Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1544. 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: EM64W-G09RevD.01 13-Apr-2013 19-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 2\Cyclohexadiene_PM6_MO.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27132 -0.72781 -0.08035 H -2.23572 -1.20801 -0.22639 C -0.1211 -1.41896 -0.0488 H -0.08785 -2.4997 -0.15931 C -1.27115 0.72804 0.08037 H -2.23548 1.20839 0.22637 C -0.12084 1.41901 0.04878 H -0.08737 2.49972 0.1593 C 1.20209 -0.74801 0.18459 H 2.00129 -1.26636 -0.37983 H 1.46206 -0.86627 1.25934 C 1.2022 0.74778 -0.18457 H 1.46219 0.86593 -1.25934 H 2.00156 1.26602 0.37973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,5) 1.4647 estimate D2E/DX2 ! ! R4 R(3,4) 1.0869 estimate D2E/DX2 ! ! R5 R(3,9) 1.5018 estimate D2E/DX2 ! ! R6 R(5,6) 1.0872 estimate D2E/DX2 ! ! R7 R(5,7) 1.3423 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,12) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1072 estimate D2E/DX2 ! ! R11 R(9,11) 1.1121 estimate D2E/DX2 ! ! R12 R(9,12) 1.5407 estimate D2E/DX2 ! ! R13 R(12,13) 1.1121 estimate D2E/DX2 ! ! R14 R(12,14) 1.1072 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.4028 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9916 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.6054 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.3998 estimate D2E/DX2 ! ! A5 A(1,3,9) 121.911 estimate D2E/DX2 ! ! A6 A(4,3,9) 115.6636 estimate D2E/DX2 ! ! A7 A(1,5,6) 116.9873 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.6095 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.403 estimate D2E/DX2 ! ! A10 A(5,7,8) 122.4022 estimate D2E/DX2 ! ! A11 A(5,7,12) 121.9088 estimate D2E/DX2 ! ! A12 A(8,7,12) 115.6636 estimate D2E/DX2 ! ! A13 A(3,9,10) 110.3386 estimate D2E/DX2 ! ! A14 A(3,9,11) 107.9781 estimate D2E/DX2 ! ! A15 A(3,9,12) 113.3644 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9102 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4093 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5605 estimate D2E/DX2 ! ! A19 A(7,12,9) 113.3674 estimate D2E/DX2 ! ! A20 A(7,12,13) 107.9773 estimate D2E/DX2 ! ! A21 A(7,12,14) 110.3418 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5569 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4116 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9054 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.5112 estimate D2E/DX2 ! ! D2 D(2,1,3,9) -178.5918 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 179.6494 estimate D2E/DX2 ! ! D4 D(5,1,3,9) 1.5688 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 10.9495 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -169.1978 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -169.2026 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 10.6501 estimate D2E/DX2 ! ! D9 D(1,3,9,10) -146.5185 estimate D2E/DX2 ! ! D10 D(1,3,9,11) 98.1631 estimate D2E/DX2 ! ! D11 D(1,3,9,12) -23.4117 estimate D2E/DX2 ! ! D12 D(4,3,9,10) 35.2794 estimate D2E/DX2 ! ! D13 D(4,3,9,11) -80.039 estimate D2E/DX2 ! ! D14 D(4,3,9,12) 158.3862 estimate D2E/DX2 ! ! D15 D(1,5,7,8) 179.65 estimate D2E/DX2 ! ! D16 D(1,5,7,12) 1.5637 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.5056 estimate D2E/DX2 ! ! D18 D(6,5,7,12) -178.5918 estimate D2E/DX2 ! ! D19 D(5,7,12,9) -23.4079 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 98.1638 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -146.5223 estimate D2E/DX2 ! ! D22 D(8,7,12,9) 158.3847 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -80.0436 estimate D2E/DX2 ! ! D24 D(8,7,12,14) 35.2703 estimate D2E/DX2 ! ! D25 D(3,9,12,7) 32.6374 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -88.0454 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 156.2624 estimate D2E/DX2 ! ! D28 D(10,9,12,7) 156.2544 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 35.5715 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -80.1207 estimate D2E/DX2 ! ! D31 D(11,9,12,7) -88.047 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 151.2701 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 35.578 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087186 0.000000 3 C 1.342277 2.132526 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446152 0.000000 6 H 2.184614 2.458443 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839646 3.924364 1.342259 8 H 3.446180 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492707 1.501821 2.202413 2.882097 10 H 3.330123 4.240189 2.153460 2.436030 3.859835 11 H 3.047182 3.999715 2.126757 2.661370 3.376718 12 C 2.882111 3.955524 2.542507 3.494424 2.487585 13 H 3.376701 4.363799 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330115 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107247 0.000000 11 H 4.363826 3.032075 3.865320 1.112052 1.771366 12 C 3.492659 1.501808 2.202394 1.540669 2.175649 13 H 3.999666 2.126741 2.661378 2.181144 2.368724 14 H 4.240198 2.153481 2.436025 2.175670 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056839 1.112062 0.000000 14 H 2.368845 1.107236 1.771309 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271320 -0.727814 -0.080354 2 1 0 -2.235716 -1.208011 -0.226385 3 6 0 -0.121093 -1.418964 -0.048803 4 1 0 -0.087842 -2.499699 -0.159313 5 6 0 -1.271154 0.728038 0.080373 6 1 0 -2.235478 1.208383 0.226367 7 6 0 -0.120838 1.419005 0.048779 8 1 0 -0.087373 2.499723 0.159299 9 6 0 1.202087 -0.748004 0.184593 10 1 0 2.001294 -1.266360 -0.379828 11 1 0 1.462058 -0.866264 1.259344 12 6 0 1.202203 0.747784 -0.184568 13 1 0 1.462189 0.865935 -1.259337 14 1 0 2.001554 1.266025 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833646 5.0087079 2.6463061 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402446174621 -1.375369147713 -0.151847010734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.224890955900 -2.282809064234 -0.427805607645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.228831982462 -2.681453713564 -0.092224261515 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.165997255171 -4.723746786627 -0.301057896460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.402133042449 1.375792422798 0.151883001427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.224440848638 2.283513825630 0.427771678471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.228351007128 2.681530470821 0.092178993984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.165110765687 4.723791617507 0.301031526191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.271615730760 -1.413522900747 0.348830258996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 3.781897740424 -2.393073286321 -0.717770854653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 2.762890075941 -1.637001137905 2.379815310041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.271834257524 1.413106772458 -0.348782929946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.763136243544 1.636380580146 -2.379801996061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.782389075739 2.392440827488 0.717589526841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116063474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461714232E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0016 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55677 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46497 -0.42933 -0.41361 -0.41197 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14674 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 1 1 C 1S 0.34932 0.41090 0.26880 -0.28006 -0.21036 2 1PX 0.12158 -0.01925 0.11017 0.00448 0.23638 3 1PY 0.04469 0.07127 -0.18267 0.17509 -0.24207 4 1PZ 0.01266 0.00809 -0.00243 0.02985 -0.01008 5 2 H 1S 0.10393 0.18166 0.11469 -0.17473 -0.15799 6 3 C 1S 0.36470 0.07065 0.47017 -0.02809 0.36308 7 1PX -0.00566 -0.23047 -0.03381 0.31090 0.01524 8 1PY 0.12124 0.02928 0.00387 -0.01223 -0.14837 9 1PZ 0.01140 -0.01590 0.00726 0.04993 -0.01073 10 4 H 1S 0.11484 0.01527 0.21442 -0.00145 0.25549 11 5 C 1S 0.34934 0.41099 -0.26864 0.28006 -0.21037 12 1PX 0.12158 -0.01924 -0.11021 -0.00445 0.23644 13 1PY -0.04470 -0.07120 -0.18269 0.17510 0.24202 14 1PZ -0.01267 -0.00809 -0.00243 0.02984 0.01008 15 6 H 1S 0.10394 0.18170 -0.11462 0.17472 -0.15801 16 7 C 1S 0.36472 0.07080 -0.47014 0.02809 0.36306 17 1PX -0.00568 -0.23049 0.03373 -0.31091 0.01527 18 1PY -0.12124 -0.02924 0.00386 -0.01218 0.14837 19 1PZ -0.01140 0.01590 0.00726 0.04993 0.01073 20 8 H 1S 0.11485 0.01533 -0.21442 0.00144 0.25549 21 9 C 1S 0.37220 -0.39235 0.22977 0.36238 -0.14254 22 1PX -0.08399 -0.07807 -0.08288 0.03388 -0.18522 23 1PY 0.05425 -0.07254 -0.14034 -0.19050 -0.16074 24 1PZ -0.02386 0.01453 -0.00012 0.05616 -0.00515 25 10 H 1S 0.13631 -0.19306 0.10722 0.21091 -0.09710 26 11 H 1S 0.14655 -0.17432 0.10003 0.20732 -0.08264 27 12 C 1S 0.37222 -0.39228 -0.22987 -0.36237 -0.14255 28 1PX -0.08400 -0.07809 0.08284 -0.03392 -0.18519 29 1PY -0.05423 0.07260 -0.14034 -0.19050 0.16077 30 1PZ 0.02385 -0.01452 -0.00012 0.05617 0.00516 31 13 H 1S 0.14656 -0.17429 -0.10007 -0.20731 -0.08266 32 14 H 1S 0.13631 -0.19303 -0.10727 -0.21092 -0.09711 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60667 -0.55677 -0.53173 -0.51211 1 1 C 1S 0.04094 0.20920 -0.11562 0.00195 0.03964 2 1PX -0.32155 -0.14084 0.16126 -0.22059 0.29790 3 1PY -0.18843 -0.10372 0.03916 0.33088 0.01679 4 1PZ -0.03527 0.02567 0.15472 0.04162 0.04527 5 2 H 1S 0.26173 0.21544 -0.18712 0.03745 -0.18075 6 3 C 1S 0.03060 -0.20396 0.12602 0.02744 0.06119 7 1PX -0.01831 -0.12281 -0.03424 0.40126 -0.02333 8 1PY -0.34722 0.17817 -0.07051 -0.04385 0.46609 9 1PZ -0.03088 0.10275 0.16518 0.07988 0.03253 10 4 H 1S 0.24142 -0.23258 0.10341 0.05357 -0.31623 11 5 C 1S 0.04091 -0.20920 0.11562 0.00195 -0.03964 12 1PX -0.32150 0.14084 -0.16125 -0.22071 -0.29781 13 1PY 0.18849 -0.10377 0.03917 -0.33084 0.01681 14 1PZ 0.03527 0.02567 0.15472 -0.04161 0.04527 15 6 H 1S 0.26171 -0.21546 0.18710 0.03749 0.18068 16 7 C 1S 0.03063 0.20395 -0.12602 0.02743 -0.06118 17 1PX -0.01825 0.12286 0.03423 0.40128 0.02335 18 1PY 0.34726 0.17811 -0.07050 0.04384 0.46611 19 1PZ 0.03089 0.10274 0.16517 -0.07988 0.03255 20 8 H 1S 0.24146 0.23255 -0.10339 0.05361 0.31625 21 9 C 1S 0.01649 0.15891 -0.09260 -0.00263 0.04647 22 1PX 0.23731 0.13182 -0.17392 -0.28021 -0.16770 23 1PY -0.14475 0.01442 0.12993 -0.28175 -0.01798 24 1PZ 0.01267 0.31015 0.38953 0.05198 -0.11708 25 10 H 1S 0.16298 0.02860 -0.31712 -0.07134 -0.01686 26 11 H 1S 0.06589 0.29267 0.17932 0.00786 -0.08667 27 12 C 1S 0.01646 -0.15889 0.09261 -0.00264 -0.04649 28 1PX 0.23733 -0.13185 0.17396 -0.28016 0.16778 29 1PY 0.14470 0.01443 0.12993 0.28179 -0.01803 30 1PZ -0.01265 0.31013 0.38950 -0.05202 -0.11704 31 13 H 1S 0.06585 -0.29266 -0.17931 0.00788 0.08664 32 14 H 1S 0.16298 -0.02865 0.31711 -0.07136 0.01691 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46497 -0.42933 -0.41361 -0.41197 1 1 C 1S -0.06573 0.00481 -0.03305 -0.01168 0.01116 2 1PX -0.23774 -0.01025 0.29552 -0.02732 -0.07505 3 1PY -0.27293 0.14382 -0.01452 -0.32692 -0.06634 4 1PZ -0.05058 -0.08858 0.02204 -0.06129 0.54124 5 2 H 1S 0.22441 -0.02981 -0.24245 0.14803 0.02767 6 3 C 1S 0.01141 0.02646 -0.02615 0.00305 -0.02373 7 1PX 0.09258 0.09902 -0.36450 0.05659 -0.03194 8 1PY 0.03140 -0.03978 -0.08596 0.30992 -0.05756 9 1PZ -0.00187 -0.22099 -0.07268 -0.00275 0.37227 10 4 H 1S -0.01832 0.07102 0.05376 -0.27227 0.00081 11 5 C 1S -0.06573 0.00481 0.03304 -0.01168 -0.01114 12 1PX -0.23774 -0.01024 -0.29553 -0.02731 0.07505 13 1PY 0.27298 -0.14382 -0.01450 0.32689 -0.06646 14 1PZ 0.05060 0.08863 0.02204 0.06152 0.54121 15 6 H 1S 0.22444 -0.02984 0.24243 0.14809 -0.02774 16 7 C 1S 0.01138 0.02647 0.02615 0.00305 0.02371 17 1PX 0.09255 0.09903 0.36446 0.05663 0.03190 18 1PY -0.03134 0.03972 -0.08596 -0.30994 -0.05743 19 1PZ 0.00190 0.22104 -0.07266 0.00290 0.37225 20 8 H 1S -0.01828 0.07099 -0.05370 -0.27227 -0.00070 21 9 C 1S 0.08630 0.00601 -0.01228 0.00235 -0.01452 22 1PX -0.30837 0.02529 0.38990 -0.05541 0.04366 23 1PY 0.36759 0.09156 0.02983 -0.38134 -0.04401 24 1PZ -0.04511 -0.48282 0.01724 -0.11128 -0.15236 25 10 H 1S -0.23866 0.17588 0.20894 0.16660 0.10594 26 11 H 1S -0.07126 -0.36243 0.07746 -0.06733 -0.11895 27 12 C 1S 0.08631 0.00602 0.01230 0.00235 0.01452 28 1PX -0.30837 0.02526 -0.38988 -0.05542 -0.04365 29 1PY -0.36753 -0.09155 0.02979 0.38135 -0.04415 30 1PZ 0.04512 0.48285 0.01722 0.11122 -0.15245 31 13 H 1S -0.07123 -0.36244 -0.07745 -0.06731 0.11903 32 14 H 1S -0.23863 0.17586 -0.20899 0.16652 -0.10602 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14674 0.15498 1 1 C 1S -0.00149 -0.00106 0.00027 0.04294 -0.01233 2 1PX -0.03038 0.04216 0.05699 -0.01187 0.11577 3 1PY -0.04747 0.04448 0.05946 0.20445 -0.01880 4 1PZ 0.41936 -0.41482 -0.54849 0.00407 0.02018 5 2 H 1S -0.01081 -0.01360 0.01834 0.07492 0.16276 6 3 C 1S 0.01011 0.00171 -0.00829 0.08861 0.18854 7 1PX -0.04697 -0.06784 -0.02721 0.11922 0.39926 8 1PY -0.04305 -0.05680 -0.04888 0.16472 0.15509 9 1PZ 0.50395 0.54968 0.42511 0.07046 0.04841 10 4 H 1S -0.00314 -0.00762 0.00707 0.15721 -0.00693 11 5 C 1S -0.00150 0.00106 0.00029 -0.04295 -0.01228 12 1PX -0.03037 -0.04214 0.05698 0.01192 0.11577 13 1PY 0.04747 0.04448 -0.05947 0.20445 0.01867 14 1PZ -0.41935 -0.41480 0.54851 0.00406 -0.02020 15 6 H 1S -0.01081 0.01360 0.01833 -0.07489 0.16278 16 7 C 1S 0.01013 -0.00173 -0.00828 -0.08854 0.18854 17 1PX -0.04696 0.06782 -0.02719 -0.11910 0.39925 18 1PY 0.04304 -0.05680 0.04888 0.16468 -0.15521 19 1PZ -0.50395 0.54965 -0.42514 0.07045 -0.04840 20 8 H 1S -0.00315 0.00763 0.00706 -0.15721 -0.00686 21 9 C 1S 0.01284 -0.02397 0.00913 0.11224 -0.13871 22 1PX 0.01433 0.00086 0.00355 0.12490 0.41389 23 1PY 0.04025 -0.04862 0.02000 0.57436 0.12546 24 1PZ -0.16649 -0.01308 -0.00300 -0.07693 0.07858 25 10 H 1S 0.08612 0.05960 0.04042 0.08583 -0.14289 26 11 H 1S -0.15995 -0.08548 -0.07689 0.01991 -0.06995 27 12 C 1S 0.01283 0.02398 0.00912 -0.11228 -0.13870 28 1PX 0.01432 -0.00088 0.00356 -0.12468 0.41387 29 1PY -0.04024 -0.04861 -0.01999 0.57434 -0.12566 30 1PZ 0.16650 -0.01308 0.00300 -0.07698 -0.07858 31 13 H 1S -0.15995 0.08549 -0.07690 -0.01993 -0.06995 32 14 H 1S 0.08611 -0.05960 0.04042 -0.08586 -0.14284 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18074 0.20115 0.21098 0.21259 1 1 C 1S 0.18616 0.15560 -0.06286 0.16951 -0.05016 2 1PX 0.05145 -0.11384 -0.06026 0.32052 0.29367 3 1PY 0.35347 0.42363 -0.02570 -0.10215 0.00529 4 1PZ 0.05433 0.03666 0.01404 0.01544 0.05762 5 2 H 1S 0.08296 -0.04916 -0.01335 0.10645 0.29878 6 3 C 1S 0.10625 -0.13960 -0.01504 -0.23498 -0.28196 7 1PX 0.18763 -0.33439 -0.09099 0.13827 0.06998 8 1PY 0.14819 0.02670 0.02003 -0.30080 0.07620 9 1PZ 0.00223 -0.02530 -0.07176 0.00348 -0.01949 10 4 H 1S 0.06691 0.17828 0.02592 -0.10620 0.27664 11 5 C 1S -0.18617 -0.15560 0.06286 0.16941 -0.05011 12 1PX -0.05142 0.11389 0.06031 0.32047 0.29364 13 1PY 0.35347 0.42361 -0.02571 0.10213 -0.00529 14 1PZ 0.05434 0.03665 0.01403 -0.01544 -0.05761 15 6 H 1S -0.08298 0.04915 0.01339 0.10647 0.29870 16 7 C 1S -0.10620 0.13965 0.01502 -0.23488 -0.28198 17 1PX -0.18760 0.33443 0.09103 0.13828 0.06997 18 1PY 0.14820 0.02660 0.02003 0.30078 -0.07614 19 1PZ 0.00220 -0.02530 -0.07177 -0.00348 0.01948 20 8 H 1S -0.06693 -0.17828 -0.02593 -0.10628 0.27659 21 9 C 1S -0.25634 0.10144 0.04418 0.14670 -0.05460 22 1PX 0.26887 -0.26758 -0.21417 0.00356 -0.16330 23 1PY -0.24317 -0.10132 0.07820 -0.12486 0.05901 24 1PZ 0.20661 -0.11166 0.38278 -0.21933 0.18914 25 10 H 1S 0.00339 0.00065 0.37025 -0.27397 0.26577 26 11 H 1S -0.12314 0.10251 -0.37285 0.10116 -0.10966 27 12 C 1S 0.25633 -0.10146 -0.04423 0.14665 -0.05454 28 1PX -0.26886 0.26761 0.21420 0.00357 -0.16333 29 1PY -0.24311 -0.10140 0.07818 0.12488 -0.05902 30 1PZ 0.20665 -0.11169 0.38286 0.21926 -0.18912 31 13 H 1S 0.12317 -0.10254 0.37296 0.10115 -0.10969 32 14 H 1S -0.00343 -0.00065 -0.37028 -0.27389 0.26574 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23622 1 1 C 1S 0.37812 -0.15434 0.11195 0.27858 0.00555 2 1PX 0.07956 -0.01396 -0.09924 -0.12302 -0.15745 3 1PY -0.13416 0.08536 -0.10588 0.07887 0.15197 4 1PZ -0.01055 -0.01381 -0.01887 -0.00105 0.00743 5 2 H 1S -0.28654 0.13030 -0.20182 -0.26096 -0.06236 6 3 C 1S -0.30308 -0.04354 -0.20079 0.14075 0.21765 7 1PX 0.20357 -0.09260 -0.01862 0.11659 -0.13165 8 1PY -0.04721 0.24771 0.23518 -0.25053 -0.15904 9 1PZ 0.01211 0.06657 0.01299 -0.01615 -0.02860 10 4 H 1S 0.18390 0.25483 0.34803 -0.30986 -0.26521 11 5 C 1S -0.37804 -0.15448 0.11217 -0.27848 -0.00565 12 1PX -0.07962 -0.01399 -0.09922 0.12303 0.15754 13 1PY -0.13408 -0.08547 0.10588 0.07894 0.15187 14 1PZ -0.01054 0.01380 0.01886 -0.00103 0.00741 15 6 H 1S 0.28642 0.13043 -0.20198 0.26085 0.06250 16 7 C 1S 0.30307 -0.04335 -0.20083 -0.14092 -0.21765 17 1PX -0.20351 -0.09272 -0.01854 -0.11658 0.13156 18 1PY -0.04717 -0.24763 -0.23504 -0.25067 -0.15904 19 1PZ 0.01215 -0.06655 -0.01300 -0.01618 -0.02860 20 8 H 1S -0.18390 0.25463 0.34794 0.31012 0.26519 21 9 C 1S 0.18534 -0.14349 0.24010 -0.19553 0.32695 22 1PX 0.03045 0.02032 0.12243 -0.10539 0.17984 23 1PY 0.01208 -0.02728 -0.14499 0.11479 0.01858 24 1PZ 0.03926 -0.35402 0.05701 -0.02114 0.04383 25 10 H 1S -0.12774 -0.11059 -0.24851 0.22055 -0.27207 26 11 H 1S -0.16688 0.38864 -0.22242 0.16960 -0.26737 27 12 C 1S -0.18528 -0.14362 0.24001 0.19556 -0.32692 28 1PX -0.03046 0.02027 0.12240 0.10546 -0.17987 29 1PY 0.01205 0.02727 0.14492 0.11481 0.01863 30 1PZ 0.03899 0.35397 -0.05697 -0.02109 0.04384 31 13 H 1S 0.16660 0.38869 -0.22230 -0.16957 0.26735 32 14 H 1S 0.12785 -0.11043 -0.24844 -0.22064 0.27206 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S -0.06547 -0.30131 2 1PX -0.43907 0.05527 3 1PY -0.15002 0.22873 4 1PZ -0.04788 0.03606 5 2 H 1S -0.33610 0.32133 6 3 C 1S 0.13358 0.12222 7 1PX -0.07174 -0.26134 8 1PY 0.30234 -0.01094 9 1PZ 0.02401 -0.03584 10 4 H 1S 0.15603 -0.08238 11 5 C 1S 0.06435 -0.30166 12 1PX 0.43928 0.05353 13 1PY -0.15096 -0.22820 14 1PZ -0.04802 -0.03586 15 6 H 1S 0.33734 0.32011 16 7 C 1S -0.13312 0.12278 17 1PX 0.07080 -0.26169 18 1PY 0.30244 0.00980 19 1PZ 0.02415 0.03575 20 8 H 1S -0.15640 -0.08179 21 9 C 1S -0.09402 0.23939 22 1PX 0.11220 0.07270 23 1PY -0.04876 -0.13438 24 1PZ 0.00117 0.04964 25 10 H 1S -0.02047 -0.19578 26 11 H 1S 0.03209 -0.19182 27 12 C 1S 0.09496 0.23913 28 1PX -0.11194 0.07324 29 1PY -0.04822 0.13458 30 1PZ 0.00096 -0.04966 31 13 H 1S -0.03285 -0.19176 32 14 H 1S 0.01973 -0.19599 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX -0.06273 1.04217 3 1PY -0.02539 0.03100 0.99236 4 1PZ -0.00586 0.00722 -0.00240 1.02859 5 2 H 1S 0.57198 -0.70725 -0.35415 -0.10614 0.85855 6 3 C 1S 0.32144 0.44507 -0.25153 0.00872 -0.01908 7 1PX -0.42636 -0.40249 0.33517 -0.09365 0.01106 8 1PY 0.27210 0.33577 -0.06085 -0.08016 -0.01484 9 1PZ -0.00969 -0.09518 -0.07988 0.93347 0.00119 10 4 H 1S -0.01902 -0.01911 0.00717 -0.00102 -0.01486 11 5 C 1S 0.26152 0.01150 0.47043 0.05185 -0.01845 12 1PX 0.01141 0.08343 0.00181 0.00490 -0.00236 13 1PY -0.47043 -0.00196 -0.66744 -0.10333 0.02391 14 1PZ -0.05185 -0.00492 -0.10333 0.25522 -0.00363 15 6 H 1S -0.01844 -0.00236 -0.02390 0.00363 -0.01067 16 7 C 1S 0.00145 -0.00692 -0.00457 0.00218 0.03724 17 1PX 0.00210 0.00874 0.01904 0.00816 -0.04272 18 1PY 0.01014 -0.00912 0.01603 0.00568 -0.02850 19 1PZ 0.00254 -0.01095 0.00030 -0.00942 0.02038 20 8 H 1S 0.04853 0.00220 0.07673 0.01203 -0.01297 21 9 C 1S 0.00014 -0.01143 -0.00315 -0.00678 0.04464 22 1PX 0.00919 0.02710 -0.01493 0.01044 -0.07568 23 1PY -0.00282 0.01784 0.00774 -0.00041 -0.03384 24 1PZ -0.00258 0.00971 0.00804 -0.06769 -0.01459 25 10 H 1S 0.03141 0.02961 -0.02997 0.06741 -0.00877 26 11 H 1S 0.01126 0.02345 0.00250 -0.10671 -0.00184 27 12 C 1S -0.02508 -0.01516 -0.01626 0.01729 0.00954 28 1PX 0.02167 0.00154 0.02823 0.00120 -0.00576 29 1PY 0.00859 0.01959 -0.01548 -0.03515 -0.00296 30 1PZ -0.00872 -0.00559 -0.00468 -0.00232 0.00205 31 13 H 1S 0.00326 0.00082 0.00249 -0.00505 0.00480 32 14 H 1S 0.00739 0.00416 0.00364 -0.00821 0.00615 6 7 8 9 10 6 3 C 1S 1.11355 7 1PX 0.01196 0.97398 8 1PY -0.06106 -0.00702 1.05070 9 1PZ -0.00693 0.00203 0.00396 0.99191 10 4 H 1S 0.57188 0.02392 -0.79460 -0.08115 0.86606 11 5 C 1S 0.00145 0.00210 -0.01014 -0.00254 0.04853 12 1PX -0.00692 0.00874 0.00912 0.01095 0.00218 13 1PY 0.00457 -0.01904 0.01603 0.00031 -0.07672 14 1PZ -0.00218 -0.00816 0.00568 -0.00941 -0.01203 15 6 H 1S 0.03725 -0.04271 0.02851 -0.02037 -0.01297 16 7 C 1S -0.02368 -0.00799 -0.01734 0.00535 0.00971 17 1PX -0.00798 -0.01990 -0.00260 -0.04136 0.00354 18 1PY 0.01735 0.00261 0.00855 0.02040 -0.00513 19 1PZ -0.00534 0.04136 0.02040 -0.25070 0.00415 20 8 H 1S 0.00971 0.00354 0.00513 -0.00416 0.01146 21 9 C 1S 0.23052 0.37062 0.21335 0.06811 -0.02163 22 1PX -0.43382 -0.53497 -0.32551 -0.11342 0.02834 23 1PY -0.19607 -0.29312 -0.06864 -0.04171 0.01001 24 1PZ -0.08570 -0.13155 -0.07618 0.12746 0.01047 25 10 H 1S -0.00633 0.00296 -0.00273 -0.02994 -0.01092 26 11 H 1S 0.00147 -0.00435 -0.00590 0.04353 0.01376 27 12 C 1S 0.00131 0.00096 -0.00604 -0.00306 0.03095 28 1PX 0.00704 0.01102 -0.00877 0.01313 -0.00192 29 1PY 0.00397 0.01419 0.01578 0.01471 -0.05991 30 1PZ 0.00649 0.00095 -0.00453 0.02138 0.01301 31 13 H 1S 0.00300 0.00934 0.00552 -0.02856 0.00134 32 14 H 1S 0.03494 0.04240 0.02378 0.02770 -0.01048 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX -0.06272 1.04217 13 1PY 0.02540 -0.03101 0.99237 14 1PZ 0.00586 -0.00722 -0.00240 1.02859 15 6 H 1S 0.57197 -0.70720 0.35428 0.10613 0.85856 16 7 C 1S 0.32145 0.44511 0.25146 -0.00876 -0.01908 17 1PX -0.42641 -0.40259 -0.33511 0.09365 0.01106 18 1PY -0.27204 -0.33570 -0.06073 -0.08015 0.01484 19 1PZ 0.00972 0.09518 -0.07987 0.93348 -0.00119 20 8 H 1S -0.01902 -0.01910 -0.00717 0.00102 -0.01486 21 9 C 1S -0.02508 -0.01515 0.01626 -0.01729 0.00954 22 1PX 0.02167 0.00153 -0.02824 -0.00121 -0.00576 23 1PY -0.00860 -0.01959 -0.01547 -0.03515 0.00296 24 1PZ 0.00872 0.00559 -0.00469 -0.00232 -0.00205 25 10 