1 -0.31 0.22 0.00 -0.07 0.07 -0.01 0.49 -0.37 -0.01 9 8 -0.04 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 0.00 10 1 0.35 0.16 0.03 -0.23 -0.15 0.00 0.02 -0.02 0.01 11 1 -0.29 -0.19 -0.01 -0.14 -0.10 -0.02 -0.49 -0.38 0.01 12 1 0.11 -0.04 0.04 0.24 -0.19 -0.06 0.02 -0.05 -0.03 13 1 -0.03 -0.14 -0.07 -0.24 0.22 0.03 0.04 -0.11 -0.04 14 6 0.15 -0.01 -0.11 0.15 0.01 0.13 -0.01 -0.12 -0.01 15 6 -0.05 -0.01 0.03 -0.05 0.00 -0.04 0.01 0.03 0.00 16 1 0.07 -0.06 -0.02 0.15 -0.05 0.09 -0.08 0.08 0.08 17 1 0.02 0.16 0.05 0.19 -0.07 -0.07 -0.06 -0.01 0.00 18 1 -0.05 0.19 0.05 -0.08 0.06 0.12 -0.01 -0.02 0.06 19 6 -0.05 0.01 0.04 -0.05 0.00 -0.04 0.00 0.03 0.01 20 1 0.12 0.11 -0.01 0.11 -0.06 0.11 0.07 0.10 -0.04 21 1 -0.06 -0.20 -0.04 -0.07 -0.12 0.13 0.01 0.03 -0.05 22 1 0.07 -0.15 -0.04 0.14 0.12 -0.05 0.06 0.02 -0.01 23 6 -0.05 0.01 0.03 -0.05 -0.01 -0.02 0.00 0.04 0.00 24 1 0.14 -0.05 0.05 0.10 -0.05 -0.03 0.01 0.00 -0.12 25 1 0.00 -0.01 -0.14 0.01 0.06 -0.25 0.02 -0.10 0.00 26 1 0.11 0.01 0.17 0.07 0.09 -0.03 -0.03 -0.06 0.09 27 1 -0.23 0.02 0.06 0.09 0.05 -0.11 0.03 0.24 0.00 28 1 0.07 0.02 0.05 0.25 0.20 -0.07 0.01 -0.03 0.04 29 1 -0.02 0.12 -0.07 -0.19 -0.20 0.04 -0.04 -0.12 0.04 43 44 45 A A A Frequencies -- 1291.9590 1316.3122 1336.7934 Red. masses -- 1.7490 1.4044 1.3886 Frc consts -- 1.7200 1.4337 1.4620 IR Inten -- 1.1892 2.3695 0.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.07 0.02 -0.05 0.05 0.02 -0.03 2 6 -0.10 0.01 0.03 0.02 0.09 -0.01 0.05 0.02 -0.03 3 6 0.03 0.02 0.00 -0.08 0.01 0.05 0.06 -0.03 -0.03 4 6 -0.06 -0.03 -0.03 0.06 0.02 -0.03 -0.05 -0.01 0.02 5 6 0.01 0.01 0.02 0.00 -0.03 -0.01 0.02 0.01 0.02 6 6 -0.07 0.03 -0.03 -0.02 0.00 0.03 -0.04 0.00 0.02 7 1 0.03 -0.07 -0.02 0.27 -0.09 0.05 0.24 -0.09 0.03 8 1 0.31 -0.19 0.03 -0.17 0.06 -0.05 -0.06 -0.01 -0.03 9 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.05 0.04 -0.03 -0.34 -0.14 -0.04 0.31 0.11 0.03 11 1 0.33 0.18 0.04 0.04 -0.01 0.02 -0.07 -0.01 -0.01 12 1 -0.21 0.17 0.03 0.19 -0.19 -0.07 -0.05 0.05 0.02 13 1 0.34 -0.20 0.01 0.36 -0.07 0.05 -0.39 0.15 -0.04 14 6 0.14 -0.02 0.10 -0.01 -0.06 0.00 -0.04 -0.01 0.11 15 6 -0.04 0.00 -0.03 0.01 0.01 0.00 0.01 0.01 -0.03 16 1 0.09 -0.02 0.11 -0.05 0.05 0.05 0.03 0.01 0.04 17 1 0.13 -0.01 -0.04 -0.04 0.01 0.00 0.02 -0.08 -0.04 18 1 -0.06 0.09 0.12 0.00 0.01 0.03 -0.01 -0.07 0.04 19 6 -0.04 0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 -0.03 20 1 0.11 -0.02 0.09 0.05 0.05 -0.02 0.01 -0.03 0.02 21 1 -0.05 -0.13 0.10 0.00 0.04 -0.01 0.00 0.05 0.07 22 1 0.12 0.08 -0.04 0.04 0.03 0.00 0.00 0.10 0.01 23 6 -0.05 0.00 -0.03 0.01 0.01 0.00 0.02 0.00 0.01 24 1 0.10 -0.04 -0.03 -0.04 0.01 -0.04 -0.11 0.00 -0.16 25 1 -0.02 0.02 -0.14 0.01 0.01 0.00 0.05 0.04 -0.14 26 1 0.09 0.06 0.02 -0.02 -0.04 0.03 -0.11 0.04 -0.17 27 1 -0.20 -0.04 0.04 -0.02 -0.47 -0.01 -0.57 -0.04 -0.02 28 1 -0.25 -0.21 0.05 -0.17 -0.15 0.06 -0.09 -0.07 0.02 29 1 0.23 0.18 0.00 -0.41 -0.13 -0.06 -0.32 -0.11 -0.04 46 47 48 A A A Frequencies -- 1358.1496 1368.3102 1385.5890 Red. masses -- 1.4117 1.4596 1.7173 Frc consts -- 1.5343 1.6101 1.9425 IR Inten -- 5.6613 12.7126 5.8487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.01 0.00 0.00 -0.08 -0.10 -0.02 2 6 0.03 0.02 0.04 -0.03 0.09 -0.01 0.02 0.13 0.01 3 6 0.00 -0.02 -0.01 0.02 0.02 0.02 0.05 -0.09 0.02 4 6 0.05 0.02 0.00 -0.09 -0.09 0.01 0.03 0.07 0.00 5 6 -0.01 0.06 -0.02 0.00 0.10 0.01 0.00 -0.08 0.00 6 6 0.11 -0.09 -0.01 0.03 -0.05 -0.01 -0.02 0.07 -0.01 7 1 -0.41 0.13 -0.05 -0.16 0.03 -0.02 0.02 -0.10 0.00 8 1 -0.31 0.13 -0.12 0.00 -0.06 -0.08 0.19 -0.05 0.02 9 8 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 10 1 -0.14 -0.05 -0.01 0.33 0.08 0.03 -0.08 -0.11 -0.01 11 1 -0.23 -0.15 -0.03 0.20 0.03 0.13 -0.18 -0.05 -0.03 12 1 -0.17 0.08 0.00 0.43 -0.22 -0.01 -0.20 0.05 -0.01 13 1 0.12 -0.06 -0.01 -0.30 0.13 0.01 -0.21 0.26 0.01 14 6 -0.02 0.00 0.04 0.01 -0.01 -0.03 0.00 -0.04 0.00 15 6 0.02 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.02 0.01 16 1 -0.06 0.03 0.05 -0.07 0.03 0.02 0.05 -0.01 -0.02 17 1 -0.04 0.04 0.00 -0.01 0.07 0.02 0.01 -0.07 -0.01 18 1 0.00 0.07 0.06 0.01 0.09 -0.01 0.01 -0.11 -0.03 19 6 0.01 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.02 0.00 20 1 0.00 -0.02 0.01 0.09 0.06 -0.03 -0.03 -0.02 0.02 21 1 0.00 0.00 0.04 0.00 0.11 -0.03 -0.01 -0.09 0.01 22 1 -0.02 0.03 0.01 0.07 0.04 0.00 -0.03 -0.04 -0.01 23 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 24 1 -0.02 0.01 -0.02 0.03 -0.01 0.01 0.02 0.00 -0.03 25 1 -0.01 0.00 0.03 0.00 -0.03 -0.01 0.01 -0.07 -0.01 26 1 -0.01 0.01 -0.03 0.01 0.00 0.02 -0.04 -0.01 -0.01 27 1 -0.36 -0.09 0.05 0.27 -0.45 -0.02 -0.06 -0.57 0.01 28 1 -0.42 -0.18 -0.04 -0.21 -0.11 -0.01 0.23 0.07 0.04 29 1 0.33 0.14 0.00 0.13 0.06 0.01 0.38 0.32 -0.01 49 50 51 A A A Frequencies -- 1401.2133 1403.0776 1405.2892 Red. masses -- 1.2843 1.2813 1.5309 Frc consts -- 1.4857 1.4861 1.7813 IR Inten -- 11.2219 7.8740 4.1316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.00 -0.01 0.00 -0.08 -0.04 -0.01 2 6 0.04 -0.01 0.01 -0.01 -0.01 -0.01 0.12 0.00 -0.01 3 6 -0.04 0.02 0.00 0.03 -0.02 0.00 -0.09 0.06 -0.01 4 6 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.02 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 6 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 7 1 -0.03 0.00 0.00 0.06 -0.01 0.01 -0.01 -0.05 0.00 8 1 0.05 -0.01 0.01 0.02 0.01 0.03 0.12 -0.06 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.05 0.01 -0.01 -0.03 -0.01 0.00 0.05 0.08 0.01 11 1 0.05 0.02 -0.01 -0.06 0.00 -0.03 0.16 0.07 0.01 12 1 0.08 -0.04 