Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5740. 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 06-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Cyc lohexadiene_OptFreq_PM6.chk 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; -------------------------- Cyclohexadiene_OptFreq_PM6 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81734 0.72755 0. C -2.81754 2.18343 0.16055 C -1.66736 2.87466 0.12906 C -0.34414 2.20373 -0.10415 C -0.34392 0.70793 0.2647 C -1.66696 0.03665 0.03151 H -3.78166 0.24707 -0.1456 H -3.782 2.66363 0.30619 H -1.63421 3.95539 0.2396 H -0.08394 2.32226 -1.17882 H 0.45537 0.18976 -0.29986 H -1.63353 -1.04406 -0.0791 H -0.08369 0.58946 1.33938 H 0.45498 2.72214 0.46044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6086 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9905 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4007 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6088 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9902 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4008 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9088 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3985 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6673 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3722 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.975 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3362 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.562 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4132 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9014 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3708 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4136 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5624 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3392 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9739 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9001 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9101 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3965 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6682 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6352 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2261 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2293 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9095 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5691 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6631 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5739 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.48 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5708 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6589 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5756 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4875 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.3958 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1838 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5114 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3952 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0253 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.2796 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6147 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2401 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0699 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.072 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5534 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.2434 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2369 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1377 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5523 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.3938 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3917 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5112 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2744 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.1846 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0299 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 -2.817337 0.727554 0.000000 2 6 0 -2.817542 2.183426 0.160551 3 6 0 -1.667357 2.874660 0.129057 4 6 0 -0.344136 2.203726 -0.104152 5 6 0 -0.343916 0.707926 0.264703 6 6 0 -1.666955 0.036645 0.031513 7 1 0 -3.781655 0.247073 -0.145601 8 1 0 -3.782000 2.663629 0.306191 9 1 0 -1.634209 3.955389 0.239600 10 1 0 -0.083938 2.322256 -1.178817 11 1 0 0.455368 0.189756 -0.299858 12 1 0 -1.633532 -1.044065 -0.079098 13 1 0 -0.083694 0.589464 1.339383 14 1 0 0.454982 2.722135 0.460442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464698 0.000000 3 C 2.439093 1.342282 0.000000 4 C 2.882127 2.487613 1.501816 0.000000 5 C 2.487622 2.882147 2.542564 1.540608 0.000000 6 C 1.342284 2.439092 2.839691 2.542537 1.501808 7 H 1.087185 2.184652 3.383771 3.955597 3.492676 8 H 2.184654 1.087191 2.132516 3.492678 3.955618 9 H 3.446175 2.132224 1.086873 2.202448 3.494496 10 H 3.377004 3.047256 2.126711 1.112051 2.181146 11 H 3.330126 3.859875 3.449440 2.175680 1.107287 12 H 2.132202 3.446159 3.924395 3.494469 2.202449 13 H 3.047264 3.377023 3.032326 2.181161 1.112064 14 H 3.859849 3.330098 2.153463 1.107296 2.175681 6 7 8 9 10 6 C 0.000000 7 H 2.132512 0.000000 8 H 3.383771 2.458426 0.000000 9 H 3.924401 4.302501 2.507207 0.000000 10 H 3.032303 4.364290 3.999681 2.661272 0.000000 11 H 2.153487 4.240217 4.943949 4.340200 2.368750 12 H 1.086870 2.507168 4.302483 5.009602 3.865584 13 H 2.126699 3.999666 4.364300 3.865627 3.056779 14 H 3.449413 4.943917 4.240193 2.436064 1.771301 11 12 13 14 11 H 0.000000 12 H 2.436094 0.000000 13 H 1.771289 2.661297 0.000000 14 H 2.644050 4.340191 2.368754 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 1.271149 0.728116 -0.080279 2 6 0 1.271360 -0.727756 0.080272 3 6 0 0.121177 -1.418995 0.048778 4 6 0 -1.202046 -0.748065 -0.184431 5 6 0 -1.202272 0.747735 0.184424 6 6 0 0.120765 1.419020 -0.048766 7 1 0 2.235466 1.208600 -0.225880 8 1 0 2.235819 -1.207956 0.225912 9 1 0 0.088033 -2.499724 0.159321 10 1 0 -1.462244 -0.866596 -1.259096 11 1 0 -2.001557 1.265902 -0.380137 12 1 0 0.087338 2.499730 -0.159377 13 1 0 -1.462494 0.866196 1.259104 14 1 0 -2.001162 -1.266477 0.380163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833183 5.0086846 2.6462094 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.402124414203 1.375938914846 -0.151705238325 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 C2 Shell 2 SP 6 bf 5 - 8 2.402521627390 -1.375260448291 0.151692182036 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 C3 Shell 3 SP 6 bf 9 - 12 0.228991637374 -2.681511159603 0.092177147207 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 C4 Shell 4 SP 6 bf 13 - 16 -2.271538191100 -1.413638571017 -0.348523994518 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 C5 Shell 5 SP 6 bf 17 - 20 -2.271964019480 1.413013777051 0.348510938228 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 C6 Shell 6 SP 6 bf 21 - 24 0.228212826084 2.681559948673 -0.092154298700 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 H7 Shell 7 S 6 bf 25 - 25 