H 1S 0.00739 0.00416 -0.00364 0.00821 0.00615 26 11 H 1S 0.00326 0.00082 -0.00249 0.00505 0.00480 27 12 C 1S 0.00014 -0.01143 0.00315 0.00679 0.04464 28 1PX 0.00919 0.02709 0.01492 -0.01045 -0.07567 29 1PY 0.00282 -0.01785 0.00774 -0.00041 0.03385 30 1PZ 0.00258 -0.00971 0.00804 -0.06769 0.01459 31 13 H 1S 0.01126 0.02344 -0.00250 0.10672 -0.00184 32 14 H 1S 0.03141 0.02961 0.02997 -0.06741 -0.00877 16 17 18 19 20 16 7 C 1S 1.11354 17 1PX 0.01197 0.97398 18 1PY 0.06106 0.00703 1.05070 19 1PZ 0.00692 -0.00203 0.00396 0.99192 20 8 H 1S 0.57189 0.02406 0.79459 0.08115 0.86605 21 9 C 1S 0.00131 0.00096 0.00604 0.00306 0.03095 22 1PX 0.00704 0.01102 0.00876 -0.01313 -0.00191 23 1PY -0.00397 -0.01419 0.01578 0.01472 0.05991 24 1PZ -0.00649 -0.00095 -0.00453 0.02138 -0.01301 25 10 H 1S 0.03493 0.04239 -0.02379 -0.02770 -0.01048 26 11 H 1S 0.00300 0.00934 -0.00552 0.02856 0.00134 27 12 C 1S 0.23052 0.37060 -0.21342 -0.06810 -0.02163 28 1PX -0.43377 -0.53486 0.32559 0.11339 0.02834 29 1PY 0.19615 0.29322 -0.06875 -0.04172 -0.01002 30 1PZ 0.08569 0.13153 -0.07620 0.12747 -0.01047 31 13 H 1S 0.00147 -0.00434 0.00590 -0.04353 0.01376 32 14 H 1S -0.00634 0.00295 0.00273 0.02994 -0.01092 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.04217 1.03797 23 1PY -0.01953 -0.03331 1.00230 24 1PZ 0.01426 -0.01901 0.02134 1.13444 25 10 H 1S 0.51049 0.59285 -0.38463 -0.45524 0.86505 26 11 H 1S 0.50002 0.17991 -0.06984 0.81964 0.02221 27 12 C 1S 0.20046 -0.02610 0.42684 -0.10611 -0.00991 28 1PX -0.02617 0.08716 -0.02213 0.00201 0.00838 29 1PY -0.42683 0.02200 -0.69737 0.19361 0.00795 30 1PZ 0.10613 -0.00197 0.19363 0.01872 0.00167 31 13 H 1S 0.00095 -0.00278 -0.00219 0.01223 -0.02181 32 14 H 1S -0.00991 0.00838 -0.00795 -0.00167 0.01483 26 27 28 29 30 26 11 H 1S 0.85621 27 12 C 1S 0.00095 1.08236 28 1PX -0.00278 0.04217 1.03799 29 1PY 0.00220 0.01952 0.03330 1.00229 30 1PZ -0.01223 -0.01424 0.01902 0.02134 1.13445 31 13 H 1S 0.06236 0.50000 0.17990 0.06976 -0.81967 32 14 H 1S -0.02181 0.51049 0.59295 0.38455 0.45518 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.02222 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04217 3 1PY 0.00000 0.00000 0.99236 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11355 7 1PX 0.00000 0.97398 8 1PY 0.00000 0.00000 1.05070 9 1PZ 0.00000 0.00000 0.00000 0.99191 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX 0.00000 1.04217 13 1PY 0.00000 0.00000 0.99237 14 1PZ 0.00000 0.00000 0.00000 1.02859 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11354 17 1PX 0.00000 0.97398 18 1PY 0.00000 0.00000 1.05070 19 1PZ 0.00000 0.00000 0.00000 0.99192 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03797 23 1PY 0.00000 0.00000 1.00230 24 1PZ 0.00000 0.00000 0.00000 1.13444 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86505 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85621 27 12 C 1S 0.00000 1.08236 28 1PX 0.00000 0.00000 1.03799 29 1PY 0.00000 0.00000 0.00000 1.00229 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13445 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04217 3 1PY 0.99236 4 1PZ 1.02859 5 2 H 1S 0.85855 6 3 C 1S 1.11355 7 1PX 0.97398 8 1PY 1.05070 9 1PZ 0.99191 10 4 H 1S 0.86606 11 5 C 1S 1.10377 12 1PX 1.04217 13 1PY 0.99237 14 1PZ 1.02859 15 6 H 1S 0.85856 16 7 C 1S 1.11354 17 1PX 0.97398 18 1PY 1.05070 19 1PZ 0.99192 20 8 H 1S 0.86605 21 9 C 1S 1.08237 22 1PX 1.03797 23 1PY 1.00230 24 1PZ 1.13444 25 10 H 1S 0.86505 26 11 H 1S 0.85621 27 12 C 1S 1.08236 28 1PX 1.03799 29 1PY 1.00229 30 1PZ 1.13445 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866056 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858555 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856211 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257091 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856213 0.000000 14 H 0.000000 0.865046 Mulliken charges: 1 1 C -0.166902 2 H 0.141449 3 C -0.130150 4 H 0.133944 5 C -0.166899 6 H 0.141445 7 C -0.130146 8 H 0.133948 9 C -0.257080 10 H 0.134954 11 H 0.143789 12 C -0.257091 13 H 0.143787 14 H 0.134954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025453 3 C 0.003794 5 C -0.025455 7 C 0.003802 9 C 0.021662 12 C 0.021649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= -0.0001 Z= -0.0001 Tot= 0.7502 N-N= 1.329116063474D+02 E-N=-2.262875723868D+02 KE=-1.967732732853D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075165 -1.083078 2 O -0.950922 -0.960657 3 O -0.947154 -0.948090 4 O -0.796338 -0.790574 5 O -0.758342 -0.750704 6 O -0.632439 -0.618342 7 O -0.606674 -0.625517 8 O -0.556770 -0.567594 9 O -0.531734 -0.461640 10 O -0.512112 -0.499112 11 O -0.486481 -0.475836 12 O -0.464972 -0.475983 13 O -0.429330 -0.414628 14 O -0.413613 -0.410139 15 O -0.411966 -0.412552 16 O -0.324099 -0.344218 17 V 0.021343 -0.265260 18 V 0.079942 -0.225135 19 V 0.146736 -0.177319 20 V 0.154982 -0.185509 21 V 0.170051 -0.184981 22 V 0.180741 -0.164203 23 V 0.201150 -0.229357 24 V 0.210975 -0.180594 25 V 0.212594 -0.223043 26 V 0.221168 -0.228042 27 V 0.224215 -0.209759 28 V 0.229495 -0.228379 29 V 0.232623 -0.218934 30 V 0.236218 -0.211637 31 V 0.241560 -0.159635 32 V 0.241752 -0.195352 Total kinetic energy from orbitals=-1.967732732853D+01 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 0.000009327 -0.000005267 -0.000018407 2 1 0.000002774 0.000000323 0.000008202 3 6 0.000012351 -0.000016788 0.000018326 4 1 -0.000006003 0.000003159 -0.000007314 5 6 -0.000025867 -0.000002424 0.000013192 6 1 -0.000000286 0.000005282 -0.000005309 7 6 0.000028770 0.000014478 -0.000006775 8 1 -0.000008338 0.000001366 0.000005711 9 6 -0.000032933 0.000045228 -0.000000434 10 1 0.000017554 -0.000017245 -0.000002941 11 1 0.000002155 -0.000005347 -0.000004341 12 6 -0.000016797 -0.000047544 -0.000014775 13 1 0.000000120 0.000006758 0.000003333 14 1 0.000017170 0.000018021 0.000011531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047544 RMS 0.000016078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026707 RMS 0.000006434 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27763 0.31022 0.31651 Eigenvalues --- 0.32383 0.32384 0.32893 0.32894 0.35140 Eigenvalues --- 0.35140 0.35176 0.35177 0.35488 0.53763 Eigenvalues --- 0.55628 RFO step: Lambda=-1.88271773D-08 EMin= 5.33559579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R2 2.53654 0.00000 0.00000 0.00000 0.00000 2.53653 R3 2.76788 0.00001 0.00000 0.00003 0.00003 2.76791 R4 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05390 R5 2.83803 -0.00001 0.00000 -0.00002 -0.00002 2.83801 R6 2.05448 0.00000 0.00000 0.00001 0.00001 2.05448 R7 2.53650 0.00002 0.00000 0.00003 0.00003 2.53654 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R9 2.83801 0.00000 0.00000 0.00001 0.00001 2.83801 R10 2.09239 0.00002 0.00000 0.00007 0.00007 2.09246 R11 2.10147 0.00000 0.00000 -0.00001 -0.00001 2.10146 R12 2.91144 -0.00001 0.00000 -0.00005 -0.00005 2.91139 R13 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R14 2.09237 0.00003 0.00000 0.00008 0.00008 2.09245 A1 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13632 A2 2.04189 0.00000 0.00000 -0.00001 -0.00001 2.04188 A3 2.10496 0.00001 0.00000 0.00003 0.00003 2.10499 A4 2.13628 0.00000 0.00000 -0.00002 -0.00002 2.13626 A5 2.12775 -0.00001 0.00000 -0.00004 -0.00004 2.12771 A6 2.01871 0.00001 0.00000 0.00007 0.00007 2.01878 A7 2.04181 0.00001 0.00000 0.00004 0.00004 2.04186 A8 2.10503 -0.00001 0.00000 -0.00003 -0.00003 2.10500 A9 2.13634 0.00000 0.00000 -0.00001 -0.00001 2.13632 A10 2.13632 -0.00001 0.00000 -0.00005 -0.00005 2.13628 A11 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12769 A12 2.01871 0.00001 0.00000 0.00007 0.00007 2.01878 A13 1.92577 -0.00001 0.00000 -0.00001 -0.00001 1.92576 A14 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88454 A15 1.97858 0.00001 0.00000 0.00004 0.00004 1.97862 A16 1.84848 0.00000 0.00000 -0.00008 -0.00008 1.84840 A17 1.90955 0.00000 0.00000 0.00006 0.00006 1.90962 A18 1.91219 0.00000 0.00000 0.00001 0.00001 1.91221 A19 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A20 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92583 -0.00001 0.00000 -0.00005 -0.00005 1.92577 A22 1.91213 0.00000 0.00000 0.00007 0.00007 1.91220 A23 1.90959 0.00000 0.00000 0.00003 0.00003 1.90962 A24 1.84840 0.00000 0.00000 -0.00003 -0.00003 1.84837 D1 -0.00892 0.00000 0.00000 0.00027 0.00027 -0.00865 D2 -3.11701 0.00000 0.00000 0.00008 0.00008 -3.11694 D3 3.13547 0.00000 0.00000 0.00004 0.00004 3.13551 D4 0.02738 0.00000 0.00000 -0.00015 -0.00015 0.02723 D5 0.19111 0.00000 0.00000 -0.00021 -0.00021 0.19089 D6 -2.95306 0.00000 0.00000 -0.00009 -0.00009 -2.95315 D7 -2.95314 0.00000 0.00000 0.00001 0.00001 -2.95313 D8 0.18588 0.00000 0.00000 0.00013 0.00013 0.18601 D9 -2.55723 0.00000 0.00000 -0.00004 -0.00004 -2.55727 D10 1.71327 0.00001 0.00000 0.00008 0.00008 1.71335 D11 -0.40861 0.00000 0.00000 0.00006 0.00006 -0.40855 D12 0.61574 -0.00001 0.00000 -0.00022 -0.00022 0.61552 D13 -1.39694 0.00000 0.00000 -0.00010 -0.00010 -1.39704 D14 2.76436 0.00000 0.00000 -0.00012 -0.00012 2.76424 D15 3.13548 0.00000 0.00000 0.00005 0.00005 3.13553 D16 0.02729 0.00000 0.00000 -0.00003 -0.00003 0.02726 D17 -0.00882 0.00000 0.00000 0.00017 0.00017 -0.00865 D18 -3.11701 0.00000 0.00000 0.00010 0.00010 -3.11692 D19 -0.40855 0.00000 0.00000 -0.00004 -0.00004 -0.40859 D20 1.71328 0.00001 0.00000 0.00004 0.00004 1.71332 D21 -2.55730 0.00000 0.00000 -0.00004 -0.00004 -2.55733 D22 2.76433 0.00000 0.00000 -0.00011 -0.00011 2.76422 D23 -1.39702 0.00000 0.00000 -0.00003 -0.00003 -1.39706 D24 0.61558 0.00000 0.00000 -0.00011 -0.00011 0.61548 D25 0.56963 0.00000 0.00000 0.00004 0.00004 0.56968 D26 -1.53668 0.00000 0.00000 0.00001 0.00001 -1.53667 D27 2.72729 0.00000 0.00000 -0.00001 -0.00001 2.72729 D28 2.72715 0.00000 0.00000 0.00011 0.00011 2.72726 D29 0.62084 0.00000 0.00000 0.00007 0.00007 0.62091 D30 -1.39837 0.00000 0.00000 0.00006 0.00006 -1.39831 D31 -1.53671 0.00000 0.00000 0.00005 0.00005 -1.53666 D32 2.64016 0.00000 0.00000 0.00002 0.00002 2.64018 D33 0.62095 0.00000 0.00000 0.00000 0.00000 0.62095 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-9.413648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4647 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5018 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1072 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1121 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4028 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9916 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6054 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.3998 -DE/DX = 0.0 ! ! A5 A(1,3,9) 121.911 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.6636 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.9873 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6095 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.403 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.4022 -DE/DX = 0.0 ! ! A11 A(5,7,12) 