0.02 -0.16 0.08 0.01 0.43 -0.20 0.05 13 1 0.20 -0.08 0.00 -0.09 0.08 0.00 0.23 -0.11 0.00 14 6 -0.01 0.02 -0.02 0.00 0.03 0.01 -0.03 0.00 0.05 15 6 -0.01 0.01 0.01 0.05 -0.08 -0.06 0.02 -0.01 -0.03 16 1 0.02 -0.02 -0.07 -0.25 0.14 0.30 -0.03 0.03 0.09 17 1 0.03 -0.05 0.00 -0.23 0.38 0.05 -0.13 0.06 0.00 18 1 0.01 -0.02 -0.05 -0.05 0.30 0.29 -0.03 0.00 0.17 19 6 -0.03 -0.08 0.03 -0.03 -0.07 0.02 0.01 0.02 -0.03 20 1 0.17 0.20 -0.20 0.16 0.18 -0.18 -0.01 -0.08 0.09 21 1 0.02 0.31 -0.13 0.01 0.27 -0.07 -0.01 -0.03 0.13 22 1 0.19 0.28 0.06 0.15 0.29 0.06 -0.10 -0.06 -0.01 23 6 0.01 -0.02 0.10 -0.01 0.00 -0.04 0.01 0.01 -0.05 24 1 -0.12 -0.10 -0.38 0.03 0.04 0.16 -0.01 0.06 0.15 25 1 0.09 0.12 -0.36 -0.05 0.01 0.16 -0.04 -0.03 0.17 26 1 -0.13 0.21 -0.33 0.09 -0.06 0.12 0.03 -0.10 0.10 27 1 -0.10 0.02 0.02 0.03 0.00 -0.01 -0.47 0.03 0.00 28 1 0.12 0.07 0.00 0.09 0.05 0.00 0.31 0.16 0.05 29 1 0.18 0.09 0.01 -0.05 0.01 0.00 0.24 0.07 0.00 52 53 54 A A A Frequencies -- 1433.2061 1461.9669 1473.6793 Red. masses -- 1.2350 1.1075 1.0898 Frc consts -- 1.4947 1.3947 1.3945 IR Inten -- 8.3993 9.7826 12.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 -0.05 0.04 -0.02 0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.02 -0.05 -0.04 -0.02 -0.05 -0.03 7 1 0.01 0.01 0.00 0.22 0.41 -0.05 0.21 0.46 -0.05 8 1 0.03 0.00 0.02 0.06 0.13 0.45 0.06 0.14 0.48 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.01 -0.01 0.00 -0.24 0.44 0.06 0.20 -0.43 -0.06 11 1 0.02 0.00 0.01 -0.08 0.15 -0.48 0.07 -0.14 0.44 12 1 0.02 -0.01 -0.02 0.01 -0.03 -0.06 0.02 0.02 0.07 13 1 0.00 -0.01 0.01 -0.07 -0.03 0.01 0.06 0.05 -0.01 14 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.22 0.11 0.21 -0.02 0.00 -0.02 -0.01 0.00 -0.01 17 1 -0.23 0.29 0.04 0.00 -0.02 0.00 0.01 -0.01 0.00 18 1 -0.03 0.24 0.24 0.00 0.02 -0.01 0.00 0.01 -0.01 19 6 0.03 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 -0.18 0.17 0.01 -0.01 0.01 0.02 0.01 -0.01 21 1 -0.01 -0.30 0.09 0.00 0.01 0.00 0.00 0.01 0.04 22 1 -0.18 -0.28 -0.05 0.01 -0.01 -0.01 -0.03 0.01 0.01 23 6 0.01 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.10 -0.07 -0.29 0.02 0.00 0.00 0.01 0.00 0.01 25 1 0.08 0.08 -0.29 0.00 -0.02 0.00 0.00 -0.02 0.00 26 1 -0.12 0.14 -0.24 -0.01 0.00 -0.01 -0.01 0.00 -0.01 27 1 0.14 -0.01 -0.01 0.00 -0.08 0.00 -0.05 0.00 0.00 28 1 0.04 0.02 -0.01 -0.01 -0.03 0.06 0.00 -0.02 0.05 29 1 0.00 0.01 0.01 0.07 -0.03 0.00 0.06 -0.04 0.00 55 56 57 A A A Frequencies -- 1482.8448 1487.7520 1491.1348 Red. masses -- 1.0512 1.0622 1.0629 Frc consts -- 1.3619 1.3853 1.3924 IR Inten -- 1.0918 1.8077 3.5889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.03 -0.02 0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.07 -0.01 -0.01 -0.03 0.00 8 1 0.00 -0.01 0.00 0.01 0.01 0.06 0.00 0.00 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 11 1 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.04 12 1 0.04 0.03 0.16 0.04 0.02 0.14 -0.07 -0.03 -0.20 13 1 0.11 0.13 -0.01 0.07 0.12 -0.01 -0.09 -0.19 0.02 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 15 6 -0.03 -0.02 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 16 1 0.01 0.06 0.35 0.22 -0.05 0.13 -0.09 0.03 0.02 17 1 0.43 0.31 0.01 -0.05 0.12 0.01 0.10 0.01 -0.01 18 1 0.06 -0.02 -0.35 -0.03 -0.23 0.10 0.02 0.10 -0.10 19 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.03 0.01 0.01 20 1 0.05 0.08 -0.10 -0.10 -0.11 0.11 0.05 -0.15 0.23 21 1 -0.01 -0.02 0.23 0.02 0.01 -0.31 0.01 0.14 -0.25 22 1 -0.24 0.07 0.07 0.30 -0.09 -0.08 0.34 -0.18 -0.13 23 6 0.02 0.02 0.01 0.02 -0.02 -0.01 0.03 0.01 0.00 24 1 -0.05 0.08 0.17 -0.36 0.12 0.03 -0.19 0.14 0.22 25 1 0.08 -0.20 -0.18 0.00 0.30 -0.08 0.08 -0.11 -0.23 26 1 -0.29 -0.18 -0.04 0.01 -0.16 0.16 -0.32 -0.27 0.02 27 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 -0.01 0.03 -0.11 -0.07 0.06 -0.35 0.05 -0.05 0.29 29 1 -0.06 0.11 0.00 -0.15 0.34 0.01 0.18 -0.25 -0.01 58 59 60 A A A Frequencies -- 1492.6397 1509.6786 1512.7917 Red. masses -- 1.0601 1.0863 1.0582 Frc consts -- 1.3915 1.4587 1.4268 IR Inten -- 1.1217 3.3043 5.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.04 -0.03 0.01 -0.01 0.01 2 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.03 -0.01 -0.04 -0.03 0.00 0.01 0.01 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 8 1 0.00 -0.01 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.04 0.00 -0.01 0.06 0.01 -0.01 -0.01 0.00 11 1 -0.01 0.01 -0.04 -0.01 0.01 -0.05 0.01 0.00 0.01 12 1 0.03 0.11 0.37 0.07 0.10 0.41 -0.01 -0.03 -0.11 13 1 0.19 0.34 -0.03 0.18 0.39 -0.03 -0.02 -0.11 0.01 14 6 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 0.04 -0.01 15 6 0.02 0.00 0.02 0.00 0.02 -0.02 0.01 0.02 -0.02 16 1 -0.26 0.03 -0.31 0.25 -0.07 0.05 0.23 -0.09 -0.07 17 1 -0.11 -0.27 -0.02 -0.18 0.07 0.02 -0.32 -0.03 0.01 18 1 0.01 0.28 0.02 -0.05 -0.24 0.21 -0.07 -0.21 0.32 19 6 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 20 1 0.30 -0.07 0.23 -0.09 0.03 -0.09 -0.05 0.02 -0.06 21 1 -0.01 0.23 0.14 0.00 -0.08 -0.03 0.00 -0.03 -0.04 22 1 0.05 -0.21 -0.08 -0.03 0.07 0.03 0.01 0.07 0.02 23 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.01 24 1 0.03 0.02 0.07 -0.07 0.03 0.04 0.28 -0.01 0.22 25 1 0.03 -0.11 -0.06 0.02 0.02 -0.07 0.08 -0.50 -0.14 26 1 -0.11 -0.06 -0.03 -0.06 -0.05 0.01 -0.34 -0.08 -0.19 27 1 0.02 0.02 0.00 0.07 0.00 -0.01 0.01 -0.01 0.00 28 1 -0.01 0.04 -0.15 -0.01 -0.11 0.39 -0.06 0.02 -0.18 29 1 -0.10 0.12 0.00 0.19 -0.38 -0.01 -0.12 0.16 0.00 61 62 63 A A A Frequencies -- 1517.2679 1526.7216 1841.0560 Red. masses -- 1.0626 1.0602 11.2456 Frc consts -- 1.4413 1.4560 22.4579 IR Inten -- 5.7533 15.3399 274.