4.224418098532 2.283922920871 -0.426851253000 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 H8 Shell 8 S 6 bf 26 - 26 4.225086352845 -2.282706101554 0.426911896029 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 H9 Shell 9 S 6 bf 27 - 27 0.166358284648 -4.723793217029 0.301073143114 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 H10 Shell 10 S 6 bf 28 - 28 -2.763240351980 -1.637629564488 -2.379346529115 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 29 - 29 -3.782395376737 2.392207776441 -0.718354737080 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 H12 Shell 12 S 6 bf 30 - 30 0.165045220546 4.723805652304 -0.301178795984 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 H13 Shell 13 S 6 bf 31 - 31 -2.763713132212 1.636872759101 2.379361818717 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 -3.781648862469 -2.393294995596 0.718404041753 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 132.9109710530 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=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.310461629660E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -- -1.07515 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60666 -0.55676 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41197 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22949 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 -- -1.07515 -0.95092 -0.94715 -0.79634 -0.75834 1 1 C 1S 0.34932 0.41095 -0.26872 0.28006 -0.21038 2 1PX -0.12157 0.01925 0.11021 0.00444 -0.23644 3 1PY -0.04470 -0.07123 -0.18266 0.17511 0.24201 4 1PZ 0.01265 0.00809 0.00242 -0.02980 -0.01009 5 2 C 1S 0.34931 0.41096 0.26871 -0.28007 -0.21037 6 1PX -0.12158 0.01922 -0.11016 -0.00450 -0.23637 7 1PY 0.04467 0.07123 -0.18270 0.17510 -0.24208 8 1PZ -0.01265 -0.00809 0.00242 -0.02980 0.01009 9 3 C 1S 0.36470 0.07076 0.47016 -0.02810 0.36307 10 1PX 0.00565 0.23047 0.03376 -0.31092 -0.01524 11 1PY 0.12124 0.02929 0.00387 -0.01224 -0.14837 12 1PZ -0.01140 0.01588 -0.00726 -0.04988 0.01073 13 4 C 1S 0.37223 -0.39231 0.22983 0.36236 -0.14254 14 1PX 0.08398 0.07810 0.08288 -0.03388 0.18522 15 1PY 0.05426 -0.07257 -0.14034 -0.19053 -0.16074 16 1PZ 0.02383 -0.01451 0.00012 -0.05613 0.00515 17 5 C 1S 0.37223 -0.39232 -0.22981 -0.36236 -0.14253 18 1PX 0.08400 0.07807 -0.08284 0.03394 0.18518 19 1PY -0.05424 0.07259 -0.14036 -0.19052 0.16080 20 1PZ -0.02383 0.01451 0.00012 -0.05613 -0.00515 21 6 C 1S 0.36471 0.07074 -0.47016 0.02810 0.36307 22 1PX 0.00568 0.23048 -0.03377 0.31092 -0.01529 23 1PY -0.12124 -0.02922 0.00386 -0.01215 0.14837 24 1PZ 0.01139 -0.01588 -0.00725 -0.04989 -0.01074 25 7 H 1S 0.10393 0.18168 -0.11466 0.17472 -0.15800 26 8 H 1S 0.10393 0.18168 0.11465 -0.17473 -0.15800 27 9 H 1S 0.11484 0.01532 0.21442 -0.00146 0.25549 28 10 H 1S 0.14656 -0.17431 0.10007 0.20732 -0.08265 29 11 H 1S 0.13631 -0.19303 -0.10723 -0.21091 -0.09708 30 12 H 1S 0.11485 0.01532 -0.21442 0.00147 0.25549 31 13 H 1S 0.14656 -0.17431 -0.10006 -0.20732 -0.08264 32 14 H 1S 0.13631 -0.19303 0.10725 0.21090 -0.09708 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60666 -0.55676 -0.53173 -0.51211 1 1 C 1S -0.04093 0.20920 -0.11563 -0.00196 -0.03962 2 1PX -0.32151 0.14083 -0.16118 -0.22066 0.29789 3 1PY -0.18851 0.10376 -0.03922 0.33085 0.01685 4 1PZ 0.03521 0.02577 0.15462 -0.04159 -0.04518 5 2 C 1S -0.04091 -0.20920 0.11563 -0.00195 0.03962 6 1PX -0.32155 -0.14088 0.16123 -0.22057 -0.29790 7 1PY 0.18841 0.10374 -0.03917 -0.33091 0.01680 8 1PZ -0.03521 0.02576 0.15462 0.04160 -0.04519 9 3 C 1S -0.03062 0.20396 -0.12602 -0.02744 0.06122 10 1PX -0.01834 -0.12278 -0.03420 0.40126 0.02325 11 1PY 0.34724 -0.17816 0.07056 0.04390 0.46610 12 1PZ -0.03087 0.10279 0.16516 0.07982 -0.03253 13 4 C 1S -0.01646 -0.15888 0.09262 0.00265 0.04646 14 1PX 0.23730 0.13186 -0.17386 -0.28017 0.16781 15 1PY 0.14477 -0.01434 -0.12991 0.28181 -0.01796 16 1PZ 0.01266 0.31011 0.38960 0.05200 0.11697 17 5 C 1S -0.01648 0.15888 -0.09262 0.00264 -0.04646 18 1PX 0.23736 -0.13184 0.17392 -0.28011 -0.16780 19 1PY -0.14470 -0.01438 -0.12984 -0.28190 -0.01796 20 1PZ -0.01266 0.31010 0.38960 -0.05196 0.11696 21 6 C 1S -0.03059 -0.20396 0.12602 -0.02744 -0.06122 22 1PX -0.01825 0.12282 0.03415 0.40129 -0.02341 23 1PY -0.34723 -0.17815 0.07058 -0.04375 0.46609 24 1PZ 0.03088 0.10280 0.16516 -0.07980 -0.03254 25 7 H 1S -0.26173 0.21546 -0.18705 -0.03745 0.18074 26 8 H 1S -0.26171 -0.21547 0.18707 -0.03745 -0.18075 27 9 H 1S -0.24144 0.23257 -0.10344 -0.05357 -0.31621 28 10 H 1S -0.06592 -0.29266 -0.17931 -0.00788 -0.08663 29 11 H 1S -0.16297 0.02861 -0.31714 0.07129 0.01697 30 12 H 1S -0.24142 -0.23259 0.10345 -0.05354 0.31621 31 13 H 1S -0.06593 0.29265 0.17931 -0.00786 0.08663 32 14 H 1S -0.16295 -0.02861 0.31714 0.07130 -0.01695 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41197 1 1 C 1S -0.06573 -0.00483 -0.03306 -0.01167 0.01106 2 1PX 0.23777 -0.01021 -0.29561 0.02735 0.07455 3 1PY 0.27291 0.14390 0.01440 0.32701 0.06601 4 1PZ -0.05050 0.08863 0.02141 -0.06081 0.54135 5 2 C 1S -0.06573 -0.00483 0.03305 -0.01170 -0.01105 6 1PX 0.23779 -0.01020 0.29563 0.02730 -0.07463 7 1PY -0.27284 -0.14390 0.01446 -0.32687 0.06665 8 1PZ 0.05050 -0.08862 0.02142 0.06187 0.54124 9 3 C 1S 0.01142 -0.02645 0.02613 0.00306 0.02369 10 1PX -0.09263 0.09895 -0.36449 -0.05666 -0.03221 11 1PY 0.03132 0.03985 0.08584 0.30997 0.05723 12 1PZ 0.00189 -0.22105 -0.07298 0.00323 0.37219 13 4 C 1S 0.08631 -0.00600 0.01227 0.00236 0.01453 14 1PX 0.30834 0.02534 0.38985 0.05550 0.04395 15 1PY 0.36761 -0.09154 -0.02979 -0.38122 0.04439 16 1PZ 0.04516 -0.48278 0.01737 0.11121 -0.15251 17 5 C 1S 0.08631 -0.00601 -0.01226 0.00234 -0.01454 18 1PX 0.30846 0.02533 -0.38980 0.05531 -0.04407 19 1PY -0.36752 0.09155 -0.02992 0.38133 0.04363 20 1PZ -0.04516 0.48279 0.01740 -0.11153 -0.15230 21 6 C 1S 0.01141 -0.02645 -0.02613 0.00302 -0.02368 22 1PX -0.09265 0.09894 0.36445 -0.05651 0.03230 23 1PY -0.03133 -0.03981 0.08593 -0.30988 0.05786 24 1PZ -0.00189 0.22107 -0.07297 -0.00249 0.37218 25 7 H 1S 0.22444 0.02990 -0.24247 0.14809 0.02726 26 8 H 1S 0.22440 0.02989 0.24249 0.14804 -0.02756 27 9 H 1S -0.01826 -0.07107 -0.05371 -0.27226 -0.00054 28 10 H 1S -0.07140 0.36239 -0.07763 -0.06722 0.11897 29 11 H 1S -0.23860 -0.17596 0.20881 0.16670 0.10602 30 12 H 1S -0.01825 -0.07106 0.05371 -0.27227 0.00107 31 13 H 1S -0.07140 0.36239 0.07764 -0.06747 -0.11885 32 14 H 1S -0.23859 -0.17595 -0.20884 0.16649 -0.10634 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14675 0.15498 1 1 C 1S 0.00151 -0.00103 0.00032 -0.04297 0.01231 2 1PX -0.03028 -0.04204 -0.05683 -0.01193 0.11578 3 1PY -0.04735 -0.04441 -0.05938 0.20452 -0.01874 4 1PZ -0.41937 -0.41483 -0.54853 -0.00405 -0.02010 5 2 C 1S 0.00150 0.00104 0.00031 0.04298 0.01228 6 1PX -0.03030 0.04206 -0.05685 0.01187 0.11579 7 1PY 0.04735 -0.04440 0.05937 0.20452 0.01872 8 1PZ 0.41936 -0.41482 0.54853 -0.00405 0.02011 9 3 C 1S -0.01013 -0.00172 -0.00826 0.08857 -0.18856 10 1PX -0.04691 -0.06775 0.02720 -0.11920 0.39931 11 1PY 0.04306 0.05679 -0.04887 0.16472 -0.15508 12 1PZ 0.50395 0.54968 -0.42512 -0.07042 0.04839 13 