121.9088 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.6636 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.3386 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.9781 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3644 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9102 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4093 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5605 -DE/DX = 0.0 ! ! A19 A(7,12,9) 113.3674 -DE/DX = 0.0 ! ! A20 A(7,12,13) 107.9773 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.3418 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5569 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4116 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9054 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.5112 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -178.5918 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.6494 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.5688 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 10.9495 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -169.1978 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.2026 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 10.6501 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -146.5185 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 98.1631 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -23.4117 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 35.2794 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -80.039 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 158.3862 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 179.65 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.5637 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.5056 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -178.5918 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -23.4079 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 98.1638 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -146.5223 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 158.3847 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -80.0436 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 35.2703 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 32.6374 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -88.0454 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 156.2624 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 156.2544 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 35.5715 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -80.1207 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -88.047 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 151.2701 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 35.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087186 0.000000 3 C 1.342277 2.132526 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446152 0.000000 6 H 2.184614 2.458443 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839646 3.924364 1.342259 8 H 3.446180 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492707 1.501821 2.202413 2.882097 10 H 3.330123 4.240189 2.153460 2.436030 3.859835 11 H 3.047182 3.999715 2.126757 2.661370 3.376718 12 C 2.882111 3.955524 2.542507 3.494424 2.487585 13 H 3.376701 4.363799 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330115 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107247 0.000000 11 H 4.363826 3.032075 3.865320 1.112052 1.771366 12 C 3.492659 1.501808 2.202394 1.540669 2.175649 13 H 3.999666 2.126741 2.661378 2.181144 2.368724 14 H 4.240198 2.153481 2.436025 2.175670 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056839 1.112062 0.000000 14 H 2.368845 1.107236 1.771309 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271320 -0.727814 -0.080354 2 1 0 -2.235716 -1.208011 -0.226385 3 6 0 -0.121093 -1.418964 -0.048803 4 1 0 -0.087842 -2.499699 -0.159313 5 6 0 -1.271154 0.728038 0.080373 6 1 0 -2.235478 1.208383 0.226367 7 6 0 -0.120838 1.419005 0.048779 8 1 0 -0.087373 2.499723 0.159299 9 6 0 1.202087 -0.748004 0.184593 10 1 0 2.001294 -1.266360 -0.379828 11 1 0 1.462058 -0.866264 1.259344 12 6 0 1.202203 0.747784 -0.184568 13 1 0 1.462189 0.865935 -1.259337 14 1 0 2.001554 1.266025 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833646 5.0087079 2.6463061 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H8|YRT13|19-Oct-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-1.271321,-0.727812,-0.080354|H,-2.23 5718,-1.208007,-0.226385|C,-0.121095,-1.418964,-0.048803|H,-0.087846,- 2.499699,-0.159313|C,-1.271153,0.72804,0.080373|H,-2.235476,1.208387,0 .226367|C,-0.120836,1.419005,0.048779|H,-0.087369,2.499723,0.159299|C, 1.202086,-0.748006,0.184593|H,2.001292,-1.266363,-0.379828|H,1.462057, -0.866266,1.259344|C,1.202204,0.747782,-0.184568|H,1.46219,0.865933,-1 .259337|H,2.001556,1.266022,0.379732||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0310462|RMSD=5.595e-009|RMSF=1.608e-005|Dipole=0.2951346,-0.00 00456,-0.0000472|PG=C01 [X(C6H8)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:58:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 2\Cyclohexadiene_PM6_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.271321,-0.727812,-0.080354 H,0,-2.235718,-1.208007,-0.226385 C,0,-0.121095,-1.418964,-0.048803 H,0,-0.087846,-2.499699,-0.159313 C,0,-1.271153,0.72804,0.080373 H,0,-2.235476,1.208387,0.226367 C,0,-0.120836,1.419005,0.048779 H,0,-0.087369,2.499723,0.159299 C,0,1.202086,-0.748006,0.184593 H,0,2.001292,-1.266363,-0.379828 H,0,1.462057,-0.866266,1.259344 C,0,1.202204,0.747782,-0.184568 H,0,1.46219,0.865933,-1.259337 H,0,2.001556,1.266022,0.379732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4647 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3423 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1121 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5407 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1072 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.4028 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9916 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.6054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.3998 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 121.911 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 115.6636 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 116.9873 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.6095 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 122.403 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.4022 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 121.9088 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 115.6636 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.3386 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.9781 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.3644 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9102 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4093 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5605 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 113.3674 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 107.9773 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 110.3418 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5569 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4116 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9054 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.5112 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -178.5918 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.6494 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) 1.5688 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 10.9495 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -169.1978 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -169.2026 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 10.6501 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) -146.5185 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) 98.1631 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,12) -23.4117 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) 35.2794 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,11) -80.039 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,12) 158.3862 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) 179.65 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,12) 1.5637 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.5056 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) -178.5918 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) -23.4079 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) 98.1638 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) -146.5223 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) 158.3847 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) -80.0436 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) 35.2703 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,7) 32.6374 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -88.0454 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 156.2624 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) 156.2544 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 35.5715 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -80.1207 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) -88.047 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 151.2701 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 35.578 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 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087186 0.000000 3 C 1.342277 2.132526 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446152 0.000000 6 H 2.184614 2.458443 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839646 3.924364 1.342259 8 H 3.446180 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492707 1.501821 2.202413 2.882097 10 H 3.330123 4.240189 2.153460 2.436030 3.859835 11 H 3.047182 3.999715 2.126757 2.661370 3.376718 12 C 2.882111 3.955524 2.542507 3.494424 2.487585 13 H 3.376701 4.363799 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330115 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107247 0.000000 11 H 4.363826 3.032075 3.865320 1.112052 1.771366 12 C 3.492659 1.501808 2.202394 1.540669 2.175649 13 H 3.999666 2.126741 2.661378 2.181144 2.368724 14 H 4.240198 2.153481 2.436025 2.175670 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056839 1.112062 0.000000 14 H 2.368845 1.107236 1.771309 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271320 -0.727814 -0.080354 2 1 0 -2.235716 -1.208011 -0.226385 3 6 0 -0.121093 -1.418964 -0.048803 4 1 0 -0.087842 -2.499699 -0.159313 5 6 0 -1.271154 0.728038 0.080373 6 1 0 -2.235478 1.208383 0.226367 7 6 0 -0.120838 1.419005 0.048779 8 1 0 -0.087373 2.499723 0.159299 9 6 0 1.202087 -0.748004 0.184593 10 1 0 2.001294 -1.266360 -0.379828 11 1 0 1.462058 -0.866264 1.259344 12 6 0 1.202203 0.747784 -0.184568 13 1 0 1.462189 