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.01 -0.35 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.06 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.19 -0.15 -0.08 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.23 10 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.09 -0.06 0.00 11 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.19 0.15 -0.08 12 1 0.06 0.03 0.19 -0.06 0.01 -0.07 0.02 -0.02 0.03 13 1 0.10 0.15 -0.01 -0.03 -0.04 0.00 0.05 0.01 0.00 14 6 -0.04 0.01 0.03 -0.04 0.00 -0.03 0.00 0.00 0.00 15 6 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 16 1 -0.07 0.05 0.14 0.27 -0.05 0.25 0.00 0.00 0.00 17 1 0.20 0.11 0.00 0.00 0.24 0.03 0.00 0.00 0.00 18 1 0.04 0.04 -0.18 -0.02 -0.31 0.04 0.00 0.00 0.00 19 6 0.00 0.02 0.03 -0.02 0.00 -0.02 0.00 0.00 0.00 20 1 -0.25 -0.14 0.07 0.44 -0.07 0.31 0.00 0.00 0.00 21 1 0.03 -0.06 -0.43 -0.01 0.36 0.21 0.00 0.00 0.00 22 1 0.35 -0.04 -0.08 0.02 -0.32 -0.11 0.00 0.00 0.00 23 6 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.41 -0.15 -0.08 0.15 -0.09 -0.11 0.00 0.00 0.00 25 1 -0.03 -0.27 0.18 -0.03 -0.03 0.13 0.00 0.00 0.00 26 1 0.08 0.23 -0.18 0.12 0.16 -0.07 0.00 0.00 0.00 27 1 -0.06 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 28 1 0.02 0.01 0.00 -0.02 -0.02 0.04 0.02 0.02 0.03 29 1 -0.04 -0.01 0.00 0.01 -0.05 0.00 0.05 -0.01 0.00 64 65 66 A A A Frequencies -- 2990.2334 3034.3394 3037.6769 Red. masses -- 1.0823 1.0664 1.0419 Frc consts -- 5.7018 5.7848 5.6646 IR Inten -- 16.2348 3.0731 12.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 2 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.03 0.00 -0.01 -0.02 7 1 0.00 0.00 0.01 0.02 -0.03 -0.49 -0.01 0.02 0.26 8 1 0.00 0.00 0.00 -0.08 -0.13 0.07 0.04 0.06 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 -0.06 0.71 0.00 -0.01 0.12 11 1 0.00 0.00 0.00 0.12 -0.18 -0.10 0.02 -0.03 -0.01 12 1 0.00 0.00 0.00 -0.03 -0.04 0.02 -0.01 -0.01 0.01 13 1 0.00 0.00 0.12 0.00 -0.01 -0.31 0.00 -0.01 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 1 0.01 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 20 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.09 -0.21 -0.18 21 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.30 0.03 -0.03 22 1 0.01 0.00 0.02 0.01 -0.01 0.02 0.08 -0.08 0.33 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 24 1 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.12 -0.35 0.09 25 1 -0.03 0.00 -0.01 0.05 0.00 0.01 0.42 0.04 0.09 26 1 0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.21 0.28 0.22 27 1 -0.02 0.00 -0.98 0.00 0.00 -0.01 0.00 0.00 -0.06 28 1 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.04 0.06 0.03 29 1 0.00 0.00 0.12 -0.01 0.00 0.24 0.01 0.00 -0.27 67 68 69 A A A Frequencies -- 3038.6815 3040.4211 3043.6650 Red. masses -- 1.0374 1.0580 1.0415 Frc consts -- 5.6436 5.7626 5.6844 IR Inten -- 16.3178 6.6003 8.2995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.01 -0.01 -0.04 0.00 -0.01 -0.02 7 1 -0.01 0.01 0.16 -0.02 0.03 0.51 -0.01 0.02 0.30 8 1 0.03 0.05 -0.02 0.09 0.13 -0.07 0.06 0.10 -0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 -0.04 0.48 0.00 -0.01 0.19 11 1 0.00 0.01 0.00 0.09 -0.13 -0.07 0.04 -0.06 -0.03 12 1 -0.04 -0.07 0.03 -0.01 -0.02 0.01 0.03 0.05 -0.02 13 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 16 1 0.14 0.33 -0.09 -0.07 -0.16 0.04 0.12 0.29 -0.07 17 1 0.04 -0.08 0.45 -0.02 0.03 -0.20 0.04 -0.07 0.39 18 1 -0.34 -0.01 -0.09 0.16 0.00 0.04 -0.29 -0.01 -0.07 19 6 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 20 1 -0.10 0.23 0.19 -0.05 0.13 0.11 0.09 -0.20 -0.17 21 1 0.32 -0.03 0.03 0.18 -0.02 0.02 -0.27 0.03 -0.02 22 1 -0.08 0.09 -0.35 -0.04 0.05 -0.19 0.07 -0.08 0.30 23 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 24 1 -0.06 -0.17 0.04 0.04 0.11 -0.03 0.08 0.23 -0.06 25 1 0.21 0.02 0.04 -0.17 -0.02 -0.04 -0.28 -0.03 -0.06 26 1 -0.11 0.14 0.11 0.08 -0.11 -0.08 0.14 -0.18 -0.15 27 1 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.07 28 1 0.03 -0.05 -0.02 -0.06 0.11 0.04 0.06 -0.10 -0.04 29 1 0.00 0.00 -0.03 0.01 0.00 -0.36 0.00 0.00 0.11 70 71 72 A A A Frequencies -- 3045.9906 3051.9666 3102.2237 Red. masses -- 1.0630 1.0609 1.0999 Frc consts -- 5.8107 5.8224 6.2364 IR Inten -- 5.3670 47.5654 12.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.03 0.05 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.00 0.01 -0.01 4 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.00 7 1 0.01 -0.02 -0.31 -0.01 0.01 0.25 0.00 0.00 -0.06 8 1 -0.08 -0.13 0.06 0.07 0.12 -0.06 -0.04 -0.06 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.18 0.00 -0.02 0.22 0.00 0.00 0.00 11 1 0.06 -0.09 -0.05 0.07 -0.11 -0.06 0.00 -0.01 0.00 12 1 0.11 0.20 -0.09 0.12 0.21 -0.09 -0.05 -0.09 0.03 13 1 0.00 0.01 0.60 0.00 0.02 0.57 0.00 0.00 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 0.03 16 1 0.04 0.09 -0.02 -0.02 -0.05 0.01 0.13 0.32 -0.07 17 1 0.02 -0.03 0.17 -0.01 0.02 -0.13 -0.03 0.04 -0.30 18 1 -0.12 0.00 -0.03 0.07 0.00 0.02 0.10 -0.01 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 -0.01 -0.01 0.03 0.02 -0.02 0.06 0.05 21 1 0.01 0.00 0.00 0.06 0.00 0.01 -0.03 0.00 0.00 22 1 0.00 0.00 -0.02 -0.02 0.02 -0.09 0.01 -0.01 0.04 23 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 24 1 -0.02 -0.06 0.02 -0.04 -0.12 0.03 -0.04 -0.15 0.04 25 1 0.01 0.00 0.00 0.21 0.02 0.05 -0.17 -0.01 -0.04 26 1 0.02 -0.02 -0.02 -0.08 0.10 0.08 -0.01 0.01 0.01 27 1 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.05 28 1 -0.11 0.20 0.08 0.12 -0.21 -0.08 