4 C 1S -0.01282 0.02396 0.00913 0.11224 0.13869 14 1PX 0.01435 0.00085 -0.00352 -0.12488 0.41395 15 1PY -0.04024 0.04859 0.01997 0.57429 -0.12547 16 1PZ -0.16650 -0.01310 0.00301 0.07683 0.07853 17 5 C 1S -0.01281 -0.02396 0.00913 -0.11223 0.13865 18 1PX 0.01434 -0.00086 -0.00352 0.12474 0.41385 19 1PY 0.04024 0.04859 -0.01997 0.57433 0.12559 20 1PZ 0.16651 -0.01310 -0.00300 0.07682 -0.07852 21 6 C 1S -0.01014 0.00174 -0.00825 -0.08860 -0.18854 22 1PX -0.04690 0.06774 0.02718 0.11917 0.39921 23 1PY -0.04308 0.05682 0.04889 0.16476 0.15516 24 1PZ -0.50395 0.54968 0.42511 -0.07042 -0.04838 25 7 H 1S 0.01080 -0.01361 0.01824 -0.07492 -0.16275 26 8 H 1S 0.01081 0.01360 0.01825 0.07491 -0.16277 27 9 H 1S 0.00312 0.00764 0.00703 0.15724 0.00692 28 10 H 1S 0.15995 0.08548 -0.07689 0.01991 0.07000 29 11 H 1S -0.08616 0.05961 0.04044 -0.08586 0.14289 30 12 H 1S 0.00312 -0.00765 0.00702 -0.15724 0.00694 31 13 H 1S 0.15996 -0.08549 -0.07690 -0.01990 0.07000 32 14 H 1S -0.08616 -0.05962 0.04044 0.08586 0.14290 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21097 0.21259 1 1 C 1S -0.18615 -0.15561 -0.06285 -0.16949 -0.05001 2 1PX 0.05142 -0.11393 0.06028 0.32031 -0.29389 3 1PY 0.35340 0.42364 0.02572 -0.10208 -0.00529 4 1PZ -0.05427 -0.03662 0.01405 -0.01534 0.05751 5 2 C 1S 0.18616 0.15561 0.06284 -0.16946 -0.05001 6 1PX -0.05150 0.11379 -0.06025 0.32027 -0.29392 7 1PY 0.35339 0.42367 0.02570 0.10218 0.00519 8 1PZ -0.05426 -0.03663 0.01405 0.01534 -0.05751 9 3 C 1S 0.10622 -0.13962 0.01505 0.23477 -0.28207 10 1PX -0.18763 0.33437 -0.09100 0.13813 -0.07015 11 1PY 0.14810 0.02673 -0.02000 0.30082 0.07587 12 1PZ -0.00220 0.02525 -0.07176 0.00352 0.01947 13 4 C 1S -0.25638 0.10142 -0.04413 -0.14674 -0.05454 14 1PX -0.26883 0.26759 -0.21416 0.00363 0.16329 15 1PY -0.24329 -0.10137 -0.07816 0.12493 0.05899 16 1PZ -0.20657 0.11161 0.38282 -0.21949 -0.18908 17 5 C 1S 0.25640 -0.10142 0.04416 -0.14674 -0.05451 18 1PX 0.26896 -0.26756 0.21420 0.00365 0.16330 19 1PY -0.24320 -0.10145 -0.07809 -0.12490 -0.05894 20 1PZ -0.20660 0.11164 0.38287 0.21945 0.18907 21 6 C 1S -0.10625 0.13962 -0.01505 0.23478 -0.28207 22 1PX 0.18765 -0.33440 0.09104 0.13823 -0.07010 23 1PY 0.14818 0.02663 -0.02000 -0.30079 -0.07589 24 1PZ -0.00220 0.02523 -0.07177 -0.00351 -0.01945 25 7 H 1S -0.08297 0.04915 -0.01339 -0.10626 0.29882 26 8 H 1S 0.08294 -0.04914 0.01336 -0.10627 0.29883 27 9 H 1S 0.06684 0.17830 -0.02589 0.10636 0.27643 28 10 H 1S -0.12317 0.10251 0.37280 -0.10124 -0.10960 29 11 H 1S -0.00343 -0.00061 0.37035 0.27412 0.26565 30 12 H 1S -0.06684 -0.17829 0.02592 0.10636 0.27643 31 13 H 1S 0.12320 -0.10252 -0.37286 -0.10121 -0.10962 32 14 H 1S 0.00344 0.00062 -0.37034 0.27417 0.26568 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22421 0.22949 0.23262 0.23622 1 1 C 1S 0.37809 -0.15432 0.11204 -0.27856 -0.00580 2 1PX -0.07963 0.01398 0.09916 -0.12286 -0.15771 3 1PY 0.13410 -0.08539 0.10586 0.07875 0.15197 4 1PZ -0.01049 -0.01385 -0.01879 0.00099 -0.00742 5 2 C 1S -0.37805 -0.15455 0.11201 0.27855 0.00579 6 1PX 0.07959 0.01398 0.09922 0.12283 0.15765 7 1PY 0.13410 0.08546 -0.10585 0.07879 0.15202 8 1PZ -0.01051 0.01384 0.01879 0.00101 -0.00742 9 3 C 1S 0.30309 -0.04345 -0.20080 0.14060 0.21782 10 1PX 0.20351 0.09270 0.01858 -0.11667 0.13158 11 1PY 0.04719 0.24784 0.23508 -0.25050 -0.15919 12 1PZ 0.01212 -0.06658 -0.01296 0.01615 0.02862 13 4 C 1S -0.18534 -0.14348 0.24010 -0.19583 0.32675 14 1PX 0.03049 -0.02029 -0.12235 0.10559 -0.17976 15 1PY -0.01205 -0.02726 -0.14499 0.11482 0.01867 16 1PZ 0.03905 0.35394 -0.05717 0.02122 -0.04386 17 5 C 1S 0.18540 -0.14344 0.24016 0.19580 -0.32671 18 1PX -0.03047 -0.02029 -0.12242 -0.10562 0.17975 19 1PY -0.01208 0.02723 0.14496 0.11480 0.01874 20 1PZ 0.03924 -0.35389 0.05715 0.02115 -0.04381 21 6 C 1S -0.30303 -0.04359 -0.20082 -0.14061 -0.21784 22 1PX -0.20355 0.09263 0.01863 0.11674 -0.13152 23 1PY 0.04726 -0.24778 -0.23504 -0.25048 -0.15924 24 1PZ 0.01210 0.06659 0.01298 0.01618 0.02862 25 7 H 1S -0.28647 0.13029 -0.20182 0.26084 0.06268 26 8 H 1S 0.28643 0.13047 -0.20183 -0.26082 -0.06267 27 9 H 1S -0.18395 0.25488 0.34795 -0.30974 -0.26547 28 10 H 1S 0.16671 0.38855 -0.22258 0.16993 -0.26727 29 11 H 1S -0.12778 -0.11056 -0.24841 -0.22081 0.27179 30 12 H 1S 0.18379 0.25495 0.34794 0.30976 0.26550 31 13 H 1S -0.16690 0.38848 -0.22260 -0.16985 0.26718 32 14 H 1S 0.12785 -0.11058 -0.24834 0.22078 -0.27179 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06553 -0.30137 2 1PX -0.43903 -0.05537 3 1PY -0.15008 -0.22884 4 1PZ 0.04778 0.03599 5 2 C 1S -0.06420 -0.30163 6 1PX 0.43931 -0.05348 7 1PY -0.15097 0.22814 8 1PZ 0.04794 -0.03578 9 3 C 1S 0.13304 0.12282 10 1PX 0.07059 0.26167 11 1PY 0.30242 -0.00972 12 1PZ -0.02416 0.03571 13 4 C 1S -0.09509 0.23899 14 1PX -0.11186 -0.07315 15 1PY -0.04819 -0.13459 16 1PZ -0.00095 -0.04969 17 5 C 1S 0.09399 0.23944 18 1PX 0.11222 -0.07270 19 1PY -0.04878 0.13435 20 1PZ -0.00118 0.04967 21 6 C 1S -0.13358 0.12225 22 1PX -0.07184 0.26137 23 1PY 0.30235 0.01116 24 1PZ -0.02400 -0.03582 25 7 H 1S 0.33605 0.32152 26 8 H 1S -0.33746 0.31999 27 9 H 1S 0.15641 -0.08181 28 10 H 1S 0.03292 -0.19174 29 11 H 1S 0.02050 -0.19574 30 12 H 1S -0.15605 -0.08253 31 13 H 1S -0.03204 -0.19188 32 14 H 1S -0.01959 -0.19580 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06271 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ -0.00588 -0.00721 0.00239 1.02859 5 2 C 1S 0.26152 -0.01139 -0.47044 0.05181 1.10378 6 1PX -0.01152 0.08343 0.00200 -0.00491 0.06272 7 1PY 0.47044 -0.00178 -0.66746 0.10322 -0.02538 8 1PZ -0.05181 0.00488 0.10322 0.25527 0.00587 9 3 C 1S 0.00145 0.00692 0.00457 0.00218 0.32144 10 1PX -0.00210 0.00875 0.01904 -0.00816 0.42634 11 1PY -0.01014 -0.00912 0.01604 -0.00567 0.27214 12 1PZ 0.00253 0.01093 -0.00030 -0.00942 0.00971 13 4 C 1S -0.02508 0.01515 0.01626 0.01728 0.00015 14 1PX -0.02167 0.00153 0.02824 -0.00121 -0.00919 15 1PY -0.00861 0.01958 -0.01548 0.03513 -0.00282 16 1PZ -0.00871 0.00558 0.00468 -0.00233 0.00258 17 5 C 1S 0.00015 0.01143 0.00316 -0.00679 -0.02508 18 1PX -0.00919 0.02709 -0.01492 -0.01044 -0.02167 19 1PY 0.00282 0.01784 0.00774 0.00040 0.00860 20 1PZ -0.00258 -0.00969 -0.00803 -0.06770 0.00871 21 6 C 1S 0.32143 -0.44512 0.25142 0.00875 0.00145 22 1PX 0.42641 -0.40267 0.33506 0.09351 -0.00210 23 1PY -0.27202 0.33568 -0.06072 0.08018 0.01014 24 1PZ -0.00973 0.09495 0.07978 0.93351 -0.00253 25 7 H 1S 0.57198 0.70719 0.35436 -0.10590 -0.01845 26 8 H 1S -0.01845 0.00235 0.02390 0.00361 0.57197 27 9 H 1S 0.04852 -0.00218 -0.07672 0.01201 -0.01902 28 10 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.01127 29 11 H 1S 0.03140 -0.02963 0.02995 0.06743 0.00739 30 12 H 1S -0.01902 0.01910 -0.00717 -0.00104 0.04852 31 13 H 1S 0.01127 -0.02343 -0.00248 -0.10672 0.00326 32 14 H 1S 0.00739 -0.00415 -0.00364 -0.00820 0.03141 6 7 8 9 10 6 1PX 1.04218 7 1PY -0.03100 0.99235 8 1PZ 0.00721 0.00240 1.02859 9 3 C 1S -0.44505 -0.25155 -0.00873 1.11355 10 1PX -0.40248 -0.33517 -0.09353 -0.01195 0.97399 11 1PY -0.33577 -0.06091 0.08014 -0.06106 0.00702 12 1PZ -0.09498 0.07976 0.93351 0.00690 0.00202 13 4 C 1S 