0.865935 -1.259337 14 1 0 2.001554 1.266025 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833646 5.0087079 2.6463061 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402446174621 -1.375369147713 -0.151847010734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.224890955900 -2.282809064234 -0.427805607645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.228831982462 -2.681453713564 -0.092224261515 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.165997255171 -4.723746786627 -0.301057896460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.402133042449 1.375792422798 0.151883001427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.224440848638 2.283513825630 0.427771678471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.228351007128 2.681530470821 0.092178993984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.165110765687 4.723791617507 0.301031526191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 2.271615730760 -1.413522900747 0.348830258996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 3.781897740425 -2.393073286321 -0.717770854653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 2.762890075942 -1.637001137905 2.379815310041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.271834257524 1.413106772458 -0.348782929946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.763136243544 1.636380580146 -2.379801996061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.782389075739 2.392440827488 0.717589526841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116063474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 2\Cyclohexadiene_PM6_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461714226E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55677 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48648 -0.46497 -0.42933 -0.41361 -0.41197 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14674 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21098 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 1 1 C 1S 0.34932 0.41090 0.26880 -0.28006 -0.21036 2 1PX 0.12158 -0.01925 0.11017 0.00448 0.23638 3 1PY 0.04469 0.07127 -0.18267 0.17509 -0.24207 4 1PZ 0.01266 0.00809 -0.00243 0.02985 -0.01008 5 2 H 1S 0.10393 0.18166 0.11469 -0.17473 -0.15799 6 3 C 1S 0.36470 0.07065 0.47017 -0.02809 0.36308 7 1PX -0.00566 -0.23047 -0.03381 0.31090 0.01524 8 1PY 0.12124 0.02928 0.00387 -0.01223 -0.14837 9 1PZ 0.01140 -0.01590 0.00726 0.04993 -0.01073 10 4 H 1S 0.11484 0.01527 0.21442 -0.00145 0.25549 11 5 C 1S 0.34934 0.41099 -0.26864 0.28006 -0.21037 12 1PX 0.12158 -0.01924 -0.11021 -0.00445 0.23644 13 1PY -0.04470 -0.07120 -0.18269 0.17510 0.24202 14 1PZ -0.01267 -0.00809 -0.00243 0.02984 0.01008 15 6 H 1S 0.10394 0.18170 -0.11462 0.17472 -0.15801 16 7 C 1S 0.36472 0.07080 -0.47014 0.02809 0.36306 17 1PX -0.00568 -0.23049 0.03373 -0.31091 0.01527 18 1PY -0.12124 -0.02924 0.00386 -0.01218 0.14837 19 1PZ -0.01140 0.01590 0.00726 0.04993 0.01073 20 8 H 1S 0.11485 0.01533 -0.21442 0.00144 0.25549 21 9 C 1S 0.37220 -0.39235 0.22977 0.36238 -0.14254 22 1PX -0.08399 -0.07807 -0.08288 0.03388 -0.18522 23 1PY 0.05425 -0.07254 -0.14034 -0.19050 -0.16074 24 1PZ -0.02386 0.01453 -0.00012 0.05616 -0.00515 25 10 H 1S 0.13631 -0.19306 0.10722 0.21091 -0.09710 26 11 H 1S 0.14655 -0.17432 0.10003 0.20732 -0.08264 27 12 C 1S 0.37222 -0.39228 -0.22987 -0.36237 -0.14255 28 1PX -0.08400 -0.07809 0.08284 -0.03392 -0.18519 29 1PY -0.05423 0.07260 -0.14034 -0.19050 0.16077 30 1PZ 0.02385 -0.01452 -0.00012 0.05617 0.00516 31 13 H 1S 0.14656 -0.17429 -0.10007 -0.20731 -0.08266 32 14 H 1S 0.13631 -0.19303 -0.10727 -0.21092 -0.09711 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60667 -0.55677 -0.53173 -0.51211 1 1 C 1S 0.04094 0.20920 -0.11562 0.00195 0.03964 2 1PX -0.32155 -0.14084 0.16126 -0.22059 0.29790 3 1PY -0.18843 -0.10372 0.03916 0.33088 0.01679 4 1PZ -0.03527 0.02567 0.15472 0.04162 0.04527 5 2 H 1S 0.26173 0.21544 -0.18712 0.03745 -0.18075 6 3 C 1S 0.03060 -0.20396 0.12602 0.02744 0.06119 7 1PX -0.01831 -0.12281 -0.03424 0.40126 -0.02333 8 1PY -0.34722 0.17817 -0.07051 -0.04385 0.46609 9 1PZ -0.03088 0.10275 0.16518 0.07988 0.03253 10 4 H 1S 0.24142 -0.23258 0.10341 0.05357 -0.31623 11 5 C 1S 0.04091 -0.20920 0.11562 0.00195 -0.03964 12 1PX -0.32150 0.14084 -0.16125 -0.22071 -0.29781 13 1PY 0.18849 -0.10377 0.03917 -0.33084 0.01681 14 1PZ 0.03527 0.02567 0.15472 -0.04161 0.04527 15 6 H 1S 0.26171 -0.21546 0.18710 0.03749 0.18068 16 7 C 1S 0.03063 0.20395 -0.12602 0.02743 -0.06118 17 1PX -0.01825 0.12286 0.03423 0.40128 0.02335 18 1PY 0.34726 0.17811 -0.07050 0.04384 0.46611 19 1PZ 0.03089 0.10274 0.16517 -0.07988 0.03255 20 8 H 1S 0.24146 0.23255 -0.10339 0.05361 0.31625 21 9 C 1S 0.01649 0.15891 -0.09260 -0.00263 0.04647 22 1PX 0.23731 0.13182 -0.17392 -0.28021 -0.16770 23 1PY -0.14475 0.01442 0.12993 -0.28175 -0.01798 24 1PZ 0.01267 0.31015 0.38953 0.05198 -0.11708 25 10 H 1S 0.16298 0.02860 -0.31712 -0.07134 -0.01686 26 11 H 1S 0.06589 0.29267 0.17932 0.00786 -0.08667 27 12 C 1S 0.01646 -0.15889 0.09261 -0.00264 -0.04649 28 1PX 0.23733 -0.13185 0.17396 -0.28016 0.16778 29 1PY 0.14470 0.01443 0.12993 0.28179 -0.01803 30 1PZ -0.01265 0.31013 0.38950 -0.05202 -0.11704 31 13 H 1S 0.06585 -0.29266 -0.17931 0.00788 0.08664 32 14 H 1S 0.16298 -0.02865 0.31711 -0.07136 0.01691 11 12 13 14 15 O O O O O Eigenvalues -- -0.48648 -0.46497 -0.42933 -0.41361 -0.41197 1 1 C 1S -0.06573 0.00481 -0.03305 -0.01168 0.01116 2 1PX -0.23774 -0.01025 0.29552 -0.02732 -0.07505 3 1PY -0.27293 0.14382 -0.01452 -0.32692 -0.06634 4 1PZ -0.05058 -0.08858 0.02204 -0.06129 0.54124 5 2 H 1S 0.22441 -0.02981 -0.24245 0.14803 0.02767 6 3 C 1S 0.01141 0.02646 -0.02615 0.00305 -0.02373 7 1PX 0.09258 0.09902 -0.36450 0.05659 -0.03194 8 1PY 0.03140 -0.03978 -0.08596 0.30992 -0.05756 9 1PZ -0.00187 -0.22099 -0.07268 -0.00275 0.37227 10 4 H 1S -0.01832 0.07102 0.05376 -0.27227 0.00080 11 5 C 1S -0.06573 0.00481 0.03304 -0.01168 -0.01114 12 1PX -0.23774 -0.01024 -0.29553 -0.02731 0.07505 13 1PY 0.27298 -0.14382 -0.01450 0.32689 -0.06646 14 1PZ 0.05060 0.08863 0.02204 0.06152 0.54121 15 6 H 1S 0.22444 -0.02984 0.24243 0.14809 -0.02774 16 7 C 1S 0.01138 0.02647 0.02615 0.00305 0.02371 17 1PX 0.09255 0.09903 0.36446 0.05663 0.03190 18 1PY -0.03134 0.03972 -0.08596 -0.30994 -0.05743 19 1PZ 0.00190 0.22104 -0.07266 0.00290 0.37225 20 8 H 1S -0.01828 0.07099 -0.05370 -0.27227 -0.00070 21 9 C 1S 0.08630 0.00601 -0.01228 0.00235 -0.01452 22 1PX -0.30837 0.02529 0.38990 -0.05541 0.04366 23 1PY 0.36759 0.09156 0.02983 -0.38134 -0.04401 24 1PZ -0.04511 -0.48282 0.01724 -0.11128 -0.15236 25 10 H 1S -0.23866 0.17588 0.20894 0.16660 0.10594 26 11 H 1S -0.07126 -0.36243 0.07746 -0.06733 -0.11895 27 12 C 1S 0.08631 0.00602 0.01230 0.00235 0.01452 28 1PX -0.30837 0.02526 -0.38988 -0.05542 -0.04365 29 1PY -0.36753 -0.09155 0.02979 0.38135 -0.04415 30 1PZ 0.04512 0.48285 0.01722 0.11122 -0.15245 31 13 H 1S -0.07123 -0.36244 -0.07745 -0.06731 0.11903 32 14 H 1S -0.23863 0.17586 -0.20899 0.16652 -0.10602 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14674 0.15498 1 1 C 1S -0.00149 -0.00106 0.00027 0.04294 -0.01233 2 1PX -0.03038 0.04216 0.05699 -0.01187 0.11577 3 1PY -0.04747 0.04448 0.05946 0.20445 -0.01880 4 1PZ 0.41936 -0.41482 -0.54849 0.00407 0.02018 5 2 H 1S -0.01081 -0.01360 0.01834 0.07492 0.16276 6 3 C 1S 0.01011 0.00171 -0.00829 0.08861 0.18854 7 1PX -0.04697 -0.06784 -0.02721 0.11922 0.39926 8 1PY -0.04305 -0.05680 -0.04888 0.16472 0.15509 9 1PZ 0.50395 0.54968 0.42511 0.07046 0.04841 10 4 H 1S -0.00314 -0.00762 0.00707 0.15721 -0.00693 11 5 C 1S -0.00150 0.00106 0.00029 -0.04295 -0.01228 12 1PX -0.03037 -0.04214 0.05698 0.01192 0.11577 13 1PY 0.04747 0.04448 -0.05947 0.20445 0.01867 14 1PZ -0.41935 -0.41480 0.54851 0.00406 -0.02020 15 6 H 1S -0.01081 0.01360 0.01833 -0.07489 0.16278 16 7 C 1S 0.01013 -0.00173 -0.00828 -0.08854 0.18854 17 1PX -0.04696 0.06782 -0.02719 -0.11910 0.39925 18 1PY 0.04304 -0.05680 0.04888 0.16468 -0.15521 19 1PZ -0.50395 0.54965 -0.42514 0.07045 -0.04840 20 8 H 1S -0.00315 0.00763 0.00706 -0.15721 -0.00686 21 9 C 1S 0.01284 -0.02397 0.00913 0.11224 -0.13871 22 1PX 0.01433 0.00086 0.00355 0.12490 0.41389 23 1PY 0.04025 -0.04862 0.02000 0.57436 0.12546 24 1PZ -0.16649 -0.01308 -0.00300 -0.07693 0.07858 25 10 H 1S 0.08612 0.05960 0.04042 0.08583 -0.14289 26 11 H 1S -0.15995 -0.08548 -0.07689 0.01991 -0.06995 27 12 C 1S 0.01283 0.02398 0.00912 -0.11228 -0.13870 28 1PX 0.01432 -0.00088 0.00356 -0.12468 0.41387 29 1PY -0.04024 -0.04861 -0.01999 0.57434 -0.12566 30 1PZ 0.16650 -0.01308 0.00300 -0.07698 -0.07858 31 13 H 1S -0.15995 0.08549 -0.07690 -0.01993 -0.06995 32 14 H 1S 0.08611 -0.05960 0.04042 -0.08586 -0.14284 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18074 0.20115 0.21098 0.21259 1 1 C 1S 0.18616 0.15560 -0.06286 0.16951 -0.05016 2 1PX 0.05145 -0.11384 -0.06026 0.32052 0.29366 3 1PY 0.35347 0.42363 -0.02570 -0.10215 0.00529 4 1PZ 0.05433 0.03666 0.01404 0.01544 0.05762 5 2 H 1S 0.08296 -0.04916 -0.01335 0.10645 0.29878 6 3 C 1S 0.10625 -0.13960 -0.01504 -0.23498 -0.28196 7 1PX 0.18763 -0.33439 -0.09099 0.13827 0.06998 8 1PY 0.14819 0.02670 0.02003 -0.30080 0.07620 9 1PZ 0.00223 -0.02530 -0.07176 0.00348 -0.01949 10 4 H 1S 0.06691 0.17828 0.02592 -0.10620 0.27664 11 5 C 1S -0.18617 -0.15560 0.06286 0.16941 -0.05011 12 1PX -0.05142 0.11389 0.06031 0.32047 0.29364 13 1PY 0.35347 0.42361 -0.02571 0.10213 -0.00529 14 1PZ 0.05434 0.03665 0.01403 -0.01544 -0.05761 15 6 H 1S -0.08298 0.04915 0.01339 0.10647 0.29870 16 7 C 1S -0.10620 0.13965 0.01502 -0.23488 -0.28198 17 1PX -0.18760 0.33443 0.09103 0.13828 0.06997 18 1PY 0.14820 0.02660 0.02003 0.30078 -0.07614 19 1PZ 0.00220 -0.02530 -0.07177 -0.00348 0.01948 20 8 H 1S -0.06693 -0.17828 -0.02593 -0.10628 0.27659 21 9 C 1S -0.25634 0.10144 0.04418 0.14670 -0.05460 22 1PX 0.26887 -0.26758 -0.21417 0.00356 -0.16330 23 1PY -0.24317 -0.10132 0.07820 -0.12486 0.05901 24 1PZ 0.20661 -0.11166 0.38278 -0.21933 0.18914 25 10 H 1S 0.00339 0.00065 0.37025 -0.27397 0.26577 26 11 H 1S -0.12314 0.10251 -0.37285 0.10116 -0.10966 27 12 C 1S 0.25633 -0.10146 -0.04423 0.14665 -0.05454 28 1PX -0.26886 0.26761 0.21420 0.00357 -0.16333 29 1PY -0.24311 -0.10140 0.07818 0.12488 -0.05902 30 1PZ 0.20665 -0.11169 0.38286 0.21926 -0.18912 31 13 H 1S 0.12317 -0.10254 0.37296 0.10115 -0.10969 32 14 H 1S -0.00343 -0.00065 -0.37028 -0.27389 0.26574 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23622 1 1 C 1S 0.37812 -0.15434 0.11195 0.27858 0.00555 2 1PX 0.07956 -0.01396 -0.09924 -0.12302 -0.15745 3 1PY -0.13416 0.08536 -0.10588 0.07887 0.15197 4 1PZ -0.01055 -0.01381 -0.01887 -0.00105 0.00743 5 2 H 1S -0.28654 0.13030 -0.20182 -0.26096 -0.06236 6 3 C 1S -0.30308 -0.04354 -0.20079 0.14075 0.21765 7 1PX 0.20357 -0.09260 -0.01862 0.11659 -0.13165 8 1PY -0.04721 0.24771 0.23518 -0.25053 -0.15904 9 1PZ 0.01211 0.06657 0.01299 -0.01615 -0.02860 10 4 H 1S 0.18390 0.25483 0.34803 -0.30986 -0.26521 11 