0.36 -0.63 -0.21 29 1 0.02 -0.01 -0.53 -0.02 0.01 0.50 0.00 0.01 -0.32 73 74 75 A A A Frequencies -- 3106.6892 3110.6328 3111.1833 Red. masses -- 1.1007 1.1013 1.1014 Frc consts -- 6.2591 6.2785 6.2811 IR Inten -- 5.1264 19.5913 19.6583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.02 0.01 0.03 -0.02 0.01 0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.02 0.03 0.01 0.04 -0.07 -0.03 0.04 -0.06 -0.03 12 1 0.21 0.38 -0.15 -0.17 -0.31 0.12 -0.16 -0.29 0.12 13 1 0.00 -0.01 -0.14 0.00 0.01 0.17 0.00 0.01 0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 0.01 -0.04 16 1 -0.01 -0.02 0.00 0.00 -0.02 0.01 -0.04 -0.07 0.01 17 1 0.00 -0.01 0.03 -0.01 0.02 -0.13 0.03 -0.06 0.39 18 1 0.03 0.00 0.01 -0.23 0.00 -0.05 0.42 0.01 0.09 19 6 -0.03 0.02 0.02 -0.03 -0.01 -0.06 0.05 -0.02 0.00 20 1 0.09 -0.22 -0.18 -0.11 0.24 0.18 -0.06 0.18 0.15 21 1 0.25 -0.02 0.03 0.35 -0.03 0.02 -0.45 0.03 -0.04 22 1 -0.02 0.02 -0.07 0.13 -0.15 0.57 -0.03 0.03 -0.15 23 6 0.07 -0.01 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.01 24 1 -0.02 -0.12 0.03 -0.03 -0.11 0.03 -0.04 -0.14 0.04 25 1 -0.56 -0.06 -0.13 -0.24 -0.03 -0.06 -0.32 -0.03 -0.08 26 1 -0.25 0.34 0.28 -0.09 0.13 0.11 -0.12 0.16 0.13 27 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 28 1 -0.01 0.02 0.01 -0.08 0.14 0.05 -0.02 0.04 0.01 29 1 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.04 76 77 78 A A A Frequencies -- 3116.2279 3118.4236 3120.1347 Red. masses -- 1.1000 1.0980 1.1010 Frc consts -- 6.2939 6.2911 6.3151 IR Inten -- 52.8009 9.2020 15.6208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.03 -0.05 -0.05 -0.02 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.02 7 1 0.00 0.00 -0.02 0.00 -0.01 -0.13 0.00 -0.01 -0.09 8 1 -0.01 -0.01 0.00 0.19 0.30 -0.13 0.14 0.22 -0.10 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.03 0.27 0.00 0.02 -0.16 11 1 -0.01 0.02 0.01 -0.40 0.61 0.29 0.21 -0.32 -0.15 12 1 0.05 0.09 -0.04 0.04 0.07 -0.03 0.01 0.03 -0.01 13 1 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 -0.17 0.03 0.02 0.04 -0.01 0.02 0.05 -0.01 17 1 0.04 -0.08 0.48 0.00 0.00 -0.01 0.00 0.00 -0.02 18 1 0.49 0.01 0.11 0.02 0.00 0.01 0.02 0.00 0.00 19 6 -0.04 0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 20 1 0.00 -0.03 -0.03 -0.04 0.10 0.08 0.04 -0.09 -0.07 21 1 0.45 -0.04 0.03 -0.05 0.00 -0.01 0.05 0.00 0.01 22 1 0.07 -0.08 0.32 0.01 -0.02 0.05 -0.01 0.01 -0.05 23 6 -0.02 0.01 0.01 0.01 0.03 0.00 0.01 0.07 0.01 24 1 0.00 0.02 0.00 -0.08 -0.24 0.07 -0.20 -0.61 0.17 25 1 0.16 0.02 0.04 -0.07 0.00 -0.01 -0.12 0.00 -0.03 26 1 0.08 -0.11 -0.09 0.08 -0.10 -0.09 0.24 -0.29 -0.25 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.12 -0.21 -0.07 -0.03 0.05 0.02 -0.06 0.10 0.03 29 1 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.08 79 80 81 A A A Frequencies -- 3120.8500 3122.0962 3123.2886 Red. masses -- 1.0998 1.0993 1.0999 Frc consts -- 6.3112 6.3135 6.3215 IR Inten -- 14.9425 22.2637 19.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.02 -0.04 0.03 0.01 0.01 -0.01 4 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 -0.03 -0.31 0.00 0.00 -0.02 0.00 0.00 0.05 8 1 0.40 0.63 -0.28 0.03 0.05 -0.02 -0.03 -0.05 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.07 0.00 0.01 -0.11 0.00 0.00 0.03 11 1 0.10 -0.16 -0.08 0.09 -0.14 -0.07 -0.02 0.04 0.02 12 1 -0.05 -0.09 0.04 0.26 0.46 -0.18 -0.08 -0.14 0.06 13 1 0.00 0.00 0.03 -0.01 -0.01 -0.20 0.00 0.00 0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.05 -0.05 0.02 16 1 0.01 0.02 0.00 0.09 0.23 -0.05 0.25 0.62 -0.15 17 1 0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.03 0.02 -0.15 18 1 0.01 0.00 0.00 0.16 0.00 0.04 0.44 -0.01 0.11 19 6 -0.01 0.01 0.01 0.03 -0.03 -0.05 -0.02 0.01 0.01 20 1 0.03 -0.07 -0.06 -0.19 0.44 0.35 0.07 -0.17 -0.14 21 1 0.04 0.00 0.01 -0.23 0.01 -0.03 0.19 -0.01 0.02 22 1 -0.01 0.01 -0.03 0.06 -0.07 0.24 -0.01 0.01 -0.02 23 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 24 1 0.11 0.32 -0.09 0.03 0.09 -0.03 0.03 0.08 -0.03 25 1 0.08 0.00 0.02 0.05 0.00 0.01 0.06 0.00 0.02 26 1 -0.11 0.14 0.12 -0.01 0.02 0.02 -0.01 0.02 0.01 27 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 28 1 0.03 -0.05 -0.02 -0.06 0.10 0.03 -0.17 0.30 0.10 29 1 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 154.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.233242792.215893086.73395 X 0.99997 -0.00032 0.00750 Y 0.00032 1.00000 -0.00016 Z -0.00750 0.00016 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10611 0.03102 0.02806 Rotational constants (GHZ): 2.21106 0.64635 0.58468 Zero-point vibrational energy 693664.1 (Joules/Mol) 165.78969 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.90 82.11 216.95 231.14 285.09 (Kelvin) 333.53 372.56 419.69 443.23 479.89 507.84 559.64 606.15 613.32 634.50 689.23 741.66 773.16 988.22 1097.39 1103.89 1139.45 1230.44 1312.13 1349.15 1360.93 1366.08 1376.66 1389.86 1446.56 1492.82 1502.17 1513.77 1550.48 1626.23 1634.80 1717.51 1725.38 1800.43 1803.62 1830.39 1839.04 1858.84 1893.88 1923.35 1954.07 1968.69 1993.55 2016.03 2018.71 2021.90 2062.06 2103.44 2120.29 2133.48 2140.54 2145.41 2147.57 2172.09 2176.57 2183.01 2196.61 2648.87 4302.27 4365.73 4370.53 4371.98 4374.48 4379.15 4382.50 4391.09 4463.40 4469.83 4475.50 4476.29 4483.55 4486.71 4489.17 4490.20 4491.99 4493.71 Zero-point correction= 0.264203 (Hartree/Particle) Thermal correction to Energy= 0.276099 Thermal correction to Enthalpy= 0.277043 Thermal correction to Gibbs Free Energy= 0.226298 Sum of electronic and zero-point Energies= -466.798282 Sum of electronic and thermal Energies= -466.786386 Sum of electronic and thermal Enthalpies= -466.785442 Sum of electronic and thermal Free Energies= -466.836187 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.254 46.390 106.