0.01143 -0.00315 0.00678 0.23052 -0.37065 14 1PX 0.02709 0.01493 0.01044 0.43384 -0.53504 15 1PY -0.01784 0.00774 0.00041 -0.19604 0.29309 16 1PZ 0.00970 -0.00803 -0.06770 0.08565 -0.13148 17 5 C 1S 0.01515 -0.01625 -0.01728 0.00131 -0.00096 18 1PX 0.00154 -0.02823 0.00120 -0.00704 0.01102 19 1PY -0.01958 -0.01549 0.03513 0.00397 -0.01420 20 1PZ -0.00558 0.00468 -0.00233 -0.00649 0.00096 21 6 C 1S 0.00692 -0.00457 -0.00218 -0.02368 0.00799 22 1PX 0.00875 -0.01904 0.00816 0.00799 -0.01992 23 1PY 0.00912 0.01603 -0.00567 0.01735 -0.00261 24 1PZ -0.01093 -0.00030 -0.00941 0.00533 0.04131 25 7 H 1S 0.00236 -0.02390 -0.00361 0.03725 0.04272 26 8 H 1S 0.70729 -0.35415 0.10592 -0.01908 -0.01106 27 9 H 1S 0.01910 0.00717 0.00103 0.57189 -0.02386 28 10 H 1S -0.02343 0.00248 0.10672 0.00147 0.00433 29 11 H 1S -0.00415 0.00364 0.00820 0.03493 -0.04241 30 12 H 1S -0.00220 0.07672 -0.01201 0.00971 -0.00354 31 13 H 1S -0.00082 0.00249 0.00505 0.00302 -0.00935 32 14 H 1S -0.02962 -0.02996 -0.06743 -0.00633 -0.00296 11 12 13 14 15 11 1PY 1.05070 12 1PZ -0.00396 0.99191 13 4 C 1S 0.21333 -0.06804 1.08236 14 1PX 0.32550 -0.11331 -0.04217 1.03797 15 1PY -0.06860 0.04165 -0.01953 0.03331 1.00229 16 1PZ 0.07613 0.12751 -0.01423 -0.01901 -0.02133 17 5 C 1S -0.00604 0.00307 0.20050 0.02608 0.42689 18 1PX 0.00876 0.01313 0.02621 0.08718 0.02219 19 1PY 0.01578 -0.01470 -0.42688 -0.02196 -0.69740 20 1PZ 0.00453 0.02139 -0.10604 -0.00196 -0.19347 21 6 C 1S -0.01735 -0.00534 0.00131 -0.00704 -0.00397 22 1PX 0.00261 -0.04131 -0.00096 0.01102 0.01419 23 1PY 0.00855 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-0.01047 0.03095 0.00193 -0.05992 -0.01300 28 10 H 1S -0.81960 0.00095 0.00277 0.00220 0.01223 29 11 H 1S 0.00167 0.51046 -0.59288 0.38445 -0.45538 30 12 H 1S 0.01300 -0.02163 -0.02835 -0.01002 0.01047 31 13 H 1S -0.01223 0.49999 -0.18007 0.06996 0.81961 32 14 H 1S 0.45540 -0.00991 -0.00838 0.00795 -0.00167 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX -0.01197 0.97399 23 1PY 0.06106 -0.00704 1.05070 24 1PZ -0.00689 -0.00202 -0.00396 0.99191 25 7 H 1S -0.01908 -0.01106 0.01484 0.00121 0.85856 26 8 H 1S 0.03725 0.04273 -0.02850 -0.02034 -0.01067 27 9 H 1S 0.00971 -0.00354 -0.00513 -0.00415 -0.01297 28 10 H 1S 0.00302 -0.00935 -0.00553 -0.02856 0.00480 29 11 H 1S -0.00633 -0.00295 0.00273 -0.02994 -0.00876 30 12 H 1S 0.57189 -0.02407 0.79459 -0.08116 -0.01486 31 13 H 1S 0.00147 0.00433 0.00590 0.04354 -0.00185 32 14 H 1S 0.03494 -0.04240 -0.02379 0.02770 0.00615 26 27 28 29 30 26 8 H 1S 0.85856 27 9 H 1S -0.01486 0.86605 28 10 H 1S -0.00185 0.01375 0.85622 29 11 H 1S 0.00615 -0.01048 -0.02183 0.86504 30 12 H 1S -0.01297 0.01146 0.00134 -0.01092 0.86606 31 13 H 1S 0.00480 0.00133 0.06237 0.02223 0.01375 32 14 H 1S -0.00876 -0.01091 0.02223 0.01485 -0.01048 31 32 31 13 H 1S 0.85622 32 14 H 1S -0.02183 0.86504 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10378 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PX 1.04218 7 1PY 0.00000 0.99235 8 1PZ 0.00000 0.00000 1.02859 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97399 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 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1PZ 0.00000 0.99191 13 4 C 1S 0.00000 0.00000 1.08236 14 1PX 0.00000 0.00000 0.00000 1.03797 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00229 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PZ 1.13446 17 5 C 1S 0.00000 1.08236 18 1PX 0.00000 0.00000 1.03798 19 1PY 0.00000 0.00000 0.00000 1.00228 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13446 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.11355 22 1PX 0.00000 0.97399 23 1PY 0.00000 0.00000 1.05070 24 1PZ 0.00000 0.00000 0.00000 0.99191 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.85856 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85622 29 11 H 1S 0.00000 0.00000 0.00000 0.86504 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 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 0.85622 32 14 H 1S 0.00000 0.86504 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 C 1S 1.10378 6 1PX 1.04218 7 1PY 0.99235 8 1PZ 1.02859 9 3 C 1S 1.11355 10 1PX 0.97399 11 1PY 1.05070 12 1PZ 0.99191 13 4 C 1S 1.08236 14 1PX 1.03797 15 1PY 1.00229 16 1PZ 1.13446 17 5 C 1S 1.08236 18 1PX 1.03798 19 1PY 1.00228 20 1PZ 1.13446 21 6 C 1S 1.11355 22 1PX 0.97399 23 1PY 1.05070 24 1PZ 0.99191 25 7 H 1S 0.85856 26 8 H 1S 0.85856 27 9 H 1S 0.86605 28 10 H 1S 0.85622 29 11 H 1S 0.86504 30 12 H 1S 0.86606 31 13 H 1S 0.85622 32 14 H 1S 0.86504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130145 7 H 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 H 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 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856219 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865043 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866056 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856218 0.000000 14 H 0.000000 0.865044 Mulliken charges: 1 1 C -0.166903 2 C -0.166899 3 C -0.130149 4 C -0.257077 5 C -0.257078 6 C -0.130145 7 H 0.141443 8 H 0.141443 9 H 0.133946 10 H 0.143781 11 H 0.134957 12 H 0.133944 13 H 0.143782 14 H 0.134956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025460 2 C -0.025457 3 C 0.003797 4 C 0.021660 5 C 0.021660 6 C 0.003799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7504 Y= -0.0001 Z= 0.0000 Tot= 0.7504 N-N= 1.329109710530D+02 E-N=-2.262864442840D+02 KE=-1.967727978989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075155 -1.083071 2 O -0.950920 -0.960656 3 O -0.947154 -0.948092 4 O -0.796337 -0.790571 5 O -0.758344 -0.750705 6 O -0.632439 -0.618342 7 O -0.606660 -0.625505 8 O -0.556763 -0.567592 9 O -0.531735 -0.461637 10 O -0.512110 -0.499110 11 O -0.486486 -0.475840 12 O -0.464961 -0.475977 13 O -0.429322 -0.414618 14 O -0.413621 -0.410150 15 O -0.411967 -0.412557 16 O -0.324090 -0.344215 17 V 0.021340 -0.265262 18 V 0.079946 -0.225132 19 V 0.146751 -0.177311 20 V 0.154977 -0.185515 21 V 0.170059 -0.184981 22 V 0.180743 -0.164202 23 V 0.201135 -0.229366 24 V 0.210972 -0.180630 25 V 0.212589 -0.223013 26 V 0.221168 -0.228045 27 V 0.224212 -0.209752 28 V 0.229494 -0.228384 29 V 0.232620 -0.218954 30 V 0.236216 -0.211606 31 V 0.241561 -0.159644 32 V 0.241751 -0.195352 Total kinetic energy from orbitals=-1.967727978989D+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 0.000005195 -0.000005290 0.000003797 2 6 0.000000267 0.000007855 0.000002639 3 6 0.000001981 -0.000007407 -0.000003723 4 6 -0.000005967 0.000003046 -0.000000481 5 6 -0.000008635 0.000002501 0.000012130 6 6 -0.000002463 0.000004186 -0.000007296 7 1 0.000001785 0.000001073 -0.000004885 8 1 0.000004407 -0.000001912 0.000002408 9 1 -0.000002027 -0.000001647 0.000000234 10 1 0.000000573 0.000001322 -0.000002563 11 1 0.000002358 -0.000004851 -0.000003943 12 1 0.000000009 -0.000001698 0.000003130 13 1 -0.000000022 0.000000567 -0.000001954 14 1 0.000002540 0.000002256 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012130 RMS 0.000004101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007440 RMS 0.000002244 