5 C 1S -0.37804 -0.15448 0.11217 -0.27848 -0.00565 12 1PX -0.07962 -0.01399 -0.09922 0.12303 0.15754 13 1PY -0.13408 -0.08547 0.10588 0.07894 0.15187 14 1PZ -0.01054 0.01380 0.01886 -0.00103 0.00741 15 6 H 1S 0.28642 0.13043 -0.20198 0.26085 0.06250 16 7 C 1S 0.30307 -0.04335 -0.20083 -0.14092 -0.21765 17 1PX -0.20351 -0.09272 -0.01854 -0.11658 0.13156 18 1PY -0.04717 -0.24763 -0.23504 -0.25067 -0.15903 19 1PZ 0.01215 -0.06655 -0.01300 -0.01618 -0.02860 20 8 H 1S -0.18390 0.25463 0.34794 0.31012 0.26519 21 9 C 1S 0.18534 -0.14349 0.24010 -0.19553 0.32695 22 1PX 0.03045 0.02032 0.12243 -0.10539 0.17984 23 1PY 0.01208 -0.02728 -0.14499 0.11479 0.01858 24 1PZ 0.03926 -0.35402 0.05701 -0.02114 0.04383 25 10 H 1S -0.12774 -0.11059 -0.24851 0.22055 -0.27207 26 11 H 1S -0.16688 0.38864 -0.22242 0.16960 -0.26737 27 12 C 1S -0.18528 -0.14362 0.24001 0.19556 -0.32692 28 1PX -0.03046 0.02027 0.12240 0.10546 -0.17987 29 1PY 0.01205 0.02727 0.14492 0.11481 0.01863 30 1PZ 0.03899 0.35397 -0.05697 -0.02109 0.04384 31 13 H 1S 0.16660 0.38869 -0.22230 -0.16957 0.26735 32 14 H 1S 0.12785 -0.11043 -0.24844 -0.22064 0.27206 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S -0.06547 -0.30131 2 1PX -0.43907 0.05527 3 1PY -0.15002 0.22873 4 1PZ -0.04788 0.03606 5 2 H 1S -0.33610 0.32133 6 3 C 1S 0.13358 0.12222 7 1PX -0.07174 -0.26134 8 1PY 0.30234 -0.01094 9 1PZ 0.02401 -0.03584 10 4 H 1S 0.15603 -0.08238 11 5 C 1S 0.06435 -0.30166 12 1PX 0.43928 0.05353 13 1PY -0.15096 -0.22820 14 1PZ -0.04802 -0.03586 15 6 H 1S 0.33734 0.32011 16 7 C 1S -0.13312 0.12278 17 1PX 0.07080 -0.26169 18 1PY 0.30244 0.00980 19 1PZ 0.02415 0.03575 20 8 H 1S -0.15640 -0.08179 21 9 C 1S -0.09402 0.23939 22 1PX 0.11220 0.07270 23 1PY -0.04876 -0.13438 24 1PZ 0.00117 0.04964 25 10 H 1S -0.02047 -0.19578 26 11 H 1S 0.03209 -0.19182 27 12 C 1S 0.09496 0.23913 28 1PX -0.11194 0.07324 29 1PY -0.04822 0.13458 30 1PZ 0.00096 -0.04966 31 13 H 1S -0.03285 -0.19176 32 14 H 1S 0.01973 -0.19599 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX -0.06273 1.04217 3 1PY -0.02539 0.03100 0.99236 4 1PZ -0.00586 0.00722 -0.00240 1.02859 5 2 H 1S 0.57198 -0.70725 -0.35415 -0.10614 0.85855 6 3 C 1S 0.32144 0.44507 -0.25153 0.00872 -0.01908 7 1PX -0.42636 -0.40249 0.33517 -0.09365 0.01106 8 1PY 0.27210 0.33577 -0.06085 -0.08016 -0.01484 9 1PZ -0.00969 -0.09518 -0.07988 0.93347 0.00119 10 4 H 1S -0.01902 -0.01911 0.00717 -0.00102 -0.01486 11 5 C 1S 0.26152 0.01150 0.47043 0.05185 -0.01845 12 1PX 0.01141 0.08343 0.00181 0.00490 -0.00236 13 1PY -0.47043 -0.00196 -0.66744 -0.10333 0.02391 14 1PZ -0.05185 -0.00492 -0.10333 0.25522 -0.00363 15 6 H 1S -0.01844 -0.00236 -0.02390 0.00363 -0.01067 16 7 C 1S 0.00145 -0.00692 -0.00457 0.00218 0.03724 17 1PX 0.00210 0.00874 0.01904 0.00816 -0.04272 18 1PY 0.01014 -0.00912 0.01603 0.00568 -0.02850 19 1PZ 0.00254 -0.01095 0.00030 -0.00942 0.02038 20 8 H 1S 0.04853 0.00220 0.07673 0.01203 -0.01297 21 9 C 1S 0.00014 -0.01143 -0.00315 -0.00678 0.04464 22 1PX 0.00919 0.02710 -0.01493 0.01044 -0.07568 23 1PY -0.00282 0.01784 0.00774 -0.00041 -0.03384 24 1PZ -0.00258 0.00971 0.00804 -0.06769 -0.01459 25 10 H 1S 0.03141 0.02961 -0.02997 0.06741 -0.00877 26 11 H 1S 0.01126 0.02345 0.00250 -0.10671 -0.00184 27 12 C 1S -0.02508 -0.01516 -0.01626 0.01729 0.00954 28 1PX 0.02167 0.00154 0.02823 0.00120 -0.00576 29 1PY 0.00859 0.01959 -0.01548 -0.03515 -0.00296 30 1PZ -0.00872 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-0.07618 0.12746 0.01047 25 10 H 1S -0.00633 0.00296 -0.00273 -0.02994 -0.01092 26 11 H 1S 0.00147 -0.00435 -0.00590 0.04353 0.01376 27 12 C 1S 0.00131 0.00096 -0.00604 -0.00306 0.03095 28 1PX 0.00704 0.01102 -0.00877 0.01313 -0.00192 29 1PY 0.00397 0.01419 0.01578 0.01471 -0.05991 30 1PZ 0.00649 0.00095 -0.00453 0.02138 0.01301 31 13 H 1S 0.00300 0.00934 0.00552 -0.02856 0.00134 32 14 H 1S 0.03494 0.04240 0.02378 0.02770 -0.01048 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX -0.06272 1.04217 13 1PY 0.02540 -0.03101 0.99237 14 1PZ 0.00586 -0.00722 -0.00240 1.02859 15 6 H 1S 0.57197 -0.70720 0.35428 0.10613 0.85856 16 7 C 1S 0.32145 0.44511 0.25146 -0.00876 -0.01908 17 1PX -0.42641 -0.40259 -0.33511 0.09365 0.01106 18 1PY -0.27204 -0.33570 -0.06073 -0.08015 0.01484 19 1PZ 0.00972 0.09518 -0.07987 0.93348 -0.00119 20 8 H 1S -0.01902 -0.01910 -0.00717 0.00102 -0.01486 21 9 C 1S -0.02508 -0.01515 0.01626 -0.01729 0.00954 22 1PX 0.02167 0.00153 -0.02824 -0.00121 -0.00576 23 1PY -0.00860 -0.01959 -0.01547 -0.03515 0.00296 24 1PZ 0.00872 0.00559 -0.00469 -0.00232 -0.00205 25 10 H 1S 0.00739 0.00416 -0.00364 0.00821 0.00615 26 11 H 1S 0.00326 0.00082 -0.00249 0.00505 0.00480 27 12 C 1S 0.00014 -0.01143 0.00315 0.00679 0.04464 28 1PX 0.00919 0.02709 0.01492 -0.01045 -0.07567 29 1PY 0.00282 -0.01785 0.00774 -0.00041 0.03385 30 1PZ 0.00258 -0.00971 0.00804 -0.06769 0.01459 31 13 H 1S 0.01126 0.02344 -0.00250 0.10672 -0.00184 32 14 H 1S 0.03141 0.02961 0.02997 -0.06741 -0.00877 16 17 18 19 20 16 7 C 1S 1.11354 17 1PX 0.01197 0.97398 18 1PY 0.06106 0.00703 1.05070 19 1PZ 0.00692 -0.00203 0.00396 0.99192 20 8 H 1S 0.57189 0.02406 0.79459 0.08115 0.86605 21 9 C 1S 0.00131 0.00096 0.00604 0.00306 0.03095 22 1PX 0.00704 0.01102 0.00876 -0.01313 -0.00191 23 1PY -0.00397 -0.01419 0.01578 0.01472 0.05991 24 1PZ -0.00649 -0.00095 -0.00453 0.02138 -0.01301 25 10 H 1S 0.03493 0.04239 -0.02379 -0.02770 -0.01048 26 11 H 1S 0.00300 0.00934 -0.00552 0.02856 0.00134 27 12 C 1S 0.23052 0.37060 -0.21342 -0.06810 -0.02163 28 1PX -0.43377 -0.53486 0.32559 0.11339 0.02834 29 1PY 0.19615 0.29322 -0.06875 -0.04172 -0.01002 30 1PZ 0.08569 0.13153 -0.07620 0.12747 -0.01047 31 13 H 1S 0.00147 -0.00434 0.00590 -0.04353 0.01376 32 14 H 1S -0.00634 0.00295 0.00273 0.02994 -0.01092 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.04217 1.03797 23 1PY -0.01953 -0.03331 1.00230 24 1PZ 0.01426 -0.01901 0.02134 1.13444 25 10 H 1S 0.51049 0.59285 -0.38463 -0.45524 0.86505 26 11 H 1S 0.50002 0.17991 -0.06984 0.81964 0.02221 27 12 C 1S 0.20046 -0.02610 0.42684 -0.10611 -0.00991 28 1PX -0.02617 0.08716 -0.02213 0.00201 0.00838 29 1PY -0.42683 0.02200 -0.69737 0.19361 0.00795 30 1PZ 0.10613 -0.00197 0.19363 0.01872 0.00167 31 13 H 1S 0.00095 -0.00278 -0.00219 0.01223 -0.02181 32 14 H 1S -0.00991 0.00838 -0.00795 -0.00167 0.01483 26 27 28 29 30 26 11 H 1S 0.85621 27 12 C 1S 0.00095 1.08236 28 1PX -0.00278 0.04217 1.03799 29 1PY 0.00220 0.01952 0.03330 1.00229 30 1PZ -0.01223 -0.01424 0.01902 0.02134 1.13445 31 13 H 1S 0.06236 0.50000 0.17990 0.06976 -0.81967 32 14 H 1S -0.02181 0.51049 0.59295 0.38455 0.45518 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.02222 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04217 3 1PY 0.00000 0.00000 0.99236 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11355 7 1PX 0.00000 0.97398 8 1PY 0.00000 0.00000 1.05070 9 1PZ 0.00000 0.00000 0.00000 0.99191 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10377 12 1PX 0.00000 1.04217 13 1PY 0.00000 0.00000 0.99237 14 1PZ 0.00000 0.00000 0.00000 1.02859 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11354 17 1PX 0.00000 0.97398 18 1PY 0.00000 0.00000 1.05070 19 1PZ 0.00000 0.00000 0.00000 0.99192 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03797 23 1PY 0.00000 0.00000 1.00230 24 1PZ 0.00000 0.00000 0.00000 1.13444 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86505 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85621 27 12 C 1S 0.00000 1.08236 28 1PX 0.00000 0.00000 1.03799 29 1PY 0.00000 0.00000 0.00000 1.00229 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13445 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04217 3 1PY 0.99236 4 1PZ 1.02859 5 2 H 1S 0.85855 6 3 C 1S 1.11355 7 1PX 0.97398 8 1PY 1.05070 9 1PZ 0.99191 10 4 H 1S 0.86606 11 5 C 1S 1.10377 12 1PX 1.04217 13 1PY 0.99237 14 1PZ 1.02859 15 6 H 1S 0.85856 16 7 C 1S 1.11354 17 1PX 0.97398 18 1PY 1.05070 19 1PZ 0.99192 20 8 H 1S 0.86605 21 9 C 1S 1.08237 22 1PX 1.03797 23 1PY 1.00230 24 1PZ 1.13444 25 10 H 1S 0.86505 26 11 H 1S 0.85621 27 12 C 1S 1.08236 28 1PX 1.03799 29 1PY 1.00229 30 1PZ 1.13445 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166902 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858551 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866056 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858555 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856211 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257091 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856213 0.000000 14 H 0.000000 0.865046 Mulliken charges: 1 1 C -0.166902 2 H 0.141449 3 C -0.130150 4 H 0.133944 5 C -0.166899 6 H 0.141445 7 C -0.130146 8 H 0.133948 9 C -0.257080 10 H 0.134954 11 H 0.143789 12 C -0.257091 13 H 0.143787 14 H 0.134954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025453 3 C 0.003794 5 C -0.025454 7 C 0.003802 9 C 0.021662 12 C 0.021649 APT charges: 1 1 C -0.193161 2 H 0.161468 3 C -0.114418 4 H 0.156615 5 C -0.193147 6 H 0.161460 7 C -0.114419 8 H 0.156623 9 C -0.292197 10 H 0.140278 11 H 0.141418 12 C -0.292219 13 H 0.141416 14 H 0.140283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031693 3 C 0.042196 5 C -0.031687 7 C 0.042204 9 C -0.010500 12 C -0.010519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= -0.0001 Z= -0.0001 Tot= 0.7502 N-N= 1.329116063474D+02 E-N=-2.262875723923D+02 KE=-1.967732732799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075165 -1.083078 2 O -0.950922 -0.960657 3 O -0.947154 -0.948090 4 O -0.796338 -0.790574 5 O -0.758342 -0.750704 6 O -0.632439 -0.618342 7 O -0.606674 -0.625517 8 O -0.556770 -0.567594 9 O -0.531734 -0.461640 10 O -0.512112 -0.499112 11 O -0.486481 -0.475836 12 O -0.464972 -0.475983 13 O -0.429330 -0.414628 14 O -0.413613 -0.410139 15 O -0.411966 -0.412552 16 O -0.324099 -0.344218 17 V 0.021343 -0.265260 18 V 0.079942 -0.225135 19 V 0.146736 -0.177319 20 V 0.154982 -0.185509 21 V 0.170051 -0.184981 22 V 0.180741 -0.164203 23 V 0.201150 -0.229357 24 V 0.210975 -0.180594 25 V 0.212594 -0.223043 26 V 0.221168 -0.228042 27 V 0.224215 -0.209759 28 V 0.229495 -0.228379 29 V 0.232623 -0.218934 30 V 0.236218 -0.211637 31 V 0.241560 -0.159635 32 V 0.241752 -0.195352 Total kinetic energy from orbitals=-1.967732732799D+01 Exact polarizability: 58.330 0.000 57.141 -0.001 0.108 20.315 Approx polarizability: 45.760 0.000 38.547 -0.001 0.676 13.666 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 --- -2.9755 -2.2179 -2.0144 0.0090 0.0582 0.3587 Low frequencies --- 120.0951 268.2067 437.7614 Diagonal vibrational polarizability: 2.9441561 2.0000089 7.3823710 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 -- 120.0950 268.2067 437.7614 Red. masses -- 1.7158 2.1101 1.9537 Frc consts -- 0.0146 0.0894 0.2206 IR Inten -- 0.4874 0.3593 0.1418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.01 0.01 -0.12 -0.01 -0.02 0.17 2 1 -0.03 -0.03 0.23 0.03 0.00 -0.18 -0.04 -0.08 0.55 3 6 -0.02 0.00 0.06 -0.01 0.00 0.18 0.02 0.01 -0.12 4 1 -0.05 -0.02 0.17 -0.04 -0.04 0.49 0.03 0.02 -0.21 5 6 -0.02 0.01 -0.08 -0.01 0.01 -0.12 -0.01 0.02 -0.17 6 1 -0.03 0.03 -0.23 -0.03 0.00 -0.18 -0.04 0.08 -0.55 7 6 -0.02 0.00 -0.06 0.01 0.00 0.18 0.02 -0.01 0.12 8 1 -0.05 0.02 -0.17 0.04 -0.04 0.49 0.03 -0.02 0.21 9 6 0.03 -0.04 -0.14 0.03 0.00 -0.05 0.00 0.01 0.00 10 1 -0.12 0.04 -0.42 -0.10 0.00 -0.26 0.12 0.01 0.18 11 1 0.28 -0.25 -0.22 0.29 -0.03 -0.12 -0.21 0.04 0.06 12 6 0.03 0.04 0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 0.28 0.25 0.22 -0.29 -0.03 -0.12 -0.21 -0.04 -0.06 14 1 -0.12 -0.04 0.42 0.10 0.00 -0.26 0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.9115 550.5242 711.5764 Red. masses -- 3.7273 5.9370 1.3252 Frc consts -- 0.5357 1.0601 0.3953 IR Inten -- 7.3203 0.5001 88.