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 30.332 Vibrational 171.477 40.428 35.461 Vibration 1 0.593 1.985 6.368 Vibration 2 0.596 1.975 4.556 Vibration 3 0.618 1.902 2.662 Vibration 4 0.622 1.891 2.542 Vibration 5 0.637 1.842 2.150 Vibration 6 0.653 1.792 1.865 Vibration 7 0.668 1.748 1.669 Vibration 8 0.687 1.689 1.464 Vibration 9 0.698 1.658 1.373 Vibration 10 0.715 1.609 1.243 Vibration 11 0.729 1.569 1.153 Vibration 12 0.757 1.494 1.004 Vibration 13 0.784 1.424 0.888 Vibration 14 0.788 1.413 0.871 Vibration 15 0.801 1.381 0.823 Vibration 16 0.835 1.297 0.713 Vibration 17 0.871 1.216 0.621 Vibration 18 0.892 1.167 0.571 Q Log10(Q) Ln(Q) Total Bot 0.813283-104 -104.089759 -239.675526 Total V=0 0.272135D+18 17.434784 40.145074 Vib (Bot) 0.113882-117 -117.943547 -271.575052 Vib (Bot) 1 0.905839D+01 0.957051 2.203692 Vib (Bot) 2 0.361957D+01 0.558657 1.286356 Vib (Bot) 3 0.134445D+01 0.128545 0.295985 Vib (Bot) 4 0.125819D+01 0.099745 0.229671 Vib (Bot) 5 0.100701D+01 0.003032 0.006982 Vib (Bot) 6 0.848955D+00 -0.071115 -0.163749 Vib (Bot) 7 0.750483D+00 -0.124659 -0.287039 Vib (Bot) 8 0.654980D+00 -0.183772 -0.423151 Vib (Bot) 9 0.614513D+00 -0.211469 -0.486925 Vib (Bot) 10 0.558973D+00 -0.252609 -0.581655 Vib (Bot) 11 0.521698D+00 -0.282581 -0.650666 Vib (Bot) 12 0.461898D+00 -0.335454 -0.772412 Vib (Bot) 13 0.416367D+00 -0.380524 -0.876188 Vib (Bot) 14 0.409924D+00 -0.387296 -0.891783 Vib (Bot) 15 0.391690D+00 -0.407058 -0.937286 Vib (Bot) 16 0.349419D+00 -0.456654 -1.051485 Vib (Bot) 17 0.314430D+00 -0.502476 -1.156993 Vib (Bot) 18 0.295562D+00 -0.529352 -1.218877 Vib (V=0) 0.381062D+04 3.580996 8.245548 Vib (V=0) 1 0.957218D+01 0.981011 2.258861 Vib (V=0) 2 0.415394D+01 0.618461 1.424058 Vib (V=0) 3 0.193441D+01 0.286550 0.659805 Vib (V=0) 4 0.185389D+01 0.268085 0.617289 Vib (V=0) 5 0.162431D+01 0.210668 0.485080 Vib (V=0) 6 0.148525D+01 0.171801 0.395585 Vib (V=0) 7 0.140179D+01 0.146683 0.337750 Vib (V=0) 8 0.132401D+01 0.121892 0.280668 Vib (V=0) 9 0.129223D+01 0.111339 0.256368 Vib (V=0) 10 0.124997D+01 0.096899 0.223117 Vib (V=0) 11 0.122261D+01 0.087289 0.200990 Vib (V=0) 12 0.118070D+01 0.072139 0.166106 Vib (V=0) 13 0.115066D+01 0.060948 0.140338 Vib (V=0) 14 0.114656D+01 0.059396 0.136765 Vib (V=0) 15 0.113515D+01 0.055055 0.126768 Vib (V=0) 16 0.110999D+01 0.045321 0.104355 Vib (V=0) 17 0.109065D+01 0.037685 0.086773 Vib (V=0) 18 0.108082D+01 0.033755 0.077724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752160D+08 7.876310 18.135875 Rotational 0.949462D+06 5.977478 13.763651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002441 0.000003520 -0.000001317 2 6 -0.000000821 0.000000641 0.000000500 3 6 0.000002489 0.000005028 -0.000001976 4 6 0.000010237 0.000006775 -0.000014940 5 6 -0.000002445 0.000010446 -0.000003674 6 6 0.000007498 0.000007897 -0.000006795 7 1 0.000005086 0.000005783 -0.000006913 8 1 -0.000001065 0.000011335 -0.000004254 9 8 0.000001469 0.000019099 -0.000009485 10 1 0.000009783 0.000005579 -0.000009178 11 1 0.000005459 0.000010788 -0.000010031 12 1 0.000005347 0.000000509 -0.000004006 13 1 -0.000001297 0.000005364 -0.000001739 14 6 -0.000002150 -0.000005979 0.000004788 15 6 -0.000000934 -0.000011422 0.000005589 16 1 -0.000003645 -0.000007294 0.000006372 17 1 0.000002881 -0.000011799 0.000003913 18 1 -0.000003476 -0.000013594 0.000009227 19 6 0.000000887 -0.000010117 0.000003964 20 1 0.000000139 -0.000006721 0.000003011 21 1 0.000000181 -0.000013702 0.000006555 22 1 0.000005800 -0.000010709 0.000001359 23 6 -0.000008451 -0.000001595 0.000007172 24 1 -0.000009899 -0.000000575 0.000007184 25 1 -0.000009079 -0.000006626 0.000009425 26 1 -0.000008815 0.000001078 0.000005292 27 1 0.000005837 -0.000003045 -0.000002592 28 1 -0.000002652 0.000002074 0.000001636 29 1 -0.000005924 0.000007263 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019099 RMS 0.000006826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004744 RMS 0.000000716 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00022 0.00187 0.00254 0.00320 0.00397 Eigenvalues --- 0.00485 0.00584 0.01392 0.01607 0.03133 Eigenvalues --- 0.03600 0.03718 0.03919 0.03941 0.04130 Eigenvalues --- 0.04233 0.04439 0.04490 0.04520 0.04585 Eigenvalues --- 0.04620 0.04675 0.04727 0.04910 0.04974 Eigenvalues --- 0.05079 0.05373 0.05976 0.06479 0.06980 Eigenvalues --- 0.07172 0.07389 0.07653 0.07812 0.08452 Eigenvalues --- 0.10772 0.11814 0.11843 0.12426 0.12521 Eigenvalues --- 0.13478 0.13910 0.14198 0.14369 0.14447 Eigenvalues --- 0.15451 0.17814 0.18251 0.18439 0.20721 Eigenvalues --- 0.21175 0.21342 0.23857 0.24893 0.27175 Eigenvalues --- 0.27668 0.28101 0.28456 0.28569 0.29649 Eigenvalues --- 0.29794 0.31852 0.33023 0.33131 0.33186 Eigenvalues --- 0.33237 0.33487 0.33554 0.33653 0.33683 Eigenvalues --- 0.33808 0.33881 0.33903 0.34332 0.34374 Eigenvalues --- 0.34464 0.34519 0.34553 0.34912 0.35367 Eigenvalues --- 0.88687 Angle between quadratic step and forces= 84.