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 --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05424 Eigenvalues --- 0.05795 0.09485 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21056 Eigenvalues --- 0.21199 0.21999 0.27768 0.31022 0.31651 Eigenvalues --- 0.32382 0.32384 0.32888 0.32889 0.35139 Eigenvalues --- 0.35140 0.35176 0.35177 0.35489 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda= 0.00000000D+00 EMin= 5.33408284D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006834 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 2.76788 0.00000 0.00000 0.00000 0.00000 2.76788 R2 2.53655 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R3 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R4 2.53655 -0.00001 0.00000 -0.00001 -0.00001 2.53653 R5 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05448 R6 2.83802 -0.00001 0.00000 -0.00002 -0.00002 2.83800 R7 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R8 2.91133 0.00000 0.00000 0.00001 0.00001 2.91134 R9 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R10 2.09249 0.00000 0.00000 0.00001 0.00001 2.09250 R11 2.83801 0.00000 0.00000 -0.00001 -0.00001 2.83800 R12 2.09247 0.00001 0.00000 0.00002 0.00002 2.09249 R13 2.10150 0.00000 0.00000 -0.00001 -0.00001 2.10149 R14 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 A1 2.10502 0.00000 0.00000 -0.00001 -0.00001 2.10501 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13630 0.00000 0.00000 0.00000 0.00000 2.13630 A4 2.10502 0.00000 0.00000 -0.00001 -0.00001 2.10501 A5 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A6 2.13630 0.00000 0.00000 0.00000 0.00000 2.13630 A7 2.12771 0.00000 0.00000 0.00000 0.00000 2.12771 A8 2.13626 0.00000 0.00000 -0.00001 -0.00001 2.13624 A9 2.01878 0.00000 0.00000 0.00001 0.00001 2.01879 A10 1.97872 0.00000 0.00000 -0.00003 -0.00003 1.97869 A11 1.88452 0.00000 0.00000 0.00001 0.00001 1.88453 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A14 1.90962 0.00000 0.00000 0.00001 0.00001 1.90963 A15 1.84833 0.00000 0.00000 0.00000 0.00000 1.84832 A16 1.97869 0.00000 0.00000 -0.00001 -0.00001 1.97868 A17 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A18 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A19 1.92578 0.00000 0.00000 -0.00004 -0.00004 1.92575 A20 1.88450 0.00000 0.00000 0.00002 0.00002 1.88452 A21 1.84830 0.00000 0.00000 0.00001 0.00001 1.84831 A22 2.12773 0.00000 0.00000 -0.00002 -0.00002 2.12771 A23 2.13622 0.00000 0.00000 0.00001 0.00001 2.13623 A24 2.01879 0.00000 0.00000 0.00001 0.00001 2.01880 D1 0.18562 0.00000 0.00000 0.00012 0.00012 0.18574 D2 -2.95355 0.00000 0.00000 0.00010 0.00010 -2.95345 D3 -2.95361 0.00000 0.00000 0.00016 0.00016 -2.95345 D4 0.19041 0.00000 0.00000 0.00014 0.00014 0.19055 D5 0.02739 0.00000 0.00000 -0.00001 -0.00001 0.02737 D6 3.13571 0.00000 0.00000 -0.00009 -0.00009 3.13563 D7 -3.11670 0.00000 0.00000 -0.00006 -0.00006 -3.11676 D8 -0.00838 0.00000 0.00000 -0.00013 -0.00013 -0.00851 D9 0.02742 0.00000 0.00000 -0.00008 -0.00008 0.02733 D10 3.13564 0.00000 0.00000 -0.00003 -0.00003 3.13561 D11 -3.11673 0.00000 0.00000 -0.00007 -0.00007 -3.11680 D12 -0.00851 0.00000 0.00000 -0.00002 -0.00002 -0.00852 D13 -0.40833 0.00000 0.00000 -0.00004 -0.00004 -0.40837 D14 1.71363 0.00000 0.00000 -0.00003 -0.00003 1.71360 D15 -2.55711 0.00000 0.00000 -0.00003 -0.00003 -2.55714 D16 2.76452 0.00000 0.00000 -0.00009 -0.00009 2.76443 D17 -1.39670 0.00000 0.00000 -0.00008 -0.00008 -1.39678 D18 0.61574 0.00000 0.00000 -0.00008 -0.00008 0.61567 D19 0.56923 0.00000 0.00000 0.00013 0.00013 0.56937 D20 2.72690 0.00000 0.00000 0.00008 0.00008 2.72698 D21 -1.53711 0.00000 0.00000 0.00010 0.00010 -1.53701 D22 -1.53715 0.00000 0.00000 0.00013 0.00013 -1.53702 D23 0.62052 0.00000 0.00000 0.00008 0.00008 0.62060 D24 2.63969 0.00000 0.00000 0.00010 0.00010 2.63979 D25 2.72685 0.00000 0.00000 0.00012 0.00012 2.72697 D26 -1.39867 0.00000 0.00000 0.00007 0.00007 -1.39860 D27 0.62050 0.00000 0.00000 0.00009 0.00009 0.62059 D28 -0.40830 0.00000 0.00000 -0.00011 -0.00011 -0.40841 D29 2.76446 0.00000 0.00000 -0.00004 -0.00004 2.76442 D30 -2.55710 0.00000 0.00000 -0.00008 -0.00008 -2.55718 D31 0.61565 0.00000 0.00000 -0.00001 -0.00001 0.61564 D32 1.71364 0.00000 0.00000 -0.00008 -0.00008 1.71356 D33 -1.39679 0.00000 0.00000 -0.00001 -0.00001 -1.39680 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.042149D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6086 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9905 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4007 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6088 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9902 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9088 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3985 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6673 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3722 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.975 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3362 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.562 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4132 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9014 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3708 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4136 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5624 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3392 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9739 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9001 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9101 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3965 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6682 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6352 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2261 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2293 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9095 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5691 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6631 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.5739 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.48 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5708 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6589 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5756 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4875 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.3958 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.1838 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5114 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3952 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0253 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.2796 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6147 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2401 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0699 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.072 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.5534 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.2434 