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 -0.22 0.03 -0.01 0.07 0.05 -0.02 2 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 0.06 -0.01 0.26 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 0.03 -0.03 -0.01 4 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 -0.08 -0.07 0.36 5 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 -0.07 0.05 -0.02 6 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 -0.06 -0.01 0.26 7 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 -0.03 -0.03 -0.01 8 1 0.05 0.06 -0.26 0.06 -0.36 0.12 0.08 -0.07 0.36 9 6 0.17 -0.17 0.06 0.19 0.05 0.04 0.01 -0.03 -0.06 10 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 0.19 -0.10 0.30 11 1 0.34 -0.31 -0.02 0.23 0.01 0.02 -0.30 0.19 0.07 12 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 -0.01 -0.03 -0.06 13 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 0.30 0.19 0.07 14 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 -0.19 -0.10 0.30 7 8 9 A A A Frequencies -- 794.9081 824.6446 897.4882 Red. masses -- 1.4093 1.2475 3.1174 Frc consts -- 0.5247 0.4998 1.4794 IR Inten -- 37.9581 1.2220 2.3170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 2 1 -0.10 -0.10 0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 3 6 0.00 0.06 -0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 1 0.01 0.02 0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 5 6 0.05 -0.03 -0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 6 1 0.10 -0.10 0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 7 6 0.00 0.06 -0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 8 1 -0.01 0.02 0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 9 6 0.03 -0.01 0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 10 1 -0.02 0.09 -0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 11 1 0.11 -0.26 -0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 12 6 -0.03 -0.01 0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 13 1 -0.11 -0.26 -0.01 0.22 0.01 0.02 0.09 0.23 0.06 14 1 0.02 0.09 -0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3631 952.7176 977.6324 Red. masses -- 1.3629 1.6767 2.3252 Frc consts -- 0.7237 0.8967 1.3094 IR Inten -- 0.9259 1.0233 6.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 -0.03 -0.02 0.12 0.03 -0.01 0.10 2 1 0.03 0.06 -0.43 0.02 0.07 -0.57 0.13 -0.05 -0.39 3 6 0.01 0.02 -0.09 -0.03 -0.03 0.00 0.07 0.08 -0.06 4 1 -0.03 -0.04 0.50 -0.12 -0.04 0.03 0.26 0.05 0.29 5 6 0.02 -0.01 0.08 -0.03 0.02 -0.12 0.03 0.01 -0.10 6 1 -0.03 0.06 -0.43 0.02 -0.07 0.57 0.13 0.05 0.39 7 6 -0.01 0.02 -0.09 -0.03 0.03 0.00 0.07 -0.08 0.06 8 1 0.03 -0.04 0.50 -0.12 0.04 -0.03 0.26 -0.05 -0.29 9 6 0.00 0.00 0.01 0.07 -0.06 -0.06 -0.13 0.13 -0.01 10 1 0.03 0.09 -0.04 0.19 -0.09 0.19 -0.12 0.24 -0.17 11 1 -0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 12 6 0.00 0.00 0.01 0.07 0.06 0.06 -0.13 -0.13 0.01 13 1 0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 14 1 -0.03 0.09 -0.04 0.19 0.09 -0.19 -0.12 -0.24 0.17 13 14 15 A A A Frequencies -- 1034.0949 1045.0660 1076.0848 Red. masses -- 2.1964 1.7767 2.4797 Frc consts -- 1.3838 1.1433 1.6918 IR Inten -- 1.4523 13.8509 1.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 2 1 0.05 -0.11 0.08 -0.22 0.35 0.02 0.08 0.23 0.01 3 6 0.02 0.03 0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 4 1 0.21 0.08 -0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 5 6 0.01 0.00 0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 6 1 0.05 0.11 -0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 7 6 0.02 -0.03 -0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 8 1 0.21 -0.08 0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 9 6 -0.04 0.06 -0.16 0.13 0.03 0.01 -0.06 -0.04 -0.01 10 1 0.22 0.14 0.16 0.34 0.37 0.05 -0.09 -0.08 -0.01 11 1 -0.40 0.09 -0.01 0.10 0.08 0.01 -0.15 -0.05 0.02 12 6 -0.04 -0.06 0.16 -0.13 0.03 0.01 -0.06 0.04 0.01 13 1 -0.40 -0.09 0.01 -0.10 0.08 0.01 -0.15 0.05 -0.02 14 1 0.22 -0.14 -0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.1369 1146.9486 1174.0305 Red. masses -- 1.1553 1.1384 1.2088 Frc consts -- 0.8724 0.8824 0.9816 IR Inten -- 5.2751 2.0226 0.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 2 1 -0.05 0.08 0.02 0.05 -0.13 -0.01 -0.28 0.57 0.03 3 6 0.00 -0.02 -0.06 0.01 0.00 0.02 -0.04 -0.01 0.00 4 1 -0.04 -0.03 0.11 -0.09 0.00 -0.01 0.09 0.01 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.01 6 1 0.05 0.08 0.02 0.05 0.13 0.01 -0.28 -0.57 -0.03 7 6 0.00 -0.02 -0.06 0.01 0.00 -0.02 -0.04 0.01 0.00 8 1 0.04 -0.03 0.11 -0.09 0.00 0.01 0.09 -0.01 0.00 9 6 0.02 0.00 0.05 0.00 -0.04 0.06 0.04 0.07 0.00 10 1 -0.21 -0.29 -0.02 0.24 0.44 -0.04 0.14 0.22 0.01 11 1 0.34 0.48 0.01 -0.11 -0.45 0.03 0.05 -0.03 -0.01 12 6 -0.02 0.00 0.05 0.00 0.04 -0.06 0.04 -0.07 0.00 13 1 -0.34 0.48 0.01 -0.11 0.45 -0.03 0.05 0.03 0.01 14 1 0.21 -0.29 -0.02 0.24 -0.44 0.04 0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5873 1210.6336 1262.3986 Red. masses -- 1.0215 1.0490 1.1155 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1073 3.4163 16.8606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 1 -0.16 0.33 0.03 0.06 -0.14 -0.01 0.01 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 4 1 0.57 0.01 0.05 -0.32 -0.02 -0.02 -0.04 -0.01 0.00 5 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.16 0.33 0.03 0.06 0.14 0.01 -0.01 -0.02 0.00 7 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 8 1 -0.57 0.01 0.05 -0.32 0.02 0.02 0.04 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 0.03 -0.02 10 1 -0.05 -0.14 0.04 0.21 0.30 0.02 0.20 -0.10 0.43 11 1 -0.03 -0.10 -0.01 0.28 0.39 -0.05 0.43 -0.21 -0.16 12 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.03 -0.02 13 1 0.03 -0.10 -0.01 0.28 -0.39 0.05 -0.43 -0.21 -0.16 14 1 0.05 -0.14 0.04 0.21 -0.30 -0.02 -0.20 -0.10 0.44 22 23 24 A A A Frequencies -- 1266.2711 1301.5626 1311.5385 Red. masses -- 1.1003 2.5158 1.2958 Frc consts -- 1.0394 2.5111 1.3132 IR Inten -- 35.8327 11.1819 0.8683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 -0.06 -0.01 2 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 -0.20 0.41 0.03 3 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.08 0.02 0.01 4 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 -0.40 0.00 -0.05 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.01 6 1 -0.02 -0.03 0.00 0.12 0.24 0.03 0.20 0.41 0.03 7 6 0.00 0.00 0.00 -0.04 0.07 0.00 -0.08 0.02 0.01 8 1 0.00 0.00 0.00 -0.41 0.06 0.06 0.40 0.00 -0.05 9 6 0.05 -0.03 0.02 0.10 0.23 0.00 0.01 0.04 -0.01 10 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 -0.14 -0.21 0.01 11 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 -0.11 -0.18 0.01 12 6 0.05 0.03 -0.02 0.10 -0.23 0.00 -0.01 0.04 -0.01 13 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 0.11 -0.18 0.01 14 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 0.14 -0.21 0.01 25 26 27 A A A Frequencies -- 1353.3937 1376.3588 1755.3020 Red. masses -- 1.9351 2.4284 9.2173 Frc consts -- 2.0883 2.7104 16.7324 IR Inten -- 16.8079 1.5728 4.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 0.31 -0.30 0.00 2 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 0.23 -0.04 0.02 3 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 -0.39 0.18 -0.02 4 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 0.18 0.03 5 6 0.02 0.04 0.00 0.02 -0.20 -0.02 0.31 0.30 0.00 6 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 0.22 0.04 -0.02 7 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 -0.39 -0.18 0.02 8 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 -0.18 -0.03 9 6 0.14 0.11 0.00 0.04 0.00 0.01 0.04 0.00 0.01 10 1 -0.20 -0.45 0.09 0.08 0.10 0.00 0.10 0.14 0.06 11 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 0.06 0.05 -0.04 12 6 -0.14 0.11 0.00 0.04 0.00 -0.01 0.04 0.00 -0.01 13 1 0.14 -0.31 0.01 0.06 -0.07 0.01 0.06 -0.05 0.04 14 1 0.20 -0.45 0.09 0.08 -0.10 0.00 0.10 -0.14 -0.06 28 29 30 A A A Frequencies -- 1776.8185 2657.5335 2676.0113 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8102 4.4838 4.5908 IR Inten -- 3.3370 1.7626 78.9496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 5 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 9 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 10 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.35 -0.23 -0.22 11 1 -0.05 -0.05 0.03 0.15 -0.06 0.53 -0.15 0.07 -0.49 12 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 13 1 0.05 -0.05 0.03 0.16 0.06 -0.53 0.15 0.07 -0.49 14 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.35 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.1580 2738.1751 2748.4087 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6440 4.6198 4.7585 IR Inten -- 16.4883 55.0220 80.