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024828 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89865 0.00000 0.00000 0.00000 0.00000 2.89865 R2 2.90015 0.00000 0.00000 0.00001 0.00001 2.90016 R3 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R4 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R5 2.89901 0.00000 0.00000 0.00001 0.00001 2.89901 R6 2.93937 0.00000 0.00000 -0.00001 -0.00001 2.93936 R7 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 R8 2.90378 0.00000 0.00000 0.00001 0.00001 2.90380 R9 2.05971 0.00000 0.00000 0.00000 0.00000 2.05971 R10 2.06964 0.00000 0.00000 0.00000 0.00000 2.06964 R11 2.85690 0.00000 0.00000 -0.00002 -0.00002 2.85687 R12 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R13 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 R14 2.85688 0.00000 0.00000 -0.00002 -0.00002 2.85686 R15 2.27826 0.00000 0.00000 0.00000 0.00000 2.27826 R16 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 R17 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 R18 2.89908 0.00000 0.00000 0.00000 0.00000 2.89908 R19 2.89836 0.00000 0.00000 0.00000 0.00000 2.89836 R20 2.89632 0.00000 0.00000 0.00000 0.00000 2.89632 R21 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R22 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R23 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R24 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R27 2.06246 0.00000 0.00000 0.00000 0.00000 2.06246 R28 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R29 2.06422 0.00000 0.00000 0.00000 0.00000 2.06421 A1 1.95442 0.00000 0.00000 -0.00001 -0.00001 1.95441 A2 1.94137 0.00000 0.00000 -0.00001 -0.00001 1.94137 A3 1.90398 0.00000 0.00000 0.00001 0.00001 1.90399 A4 1.90233 0.00000 0.00000 -0.00001 -0.00001 1.90232 A5 1.89440 0.00000 0.00000 0.00001 0.00001 1.89440 A6 1.86462 0.00000 0.00000 0.00001 0.00001 1.86463 A7 1.89675 0.00000 0.00000 0.00001 0.00001 1.89676 A8 1.97495 0.00000 0.00000 0.00002 0.00002 1.97497 A9 1.87833 0.00000 0.00000 -0.00001 -0.00001 1.87832 A10 1.98944 0.00000 0.00000 0.00000 0.00000 1.98944 A11 1.86734 0.00000 0.00000 -0.00001 -0.00001 1.86733 A12 1.85031 0.00000 0.00000 -0.00001 -0.00001 1.85030 A13 1.95502 0.00000 0.00000 -0.00001 -0.00001 1.95501 A14 1.93565 0.00000 0.00000 0.00001 0.00001 1.93565 A15 1.91236 0.00000 0.00000 0.00000 0.00000 1.91237 A16 1.88882 0.00000 0.00000 0.00001 0.00001 1.88883 A17 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90271 A18 1.86683 0.00000 0.00000 0.00000 0.00000 1.86684 A19 1.95141 0.00000 0.00000 -0.00004 -0.00004 1.95138 A20 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89885 A21 1.95415 0.00000 0.00000 -0.00001 -0.00001 1.95414 A22 1.87166 0.00000 0.00000 0.00004 0.00004 1.87169 A23 1.89750 0.00000 0.00000 0.00001 0.00001 1.89751 A24 1.88742 0.00000 0.00000 0.00001 0.00001 1.88743 A25 2.00124 0.00000 0.00000 0.00001 0.00001 2.00125 A26 2.14055 0.00000 0.00000 -0.00001 -0.00001 2.14055 A27 2.14124 0.00000 0.00000 -0.00001 -0.00001 2.14123 A28 1.92779 0.00000 0.00000 -0.00001 -0.00001 1.92778 A29 1.90619 0.00000 0.00000 -0.00002 -0.00002 1.90618 A30 1.95703 0.00000 0.00000 0.00000 0.00000 1.95704 A31 1.88214 0.00000 0.00000 0.00001 0.00001 1.88215 A32 1.89761 0.00000 0.00000 0.00001 0.00001 1.89762 A33 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A34 1.91015 0.00000 0.00000 0.00001 0.00001 1.91015 A35 1.92262 0.00000 0.00000 -0.00003 -0.00003 1.92259 A36 1.95417 0.00000 0.00000 0.00001 0.00001 1.95418 A37 1.87791 0.00000 0.00000 0.00001 0.00001 1.87793 A38 1.89874 0.00000 0.00000 -0.00002 -0.00002 1.89872 A39 1.89852 0.00000 0.00000 0.00001 0.00001 1.89854 A40 1.95956 0.00000 0.00000 -0.00001 -0.00001 1.95955 A41 1.93497 0.00000 0.00000 0.00002 0.00002 1.93498 A42 1.92166 0.00000 0.00000 -0.00001 -0.00001 1.92165 A43 1.88892 0.00000 0.00000 0.00001 0.00001 1.88893 A44 1.87385 0.00000 0.00000 -0.00002 -0.00002 1.87384 A45 1.88216 0.00000 0.00000 0.00000 0.00000 1.88216 A46 1.95398 0.00000 0.00000 0.00001 0.00001 1.95399 A47 1.91909 0.00000 0.00000 0.00001 0.00001 1.91910 A48 1.93986 0.00000 0.00000 0.00000 0.00000 1.93985 A49 1.87579 0.00000 0.00000 -0.00001 -0.00001 1.87578 A50 1.88997 0.00000 0.00000 0.00000 0.00000 1.88997 A51 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A52 1.94890 0.00000 0.00000 0.00000 0.00000 1.94891 A53 1.91659 0.00000 0.00000 0.00000 0.00000 1.91659 A54 1.95145 0.00000 0.00000 0.00001 0.00001 1.95145 A55 1.87727 0.00000 0.00000 0.00000 0.00000 1.87726 A56 1.88963 0.00000 0.00000 0.00000 0.00000 1.88963 A57 1.87706 0.00000 0.00000 -0.00001 -0.00001 1.87706 D1 1.02760 0.00000 0.00000 -0.00003 -0.00003 1.02758 D2 -3.02710 0.00000 0.00000 -0.00001 -0.00001 -3.02711 D3 -0.98879 0.00000 0.00000 -0.00002 -0.00002 -0.98881 D4 -3.12219 0.00000 0.00000 -0.00005 -0.00005 -3.12224 D5 -0.89371 0.00000 0.00000 -0.00003 -0.00003 -0.89375 D6 1.14460 0.00000 0.00000 -0.00004 -0.00004 1.14456 D7 -1.06974 0.00000 0.00000 -0.00004 -0.00004 -1.06977 D8 1.15874 0.00000 0.00000 -0.00002 -0.00002 1.15872 D9 -3.08613 0.00000 0.00000 -0.00003 -0.00003 -3.08616 D10 -0.97289 0.00000 0.00000 0.00002 0.00002 -0.97288 D11 1.09428 0.00000 0.00000 0.00002 0.00002 1.09430 D12 -3.09236 0.00000 0.00000 0.00001 0.00001 -3.09235 D13 -3.12841 0.00000 0.00000 0.00003 0.00003 -3.12838 D14 -1.06124 0.00000 0.00000 0.00004 0.00004 -1.06120 D15 1.03531 0.00000 0.00000 0.00003 0.00003 1.03533 D16 1.13003 0.00000 0.00000 0.00003 0.00003 1.13006 D17 -3.08598 0.00000 0.00000 0.00003 0.00003 -3.08595 D18 -0.98944 0.00000 0.00000 0.00002 0.00002 -0.98942 D19 -0.99311 0.00000 0.00000 -0.00001 -0.00001 -0.99312 D20 -3.10547 0.00000 0.00000 -0.00002 -0.00002 -3.10549 D21 1.12078 0.00000 0.00000 -0.00003 -0.00003 1.12074 D22 3.06985 0.00000 0.00000 -0.00004 -0.00004 3.06981 D23 0.95749 0.00000 0.00000 -0.00005 -0.00005 0.95744 D24 -1.09945 0.00000 0.00000 -0.00006 -0.00006 -1.09951 D25 1.03038 0.00000 0.00000 -0.00002 -0.00002 1.03036 D26 -1.08197 0.00000 