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2369 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1377 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.5523 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.3938 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3917 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5112 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.2744 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.1846 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817337 0.727554 0.000000 2 6 0 -2.817542 2.183426 0.160551 3 6 0 -1.667357 2.874660 0.129057 4 6 0 -0.344136 2.203726 -0.104152 5 6 0 -0.343916 0.707926 0.264703 6 6 0 -1.666955 0.036645 0.031513 7 1 0 -3.781655 0.247073 -0.145601 8 1 0 -3.782000 2.663629 0.306191 9 1 0 -1.634209 3.955389 0.239600 10 1 0 -0.083938 2.322256 -1.178817 11 1 0 0.455368 0.189756 -0.299858 12 1 0 -1.633532 -1.044065 -0.079098 13 1 0 -0.083694 0.589464 1.339383 14 1 0 0.454982 2.722135 0.460442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464698 0.000000 3 C 2.439093 1.342282 0.000000 4 C 2.882127 2.487613 1.501816 0.000000 5 C 2.487622 2.882147 2.542564 1.540608 0.000000 6 C 1.342284 2.439092 2.839691 2.542537 1.501808 7 H 1.087185 2.184652 3.383771 3.955597 3.492676 8 H 2.184654 1.087191 2.132516 3.492678 3.955618 9 H 3.446175 2.132224 1.086873 2.202448 3.494496 10 H 3.377004 3.047256 2.126711 1.112051 2.181146 11 H 3.330126 3.859875 3.449440 2.175680 1.107287 12 H 2.132202 3.446159 3.924395 3.494469 2.202449 13 H 3.047264 3.377023 3.032326 2.181161 1.112064 14 H 3.859849 3.330098 2.153463 1.107296 2.175681 6 7 8 9 10 6 C 0.000000 7 H 2.132512 0.000000 8 H 3.383771 2.458426 0.000000 9 H 3.924401 4.302501 2.507207 0.000000 10 H 3.032303 4.364290 3.999681 2.661272 0.000000 11 H 2.153487 4.240217 4.943949 4.340200 2.368750 12 H 1.086870 2.507168 4.302483 5.009602 3.865584 13 H 2.126699 3.999666 4.364300 3.865627 3.056779 14 H 3.449413 4.943917 4.240193 2.436064 1.771301 11 12 13 14 11 H 0.000000 12 H 2.436094 0.000000 13 H 1.771289 2.661297 0.000000 14 H 2.644050 4.340191 2.368754 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 1.271149 0.728116 -0.080279 2 6 0 1.271360 -0.727756 0.080272 3 6 0 0.121177 -1.418995 0.048778 4 6 0 -1.202046 -0.748065 -0.184431 5 6 0 -1.202272 0.747735 0.184424 6 6 0 0.120765 1.419020 -0.048766 7 1 0 2.235466 1.208600 -0.225880 8 1 0 2.235819 -1.207956 0.225912 9 1 0 0.088033 -2.499724 0.159321 10 1 0 -1.462244 -0.866596 -1.259096 11 1 0 -2.001557 1.265902 -0.380137 12 1 0 0.087338 2.499730 -0.159377 13 1 0 -1.462494 0.866196 1.259104 14 1 0 -2.001162 -1.266477 0.380163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833183 5.0086846 2.6462094 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C6H8|DZ1814|06-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Cyclohexadiene_OptFreq_PM6||0,1|C,-2.81733744,0.72755417,0.|C,- 2.81754244,2.18342617,0.160551|C,-1.66735744,2.87466017,0.129057|C,-0. 34413644,2.20372617,-0.104152|C,-0.34391644,0.70792617,0.264703|C,-1.6 6695544,0.03664517,0.031513|H,-3.78165544,0.24707317,-0.145601|H,-3.78 200044,2.66362917,0.306191|H,-1.63420944,3.95538917,0.2396|H,-0.083938 44,2.32225617,-1.178817|H,0.45536756,0.18975617,-0.299858|H,-1.6335324 4,-1.04406483,-0.079098|H,-0.08369444,0.58946417,1.339383|H,0.45498156 ,2.72213517,0.460442||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462| RMSD=5.016e-009|RMSF=4.101e-006|Dipole=0.2952253,0.0000428,0.0000106|P G=C01 [X(C6H8)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 14:11:59 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Cyclohexadiene_OptFreq_PM6.chk" -------------------------- Cyclohexadiene_OptFreq_PM6 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.81733744,0.72755417,0. C,0,-2.81754244,2.18342617,0.160551 C,0,-1.66735744,2.87466017,0.129057 C,0,-0.34413644,2.20372617,-0.104152 C,0,-0.34391644,0.70792617,0.264703 C,0,-1.66695544,0.03664517,0.031513 H,0,-3.78165544,0.24707317,-0.145601 H,0,-3.78200044,2.66362917,0.306191 H,0,-1.63420944,3.95538917,0.2396 H,0,-0.08393844,2.32225617,-1.178817 H,0,0.45536756,0.18975617,-0.299858 H,0,-1.63353244,-1.04406483,-0.079098 H,0,-0.08369444,0.58946417,1.339383 H,0,0.45498156,2.72213517,0.460442 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1073 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6086 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9905 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4007 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6088 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9902 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4008 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9088 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.3985 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6673 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3722 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.975 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3362 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.562 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4132 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9014 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3708 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4136 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5624 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.3392 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9739 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9001 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9101 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.3965 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6682 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.6352 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2261 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.2293 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 10.9095 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5691 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6631 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.5739 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.48 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5708 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.6589 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.5756 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.4875 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -23.3958 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 98.1838 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -146.5114 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 158.3952 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -80.0253 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 35.2796 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.6147 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 156.2401 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -88.0699 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -88.072 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 35.5534 