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 -0.06 3 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 0.57 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 -0.05 7 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 8 1 0.00 0.06 0.00 0.00 0.08 0.01 0.02 0.56 0.06 9 6 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 10 1 0.38 -0.24 -0.27 -0.39 0.25 0.28 -0.04 0.03 0.03 11 1 0.11 -0.04 0.47 -0.09 0.04 -0.42 0.00 0.00 -0.02 12 6 0.03 0.03 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 13 1 -0.11 -0.04 0.46 -0.10 -0.04 0.43 0.00 0.00 -0.02 14 1 -0.37 -0.24 -0.27 -0.40 -0.26 -0.29 0.04 0.03 0.03 34 35 36 A A A Frequencies -- 2751.9727 2759.9828 2769.1904 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0883 93.0495 68.1032 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 2 1 -0.31 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 1 -0.02 0.60 0.06 0.02 -0.41 -0.04 -0.01 0.34 0.04 5 6 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 6 1 -0.31 0.15 0.05 0.51 -0.25 -0.08 0.54 -0.27 -0.08 7 6 0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.03 -0.61 -0.06 -0.02 -0.41 -0.04 -0.01 -0.34 -0.04 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.04 0.03 0.03 11 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.04 14 1 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 -0.04 -0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02887 360.32071 681.98504 X 1.00000 -0.00006 0.00000 Y 0.00006 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08336 5.00871 2.64631 Zero-point vibrational energy 300516.8 (Joules/Mol) 71.82524 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.79 385.89 629.84 710.63 792.08 (Kelvin) 1023.80 1143.69 1186.48 1291.28 1365.92 1370.75 1406.59 1487.83 1503.62 1548.24 1628.89 1650.20 1689.17 1730.25 1741.83 1816.31 1821.88 1872.66 1887.01 1947.23 1980.27 2525.48 2556.44 3823.59 3850.18 3938.15 3939.62 3954.34 3959.47 3970.99 3984.24 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085827 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116874 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.322 8.547 Vibration 1 0.609 1.933 3.099 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332831D-39 -39.477777 -90.900940 Total V=0 0.148057D+14 13.170429 30.326033 Vib (Bot) 0.111793D-51 -51.951587 -119.622949 Vib (Bot) 1 0.170159D+01 0.230856 0.531566 Vib (Bot) 2 0.721226D+00 -0.141929 -0.326803 Vib (Bot) 3 0.395601D+00 -0.402743 -0.927350 Vib (Bot) 4 0.334552D+00 -0.475536 -1.094963 Vib (Bot) 5 0.284917D+00 -0.545282 -1.255558 Vib (V=0) 0.497300D+01 0.696619 1.604024 Vib (V=0) 1 0.227353D+01 0.356701 0.821335 Vib (V=0) 2 0.137759D+01 0.139121 0.320337 Vib (V=0) 3 0.113757D+01 0.055979 0.128897 Vib (V=0) 4 0.110160D+01 0.042025 0.096766 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105733D+06 5.024210 11.568672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009326 -0.000005267 -0.000018405 2 1 0.000002774 0.000000323 0.000008202 3 6 0.000012352 -0.000016789 0.000018324 4 1 -0.000006003 0.000003159 -0.000007314 5 6 -0.000025867 -0.000002424 0.000013190 6 1 -0.000000286 0.000005282 -0.000005309 7 6 0.000028771 0.000014479 -0.000006774 8 1 -0.000008338 0.000001366 0.000005711 9 6 -0.000032932 0.000045228 -0.000000434 10 1 0.000017554 -0.000017245 -0.000002941 11 1 0.000002155 -0.000005347 -0.000004341 12 6 -0.000016796 -0.000047544 -0.000014775 13 1 0.000000120 0.000006758 0.000003333 14 1 0.000017170 0.000018021 0.000011531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047544 RMS 0.000016078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026707 RMS 0.000006434 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 --- 0.00097 0.00605 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03327 0.03354 0.03563 Eigenvalues --- 0.03940 0.07337 0.07926 0.07928 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24753 0.25234 0.25331 Eigenvalues --- 0.25401 0.26480 0.27525 0.27750 0.28135 Eigenvalues --- 0.34106 0.37319 0.39321 0.42064 0.67515 Eigenvalues --- 0.72980 Angle between quadratic step and forces= 64.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010606 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 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R2 2.53654 0.00000 0.00000 0.00001 0.00001 2.53654 R3 2.76788 0.00001 0.00000 0.00002 0.00002 2.76790 R4 2.05390 0.00000 0.00000 -0.00002 -0.00002 2.05388 R5 2.83803 -0.00001 0.00000 -0.00002 -0.00002 2.83801 R6 2.05448 0.00000 0.00000 0.00000 0.00000 2.05447 R7 2.53650 0.00002 0.00000 0.00004 0.00004 2.53654 R8 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R9 2.83801 0.00000 0.00000 0.00001 0.00001 2.83801 R10 2.09239 0.00002 0.00000 0.00010 0.00010 2.09249 R11 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R12 2.91144 -0.00001 0.00000 -0.00011 -0.00011 2.91133 R13 2.10149 0.00000 0.00000 -0.00001 -0.00001 2.10148 R14 2.09237 0.00003 0.00000 0.00012 0.00012 2.09249 A1 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A2 2.04189 0.00000 0.00000 -0.00002 -0.00002 2.04187 A3 2.10496 0.00001 0.00000 0.00003 0.00003 2.10500 A4 2.13628 0.00000 0.00000 -0.00003 -0.00003 2.13625 A5 2.12775 -0.00001 0.00000 -0.00007 -0.00007 2.12768 A6 2.01871 0.00001 0.00000 0.00011 0.00011 2.01882 A7 2.04181 0.00001 0.00000 0.00006 0.00006 2.04187 A8 2.10503 -0.00001 0.00000 -0.00004 -0.00004 2.10500 A9 2.13634 0.00000 0.00000 -0.00002 -0.00002 2.13631 A10 2.13632 -0.00001 0.00000 -0.00007 -0.00007 2.13625 A11 2.12771 0.00000 0.00000 -0.00003 -0.00003 2.12768 A12 2.01871 0.00001 0.00000 0.00011 0.00011 2.01882 A13 1.92577 -0.00001 0.00000 0.00000 0.00000 1.92577 A14 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88455 A15 1.97858 0.00001 0.00000 0.00003 0.00003 1.97862 A16 1.84848 0.00000 0.00000 -0.00016 -0.00016 1.84832 A17 1.90955 0.00000 0.00000 0.00009 0.00009 1.90965 A18 1.91219 0.00000 0.00000 0.00005 0.00005 1.91224 A19 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A20 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A21 1.92583 -0.00001 0.00000 -0.00006 -0.00006 1.92577 A22 1.91213 0.00000 0.00000 0.00011 0.00011 1.91224 A23 1.90959 0.00000 0.00000 0.00005 0.00005 1.90965 A24 1.84840 0.00000 0.00000 -0.00007 -0.00007 1.84832 D1 -0.00892 0.00000 0.00000 0.00034 0.00034 -0.00858 D2 -3.11701 0.00000 0.00000 0.00016 0.00016 -3.11686 D3 3.13547 0.00000 0.00000 0.00012 0.00012 3.13560 D4 0.02738 0.00000 0.00000 -0.00006 -0.00006 0.02732 D5 0.19111 0.00000 0.00000 -0.00025 -0.00025 0.19086 D6 -2.95306 0.00000 0.00000 -0.00012 -0.00012 -2.95318 D7 -2.95314 0.00000 0.00000 -0.00004 -0.00004 -2.95318 D8 0.18588 0.00000 0.00000 0.00008 0.00008 0.18596 D9 -2.55723 0.00000 0.00000 -0.00023 -0.00023 -2.55746 D10 1.71327 0.00001 0.00000 -0.00003 -0.00003 1.71324 D11 -0.40861 0.00000 0.00000 -0.00009 -0.00009 -0.40870 D12 0.61574 -0.00001 0.00000 -0.00040 -0.00040 0.61534 D13 -1.39694 0.00000 0.00000 -0.00019 -0.00019 -1.39714 D14 2.76436 0.00000 0.00000 -0.00026 -0.00026 2.76410 D15 3.13548 0.00000 0.00000 0.00011 0.00011 3.13560 D16 0.02729 0.00000 0.00000 0.00003 0.00003 0.02732 D17 -0.00882 0.00000 0.00000 0.00024 0.00024 -0.00858 D18 -3.11701 0.00000 0.00000 0.00016 0.00016 -3.11686 D19 -0.40855 0.00000 0.00000 -0.00015 -0.00015 -0.40870 D20 1.71328 0.00001 0.00000 -0.00004 -0.00004 1.71324 D21 -2.55730 0.00000 0.00000 -0.00017 -0.00017 -2.55746 D22 2.76433 0.00000 0.00000 -0.00023 -0.00023 2.76410 D23 -1.39702 0.00000 0.00000 -0.00011 -0.00011 -1.39714 D24 0.61558 0.00000 0.00000 -0.00024 -0.00024 0.61534 D25 0.56963 0.00000 0.00000 0.00020 0.00020 0.56983 D26 -1.53668 0.00000 0.00000 0.00015 0.00015 -1.53653 D27 2.72729 0.00000 0.00000 0.00014 0.00014 2.72744 D28 2.72715 0.00000 0.00000 0.00029 0.00029 2.72744 D29 0.62084 0.00000 0.00000 0.00024 0.00024 0.62108 D30 -1.39837 0.00000 0.00000 0.00023 0.00023 -1.39814 D31 -1.53671 0.00000 0.00000 0.00018 0.00018 -1.53653 D32 2.64016 0.00000 0.00000 0.00013 0.00013 2.64029 D33 0.62095 0.00000 0.00000 0.00012 0.00012 0.62108 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.348966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4647 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5018 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1072 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1121 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4028 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9916 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6054 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.3998 -DE/DX = 0.0 ! ! A5 A(1,3,9) 121.911 -DE/DX = 0.0 ! ! A6 A(4,3,9) 115.6636 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.9873 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6095 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.403 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.4022 -DE/DX = 0.0 ! ! A11 A(5,7,12) 121.9088 -DE/DX = 0.0 ! ! A12 A(8,7,12) 115.6636 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.3386 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.9781 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.3644 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9102 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4093 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5605 -DE/DX = 0.0 ! ! A19 A(7,12,9) 113.3674 -DE/DX = 0.0 ! ! A20 A(7,12,13) 107.9773 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.3418 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5569 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4116 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9054 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.5112 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -178.5918 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.6494 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.5688 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 10.9495 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -169.1978 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.2026 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 10.6501 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -146.5185 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 98.1631 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -23.4117 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 35.2794 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -80.039 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 158.3862 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 179.65 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.5637 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.5056 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -178.5918 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -23.4079 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 98.1638 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -146.5223 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 158.3847 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -80.0436 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 35.2703 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 32.6374 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -88.0454 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 156.2624 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 156.2544 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 35.5715 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -80.1207 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -88.047 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 151.2701 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 35.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C6H8|YRT13|19-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.271321,-0.727812,-0.080354|H,-2.235718,-1.2080 07,-0.226385|C,-0.121095,-1.418964,-0.048803|H,-0.087846,-2.499699,-0. 159313|C,-1.271153,0.72804,0.080373|H,-2.235476,1.208387,0.226367|C,-0 .120836,1.419005,0.048779|H,-0.087369,2.499723,0.159299|C,1.202086,-0. 748006,0.184593|H,2.001292,-1.266363,-0.379828|H,1.462057,-0.866266,1. 259344|C,1.202204,0.747782,-0.184568|H,1.46219,0.865933,-1.259337|H,2. 001556,1.266022,0.379732||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310 462|RMSD=1.032e-009|RMSF=1.608e-005|ZeroPoint=0.1144608|Thermal=0.1198 4|Dipole=0.2951346,-0.0000457,-0.0000472|DipoleDeriv=-0.3413995,0.0727 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AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:59:01 2017.