0.00000 -0.00003 -0.00003 -1.08201 D27 -3.13891 0.00000 0.00000 -0.00004 -0.00004 -3.13896 D28 1.19292 0.00000 0.00000 -0.00033 -0.00033 1.19259 D29 -3.02893 0.00000 0.00000 -0.00033 -0.00033 -3.02926 D30 -0.91386 0.00000 0.00000 -0.00032 -0.00032 -0.91418 D31 -2.91114 0.00000 0.00000 -0.00031 -0.00031 -2.91145 D32 -0.84981 0.00000 0.00000 -0.00031 -0.00031 -0.85011 D33 1.26526 0.00000 0.00000 -0.00030 -0.00030 1.26496 D34 -0.86183 0.00000 0.00000 -0.00032 -0.00032 -0.86215 D35 1.19951 0.00000 0.00000 -0.00032 -0.00032 1.19918 D36 -2.96861 0.00000 0.00000 -0.00032 -0.00032 -2.96893 D37 0.91847 0.00000 0.00000 0.00004 0.00004 0.91851 D38 -1.14542 0.00000 0.00000 0.00003 0.00003 -1.14540 D39 3.05269 0.00000 0.00000 0.00002 0.00002 3.05271 D40 3.05767 0.00000 0.00000 0.00005 0.00005 3.05772 D41 0.99378 0.00000 0.00000 0.00003 0.00003 0.99381 D42 -1.09129 0.00000 0.00000 0.00003 0.00003 -1.09126 D43 -1.20098 0.00000 0.00000 0.00005 0.00005 -1.20092 D44 3.01832 0.00000 0.00000 0.00004 0.00004 3.01836 D45 0.93325 0.00000 0.00000 0.00003 0.00003 0.93328 D46 -0.86965 0.00000 0.00000 -0.00007 -0.00007 -0.86972 D47 2.25337 0.00000 0.00000 -0.00014 -0.00014 2.25323 D48 1.21039 0.00000 0.00000 -0.00008 -0.00008 1.21031 D49 -1.94978 0.00000 0.00000 -0.00014 -0.00014 -1.94993 D50 -3.03597 0.00000 0.00000 -0.00005 -0.00005 -3.03602 D51 0.08704 0.00000 0.00000 -0.00011 -0.00011 0.08693 D52 0.89051 0.00000 0.00000 0.00005 0.00005 0.89056 D53 -1.19130 0.00000 0.00000 0.00007 0.00007 -1.19123 D54 3.04481 0.00000 0.00000 0.00006 0.00006 3.04486 D55 -2.23250 0.00000 0.00000 0.00011 0.00011 -2.23238 D56 1.96888 0.00000 0.00000 0.00013 0.00013 1.96901 D57 -0.07820 0.00000 0.00000 0.00012 0.00012 -0.07808 D58 -1.07792 0.00000 0.00000 -0.00041 -0.00041 -1.07833 D59 1.03721 0.00000 0.00000 -0.00038 -0.00038 1.03683 D60 3.11853 0.00000 0.00000 -0.00037 -0.00037 3.11816 D61 3.11623 0.00000 0.00000 -0.00038 -0.00038 3.11585 D62 -1.05181 0.00000 0.00000 -0.00036 -0.00036 -1.05218 D63 1.02951 0.00000 0.00000 -0.00035 -0.00035 1.02915 D64 1.06225 0.00000 0.00000 -0.00040 -0.00040 1.06185 D65 -3.10580 0.00000 0.00000 -0.00038 -0.00038 -3.10617 D66 -1.02448 0.00000 0.00000 -0.00037 -0.00037 -1.02485 D67 1.24779 0.00000 0.00000 -0.00002 -0.00002 1.24778 D68 -2.95157 0.00000 0.00000 -0.00002 -0.00002 -2.95159 D69 -0.86828 0.00000 0.00000 -0.00001 -0.00001 -0.86830 D70 -2.95431 0.00000 0.00000 -0.00002 -0.00002 -2.95433 D71 -0.87049 0.00000 0.00000 -0.00002 -0.00002 -0.87051 D72 1.21280 0.00000 0.00000 -0.00001 -0.00001 1.21278 D73 -0.90019 0.00000 0.00000 -0.00002 -0.00002 -0.90021 D74 1.18364 0.00000 0.00000 -0.00002 -0.00002 1.18361 D75 -3.01626 0.00000 0.00000 -0.00002 -0.00002 -3.01628 D76 1.16176 0.00000 0.00000 -0.00018 -0.00018 1.16158 D77 -3.04065 0.00000 0.00000 -0.00018 -0.00018 -3.04084 D78 -0.95852 0.00000 0.00000 -0.00018 -0.00018 -0.95870 D79 -0.95163 0.00000 0.00000 -0.00018 -0.00018 -0.95181 D80 1.12914 0.00000 0.00000 -0.00018 -0.00018 1.12896 D81 -3.07191 0.00000 0.00000 -0.00019 -0.00019 -3.07209 D82 -2.99250 0.00000 0.00000 -0.00019 -0.00019 -2.99269 D83 -0.91173 0.00000 0.00000 -0.00020 -0.00020 -0.91193 D84 1.17041 0.00000 0.00000 -0.00020 -0.00020 1.17021 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.757068D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5339 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5347 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5554 -DE/DX = 0.0 ! ! R7 R(2,27) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5366 -DE/DX = 0.0 ! ! R9 R(3,12) 1.09 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0952 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5118 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,11) 1.0894 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2056 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0894 -DE/DX = 0.0 ! ! R18 R(14,15) 1.5341 -DE/DX = 0.0 ! ! R19 R(14,19) 1.5337 -DE/DX = 0.0 ! ! R20 R(14,23) 1.5327 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0931 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0925 -DE/DX = 0.0 ! ! R24 R(19,20) 1.091 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0923 -DE/DX = 0.0 ! ! R26 R(19,22) 1.094 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0914 -DE/DX = 0.0 ! ! R28 R(23,25) 1.0926 -DE/DX = 0.0 ! ! R29 R(23,26) 1.0923 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9798 -DE/DX = 0.0 ! ! A2 A(2,1,28) 111.2325 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.0901 -DE/DX = 0.0 ! ! A4 A(6,1,28) 108.9952 -DE/DX = 0.0 ! ! A5 A(6,1,29) 108.5409 -DE/DX = 0.0 ! ! A6 A(28,1,29) 106.835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6758 -DE/DX = 0.0 ! ! A8 A(1,2,14) 113.1562 -DE/DX = 0.0 ! ! A9 A(1,2,27) 107.6203 -DE/DX = 0.0 ! ! A10 A(3,2,14) 113.9866 -DE/DX = 0.0 ! ! A11 A(3,2,27) 106.9906 -DE/DX = 0.0 ! ! A12 A(14,2,27) 106.0149 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0144 -DE/DX = 0.0 ! ! A14 A(2,3,12) 110.9045 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.5704 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.2213 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.0183 -DE/DX = 0.0 ! ! A18 A(12,3,13) 106.9616 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8078 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.7961 -DE/DX = 0.0 ! ! A21 A(3,4,11) 111.9646 -DE/DX = 0.0 ! ! A22 A(5,4,10) 107.2381 -DE/DX = 0.0 ! ! A23 A(5,4,11) 108.7187 -DE/DX = 0.0 ! ! A24 A(10,4,11) 108.141 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.6624 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.6446 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.6841 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.4541 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.2169 -DE/DX = 0.0 ! ! A30 A(1,6,8) 112.1298 -DE/DX = 0.0 ! ! A31 A(5,6,7) 107.8384 -DE/DX = 0.0 ! ! A32 A(5,6,8) 108.7252 -DE/DX = 0.0 ! ! A33 A(7,6,8) 108.3605 -DE/DX = 0.0 ! ! A34 A(2,14,15) 109.4433 -DE/DX = 0.0 ! ! A35 A(2,14,19) 110.1579 -DE/DX = 0.0 ! ! A36 A(2,14,23) 111.9658 -DE/DX = 0.0 ! ! A37 A(15,14,19) 107.5965 -DE/DX = 0.0 ! ! A38 A(15,14,23) 108.7896 -DE/DX = 0.0 ! ! A39 A(19,14,23) 108.7774 -DE/DX = 0.0 ! ! A40 A(14,15,16) 112.2744 -DE/DX = 0.0 ! ! A41 A(14,15,17) 110.8654 -DE/DX = 0.0 ! ! A42 A(14,15,18) 110.103 -DE/DX = 0.0 ! ! A43 A(16,15,17) 108.2269 -DE/DX = 0.0 ! ! A44 A(16,15,18) 107.3637 -DE/DX = 0.0 ! ! A45 A(17,15,18) 107.8396 -DE/DX = 0.0 ! ! A46 A(14,19,20) 111.9547 -DE/DX = 0.0 ! ! A47 A(14,19,21) 109.9559 -DE/DX = 0.0 ! ! A48 A(14,19,22) 111.1456 -DE/DX = 0.0 ! ! A49 A(20,19,21) 107.4749 -DE/DX = 0.0 ! ! A50 A(20,19,22) 108.2872 -DE/DX = 0.0 ! ! A51 A(21,19,22) 107.8637 -DE/DX = 0.0 ! ! A52 A(14,23,24) 111.6639 -DE/DX = 0.0 ! ! A53 A(14,23,25) 109.8124 -DE/DX = 0.0 ! ! A54 A(14,23,26) 111.8098 -DE/DX = 0.0 ! ! A55 A(24,23,25) 107.5594 -DE/DX = 0.0 ! ! A56 A(24,23,26) 108.2681 -DE/DX = 0.0 ! ! A57 A(25,23,26) 107.5479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.8774 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -173.4402 -DE/DX = 0.0 ! ! D3 D(6,1,2,27) -56.6534 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -178.8886 -DE/DX = 0.0 ! ! D5 D(28,1,2,14) -51.2061 -DE/DX = 0.0 ! ! D6 D(28,1,2,27) 65.5807 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -61.2913 -DE/DX = 0.0 ! ! D8 D(29,1,2,14) 66.3911 -DE/DX = 0.0 ! ! D9 D(29,1,2,27) -176.8221 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -55.7426 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 62.6979 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -177.1791 -DE/DX = 0.0 ! ! D13 D(28,1,6,5) -179.2448 -DE/DX = 0.0 ! ! D14 D(28,1,6,7) -60.8044 -DE/DX = 0.0 ! ! D15 D(28,1,6,8) 59.3187 -DE/DX = 0.0 ! ! D16 D(29,1,6,5) 64.746 -DE/DX = 0.0 ! ! D17 D(29,1,6,7) -176.8136 -DE/DX = 0.0 ! ! D18 D(29,1,6,8) -56.6905 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -56.9011 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -177.9304 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 64.2157 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) 175.8895 -DE/DX = 0.0 ! ! D23 D(14,2,3,12) 54.8603 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) -62.9936 -DE/DX = 0.0 ! ! D25 D(27,2,3,4) 59.0367 -DE/DX = 0.0 ! ! D26 D(27,2,3,12) -61.9926 -DE/DX = 0.0 ! ! D27 D(27,2,3,13) -179.8465 -DE/DX = 0.0 ! ! D28 D(1,2,14,15) 68.3495 -DE/DX = 0.0 ! ! D29 D(1,2,14,19) -173.5447 -DE/DX = 0.0 ! ! D30 D(1,2,14,23) -52.3601 -DE/DX = 0.0 ! ! D31 D(3,2,14,15) -166.796 -DE/DX = 0.0 ! ! D32 D(3,2,14,19) -48.6903 -DE/DX = 0.0 ! ! D33 D(3,2,14,23) 72.4943 -DE/DX = 0.0 ! ! D34 D(27,2,14,15) -49.3791 -DE/DX = 0.0 ! ! D35 D(27,2,14,19) 68.7266 -DE/DX = 0.0 ! ! D36 D(27,2,14,23) -170.0888 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 52.6242 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -65.6279 -DE/DX = 0.0 ! ! D39 D(2,3,4,11) 174.9063 -DE/DX = 0.0 ! ! D40 D(12,3,4,5) 175.1915 -DE/DX = 0.0 ! ! D41 D(12,3,4,10) 56.9394 -DE/DX = 0.0 ! ! D42 D(12,3,4,11) -62.5264 -DE/DX = 0.0 ! ! D43 D(13,3,4,5) -68.8108 -DE/DX = 0.0 ! ! D44 D(13,3,4,10) 172.9371 -DE/DX = 0.0 ! ! D45 D(13,3,4,11) 53.4712 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -49.8272 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) 129.1084 -DE/DX = 0.0 ! ! D48 D(10,4,5,6) 69.35 -DE/DX = 0.0 ! ! D49 D(10,4,5,9) -111.7144 -DE/DX = 0.0 ! ! D50 D(11,4,5,6) -173.9484 -DE/DX = 0.0 ! ! D51 D(11,4,5,9) 4.9872 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 51.0223 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -68.2564 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) 174.4546 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -127.9128 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) 112.8085 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) -4.4805 -DE/DX = 0.0 ! ! D58 D(2,14,15,16) -61.7605 -DE/DX = 0.0 ! ! D59 D(2,14,15,17) 59.428 -DE/DX = 0.0 ! ! D60 D(2,14,15,18) 178.6789 -DE/DX = 0.0 ! ! D61 D(19,14,15,16) 178.547 -DE/DX = 0.0 ! ! D62 D(19,14,15,17) -60.2645 -DE/DX = 0.0 ! ! D63 D(19,14,15,18) 58.9864 -DE/DX = 0.0 ! ! D64 D(23,14,15,16) 60.8623 -DE/DX = 0.0 ! ! D65 D(23,14,15,17) -177.9492 -DE/DX = 0.0 ! ! D66 D(23,14,15,18) -58.6983 -DE/DX = 0.0 ! ! D67 D(2,14,19,20) 71.4932 -DE/DX = 0.0 ! ! D68 D(2,14,19,21) -169.1124 -DE/DX = 0.0 ! ! D69 D(2,14,19,22) -49.7489 -DE/DX = 0.0 ! ! D70 D(15,14,19,20) -169.2697 -DE/DX = 0.0 ! ! D71 D(15,14,19,21) -49.8753 -DE/DX = 0.0 ! ! D72 D(15,14,19,22) 69.4882 -DE/DX = 0.0 ! ! D73 D(23,14,19,20) -51.5771 -DE/DX = 0.0 ! ! D74 D(23,14,19,21) 67.8173 -DE/DX = 0.0 ! ! D75 D(23,14,19,22) -172.8192 -DE/DX = 0.0 ! ! D76 D(2,14,23,24) 66.5641 -DE/DX = 0.0 ! ! D77 D(2,14,23,25) -174.2167 -DE/DX = 0.0 ! ! D78 D(2,14,23,26) -54.919 -DE/DX = 0.0 ! ! D79 D(15,14,23,24) -54.5242 -DE/DX = 0.0 ! ! D80 D(15,14,23,25) 64.695 -DE/DX = 0.0 ! ! D81 D(15,14,23,26) -176.0073 -DE/DX = 0.0 ! ! D82 D(19,14,23,24) -171.4575 -DE/DX = 0.0 ! ! D83 D(19,14,23,25) -52.2383 -DE/DX = 0.0 ! ! 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 6 hours 47 minutes 45.1 seconds. File lengths (MBytes): RWF= 375 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 17:24:59 2017.