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 151.2434 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 156.2369 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -80.1377 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 35.5523 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -23.3938 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 158.3917 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -146.5112 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 35.2744 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 98.1846 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -80.0299 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 -2.817337 0.727554 0.000000 2 6 0 -2.817542 2.183426 0.160551 3 6 0 -1.667357 2.874660 0.129057 4 6 0 -0.344136 2.203726 -0.104152 5 6 0 -0.343916 0.707926 0.264703 6 6 0 -1.666955 0.036645 0.031513 7 1 0 -3.781655 0.247073 -0.145601 8 1 0 -3.782000 2.663629 0.306191 9 1 0 -1.634209 3.955389 0.239600 10 1 0 -0.083938 2.322256 -1.178817 11 1 0 0.455368 0.189756 -0.299858 12 1 0 -1.633532 -1.044065 -0.079098 13 1 0 -0.083694 0.589464 1.339383 14 1 0 0.454982 2.722135 0.460442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464698 0.000000 3 C 2.439093 1.342282 0.000000 4 C 2.882127 2.487613 1.501816 0.000000 5 C 2.487622 2.882147 2.542564 1.540608 0.000000 6 C 1.342284 2.439092 2.839691 2.542537 1.501808 7 H 1.087185 2.184652 3.383771 3.955597 3.492676 8 H 2.184654 1.087191 2.132516 3.492678 3.955618 9 H 3.446175 2.132224 1.086873 2.202448 3.494496 10 H 3.377004 3.047256 2.126711 1.112051 2.181146 11 H 3.330126 3.859875 3.449440 2.175680 1.107287 12 H 2.132202 3.446159 3.924395 3.494469 2.202449 13 H 3.047264 3.377023 3.032326 2.181161 1.112064 14 H 3.859849 3.330098 2.153463 1.107296 2.175681 6 7 8 9 10 6 C 0.000000 7 H 2.132512 0.000000 8 H 3.383771 2.458426 0.000000 9 H 3.924401 4.302501 2.507207 0.000000 10 H 3.032303 4.364290 3.999681 2.661272 0.000000 11 H 2.153487 4.240217 4.943949 4.340200 2.368750 12 H 1.086870 2.507168 4.302483 5.009602 3.865584 13 H 2.126699 3.999666 4.364300 3.865627 3.056779 14 H 3.449413 4.943917 4.240193 2.436064 1.771301 11 12 13 14 11 H 0.000000 12 H 2.436094 0.000000 13 H 1.771289 2.661297 0.000000 14 H 2.644050 4.340191 2.368754 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 1.271149 0.728116 -0.080279 2 6 0 1.271360 -0.727756 0.080272 3 6 0 0.121177 -1.418995 0.048778 4 6 0 -1.202046 -0.748065 -0.184431 5 6 0 -1.202272 0.747735 0.184424 6 6 0 0.120765 1.419020 -0.048766 7 1 0 2.235466 1.208600 -0.225880 8 1 0 2.235819 -1.207956 0.225912 9 1 0 0.088033 -2.499724 0.159321 10 1 0 -1.462244 -0.866596 -1.259096 11 1 0 -2.001557 1.265902 -0.380137 12 1 0 0.087338 2.499730 -0.159377 13 1 0 -1.462494 0.866196 1.259104 14 1 0 -2.001162 -1.266477 0.380163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833183 5.0086846 2.6462094 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.402124414203 1.375938914846 -0.151705238325 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 C2 Shell 2 SP 6 bf 5 - 8 2.402521627390 -1.375260448291 0.151692182036 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 C3 Shell 3 SP 6 bf 9 - 12 0.228991637374 -2.681511159603 0.092177147207 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 C4 Shell 4 SP 6 bf 13 - 16 -2.271538191100 -1.413638571017 -0.348523994518 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 C5 Shell 5 SP 6 bf 17 - 20 -2.271964019480 1.413013777051 0.348510938228 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 C6 Shell 6 SP 6 bf 21 - 24 0.228212826084 2.681559948673 -0.092154298700 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 H7 Shell 7 S 6 bf 25 - 25 4.224418098532 2.283922920871 -0.426851253000 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 H8 Shell 8 S 6 bf 26 - 26 4.225086352845 -2.282706101554 0.426911896029 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 H9 Shell 9 S 6 bf 27 - 27 0.166358284648 -4.723793217029 0.301073143114 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 H10 Shell 10 S 6 bf 28 - 28 -2.763240351980 -1.637629564488 -2.379346529115 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 29 - 29 -3.782395376737 2.392207776441 -0.718354737080 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 H12 Shell 12 S 6 bf 30 - 30 0.165045220547 4.723805652304 -0.301178795984 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 H13 Shell 13 S 6 bf 31 - 31 -2.763713132212 1.636872759101 2.379361818717 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 -3.781648862469 -2.393294995596 0.718404041753 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 132.9109710530 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: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Cyclohexadiene_OptFreq_PM6.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=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = 0.310461629658E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -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=1.03D-03 Max=6.81D-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=2.67D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-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 45.27 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 -- -1.07515 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60666 -0.55676 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41197 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22949 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 -- -1.07515 -0.95092 -0.94715 -0.79634 -0.75834 1 1 C 1S 0.34932 0.41095 -0.26872 0.28006 -0.21038 2 1PX -0.12157 0.01925 0.11021 0.00444 -0.23644 3 1PY -0.04470 -0.07123 -0.18266 0.17511 0.24201 4 1PZ 0.01265 0.00809 0.00242 -0.02980 -0.01009 5 2 C 1S 0.34931 0.41096 0.26871 -0.28007 -0.21037 6 1PX -0.12158 0.01922 -0.11016 -0.00450 -0.23637 7 1PY 0.04467 0.07123 -0.18270 0.17510 -0.24208 8 1PZ -0.01265 -0.00809 0.00242 -0.02980 0.01009 9 3 C 1S 0.36470 0.07076 0.47016 -0.02810 0.36307 10 1PX 0.00565 0.23047 0.03376 -0.31092 -0.01524 11 1PY 0.12124 0.02929 0.00387 -0.01224 -0.14837 12 1PZ -0.01140 0.01588 -0.00726 -0.04988 0.01073 13 4 C 1S 0.37223 -0.39231 0.22983 0.36236 -0.14254 14 1PX 0.08398 0.07810 0.08288 -0.03388 0.18522 15 1PY 0.05426 -0.07257 -0.14034 -0.19053 -0.16074 16 1PZ 0.02383 -0.01451 0.00012 -0.05613 0.00515 17 5 C 1S 0.37223 -0.39232 -0.22981 -0.36236 -0.14253 18 1PX 0.08400 0.07807 -0.08284 0.03394 0.18518 19 1PY -0.05424 0.07259 -0.14036 -0.19052 0.16080 20 1PZ -0.02383 0.01451 0.00012 -0.05613 -0.00515 21 6 C 1S 0.36471 0.07074 -0.47016 0.02810 0.36307 22 1PX 0.00568 0.23048 -0.03377 0.31092 -0.01529 23 1PY -0.12124 -0.02922 0.00386 -0.01215 0.14837 24 1PZ 0.01139 -0.01588 -0.00725 -0.04989 -0.01074 25 7 H 1S 0.10393 0.18168 -0.11466 0.17472 -0.15800 26 8 H 1S 0.10393 0.18168 0.11465 -0.17473 -0.15800 27 9 H 1S 0.11484 0.01532 0.21442 -0.00146 0.25549 28 10 H 1S 0.14656 -0.17431 0.10007 0.20732 -0.08265 29 11 H 1S 0.13631 -0.19303 -0.10723 -0.21091 -0.09708 30 12 H 1S 0.11485 0.01532 -0.21442 0.00147 0.25549 31 13 H 1S 0.14656 -0.17431 -0.10006 -0.20732 -0.08264 32 14 H 1S 0.13631 -0.19303 0.10725 0.21090 -0.09708 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60666 -0.55676 -0.53173 -0.51211 1 1 C 1S -0.04093 0.20920 -0.11563 -0.00196 -0.03962 2 1PX -0.32151 0.14083 -0.16118 -0.22066 0.29789 3 1PY -0.18851 0.10376 -0.03922 0.33085 0.01685 4 1PZ 0.03521 0.02577 0.15462 -0.04159 -0.04518 5 2 C 1S -0.04091 -0.20920 0.11563 -0.00195 0.03962 6 1PX -0.32155 -0.14088 0.16123 -0.22057 -0.29790 7 1PY 0.18841 0.10374 -0.03917 -0.33091 0.01680 8 1PZ -0.03521 0.02576 0.15462 0.04160 -0.04519 9 3 C 1S -0.03062 0.20396 -0.12602 -0.02744 0.06122 10 1PX -0.01834 -0.12278 -0.03420 0.40126 0.02325 11 1PY 0.34724 -0.17816 0.07056 0.04390 0.46610 12 1PZ -0.03087 0.10279 0.16516 0.07982 -0.03253 13 4 C 1S -0.01646 -0.15888 0.09262 0.00265 0.04646 14 1PX 0.23730 0.13186 -0.17386 -0.28017 0.16781 15 1PY 0.14477 -0.01434 -0.12991 0.28181 -0.01796 16 1PZ 0.01266 0.31011 0.38960 0.05200 0.11697 17 5 C 1S -0.01648 0.15888 -0.09262 0.00264 -0.04646 18 1PX 0.23736 -0.13184 0.17392 -0.28011 -0.16780 19 1PY -0.14470 -0.01438 -0.12984 -0.28190 -0.01796 20 1PZ -0.01266 0.31010 0.38960 -0.05196 0.11696 21 6 C 1S -0.03059 -0.20396 0.12602 -0.02744 -0.06122 22 1PX -0.01825 0.12282 0.03415 0.40129 -0.02341 23 1PY -0.34723 -0.17815 0.07058 -0.04375 0.46609 24 1PZ 0.03088 0.10280 0.16516 -0.07980 -0.03254 25 7 H 1S -0.26173 0.21546 -0.18705 -0.03745 0.18074 26 8 H 1S -0.26171 -0.21547 0.18707 -0.03745 -0.18075 27 9 H 1S -0.24144 0.23257 -0.10344 -0.05357 -0.31621 28 10 H 1S -0.06592 -0.29266 -0.17931 -0.00788 -0.08663 29 11 H 1S -0.16297 0.02861 -0.31714 0.07129 0.01697 30 12 H 1S -0.24142 -0.23259 0.10345 -0.05354 0.31621 31 13 H 1S -0.06593 0.29265 0.17931 -0.00786 0.08663 32 14 H 1S -0.16295 -0.02861 0.31714 0.07130 -0.01695 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41197 1 1 C 1S -0.06573 -0.00483 -0.03306 -0.01167 0.01106 2 1PX 0.23777 -0.01021 -0.29561 0.02735 0.07455 3 1PY 0.27291 0.14390 0.01440 0.32701 0.06601 4 1PZ -0.05050 0.08863 0.02141 -0.06081 0.54135 5 2 C 1S -0.06573 -0.00483 0.03305 -0.01170 -0.01105 6 1PX 0.23779 -0.01020 0.29563 0.02730 -0.07463 7 1PY -0.27284 -0.14390 0.01446 -0.32687 0.06665 8 1PZ 0.05050 -0.08862 0.02142 0.06187 0.54124 9 3 C 1S 0.01142 -0.02645 0.02613 0.00306 0.02369 10 1PX -0.09263 0.09895 -0.36449 -0.05666 -0.03221 11 1PY 0.03132 0.03985 0.08584 0.30997 0.05723 12 1PZ 0.00189 -0.22105 -0.07298 0.00323 0.37219 13 4 C 1S 0.08631 -0.00600 0.01227 0.00236 0.01453 14 1PX 0.30834 0.02534 0.38985 0.05550 0.04395 15 1PY 0.36761 -0.09154 -0.02979 -0.38122 0.04439 16 1PZ 0.04516 -0.48278 0.01737 0.11121 -0.15251 17 5 C 1S 0.08631 -0.00601 -0.01226 0.00234 -0.01454 18 1PX 0.30846 0.02533 -0.38980 0.05531 -0.04407 19 1PY -0.36752 0.09155 -0.02992 0.38133 0.04363 20 1PZ -0.04516 0.48279 0.01740 -0.11153 -0.15230 21 6 C 1S 0.01141 -0.02645 -0.02613 0.00302 -0.02368 22 1PX -0.09265 0.09894 0.36445 -0.05651 0.03230 23 1PY -0.03133 -0.03981 0.08593 -0.30988 0.05786 24 1PZ -0.00189 0.22107 -0.07297 -0.00249 0.37218 25 7 H 1S 0.22444 0.02990 -0.24247 0.14809 0.02726 26 8 H 1S 0.22440 0.02989 0.24249 0.14804 -0.02756 27 9 H 1S -0.01826 -0.07107 -0.05371 -0.27226 -0.00054 28 10 H 1S -0.07140 0.36239 -0.07763 -0.06722 0.11897 29 11 H 1S -0.23860 -0.17596 0.20881 0.16670 0.10602 30 12 H 1S -0.01825 -0.07106 0.05371 -0.27227 0.00107 31 13 H 1S -0.07140 0.36239 0.07764 -0.06747 -0.11885 32 14 H 1S -0.23859 -0.17595 -0.20884 0.16649 -0.10634 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14675 0.15498 1 1 C 1S 0.00151 -0.00103 0.00032 -0.04297 0.01231 2 1PX -0.03028 -0.04204 -0.05683 -0.01193 0.11578 3 1PY -0.04735 -0.04441 -0.05938 0.20452 -0.01874 4 1PZ -0.41937 -0.41483 -0.54853 -0.00405 -0.02010 5 2 C 1S 0.00150 0.00104 0.00031 0.04298 0.01228 6 1PX -0.03030 0.04206 -0.05685 0.01187 0.11579 7 1PY 0.04735 -0.04440 0.05937 0.20452 0.01872 8 1PZ 0.41936 -0.41482 0.54853 -0.00405 0.02011 9 3 C 1S -0.01013 -0.00172 -0.00826 0.08857 -0.18856 10 1PX -0.04691 -0.06775 0.02720 -0.11920 0.39931 11 1PY 0.04306 0.05679 -0.04887 0.16472 -0.15508 12 1PZ 0.50395 0.54968 -0.42512 -0.07042 0.04839 13 4 C 1S -0.01282 0.02396 0.00913 0.11224 0.13869 14 1PX 0.01435 0.00085 -0.00352 -0.12488 0.41395 15 1PY -0.04024 0.04859 0.01997 0.57429 -0.12547 16 1PZ -0.16650 -0.01310 0.00301 0.07683 0.07853 17 5 C 1S -0.01281 -0.02396 0.00913 -0.11223 0.13865 18 1PX 0.01434 -0.00086 -0.00352 0.12474 0.41385 19 1PY 0.04024 0.04859 -0.01997 0.57433 0.12559 20 1PZ 0.16651 -0.01310 -0.00300 0.07682 -0.07852 21 6 C 1S -0.01014 0.00174 -0.00825 -0.08860 -0.18854 22 1PX -0.04690 0.06774 0.02718 0.11917 0.39921 23 1PY -0.04308 0.05682 0.04889 0.16476 0.15516 24 1PZ -0.50395 0.54968 0.42511 -0.07042 -0.04838 25 7 H 1S 0.01080 -0.01361 0.01824 -0.07492 -0.16275 26 8 H 1S 0.01081 0.01360 0.01825 0.07491 -0.16277 27 9 H 1S 0.00312 0.00764 0.00703 0.15724 0.00692 28 10 H 1S 0.15995 0.08548 -0.07689 0.01991 0.07000 29 11 H 1S -0.08616 0.05961 0.04044 -0.08586 0.14289 30 12 H 1S 0.00312 -0.00765 0.00702 -0.15724 0.00694 31 13 H 1S 0.15996 -0.08549 -0.07690 -0.01990 0.07000 32 14 H 1S -0.08616 -0.05962 0.04044 0.08586 0.14290 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21097 0.21259 1 1 C 1S -0.18615 -0.15561 -0.06285 -0.16949 -0.05001 2 1PX 0.05142 -0.11393 0.06028 0.32031 -0.29389 3 1PY 0.35340 0.42364 0.02572 -0.10208 -0.00529 4 1PZ -0.05427 -0.03662 0.01405 -0.01534 0.05751 5 2 C 1S 0.18616 0.15561 0.06284 -0.16946 -0.05001 6 1PX -0.05150 0.11379 -0.06025 0.32027 -0.29392 7 1PY 0.35339 0.42367 0.02570 0.10218 0.00519 8 1PZ -0.05426 -0.03663 0.01405 0.01534 -0.05751 9 3 C 1S 0.10622 -0.13962 0.01505 0.23477 -0.28207 10 1PX -0.18763 0.33437 -0.09100 0.13813 -0.07015 11 1PY 0.14810 0.02673 -0.02000 0.30082 0.07587 12 1PZ -0.00220 0.02525 -0.07176 0.00352 0.01947 13 4 C 1S -0.25638 0.10142 -0.04413 -0.14674 -0.05454 14 1PX -0.26883 0.26759 -0.21416 0.00363 0.16329 15 1PY -0.24329 -0.10137 -0.07816 0.12493 0.05899 16 1PZ -0.20657 0.11161 0.38282 -0.21949 -0.18908 17 5 C 1S 0.25640 -0.10142 0.04416 -0.14674 -0.05451 18 1PX 0.26896 -0.26757 0.21420 0.00365 0.16330 19 1PY -0.24320 -0.10145 -0.07809 -0.12490 -0.05894 20 1PZ -0.20660 0.11164 0.38287 0.21945 0.18907 21 6 C 1S -0.10625 0.13962 -0.01505 0.23478 -0.28207 22 1PX 0.18765 -0.33440 0.09104 0.13823 -0.07010 23 1PY 0.14818 0.02663 -0.02000 -0.30079 -0.07589 24 1PZ -0.00220 0.02523 -0.07177 -0.00351 -0.01945 25 7 H 1S -0.08297 0.04915 -0.01339 -0.10626 0.29882 26 8 H 1S 0.08294 -0.04914 0.01336 -0.10627 0.29883 27 9 H 1S 0.06684 0.17830 -0.02589 0.10636 0.27643 28 10 H 1S -0.12317 0.10251 0.37280 -0.10124 -0.10960 29 11 H 1S -0.00343 -0.00061 0.37035 0.27412 0.26565 30 12 H 1S -0.06684 -0.17829 0.02592 0.10636 0.27643 31 13 H 1S 0.12320 -0.10252 -0.37286 -0.10121 -0.10962 32 14 H 1S 0.00344 0.00062 -0.37034 0.27417 0.26568 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22421 0.22949 0.23262 0.23622 1 1 C 1S 0.37809 -0.15432 0.11204 -0.27856 -0.00580 2 1PX -0.07963 0.01398 0.09916 -0.12286 -0.15771 3 1PY 0.13410 -0.08539 0.10586 0.07875 0.15197 4 1PZ -0.01049 -0.01385 -0.01879 0.00099 -0.00742 5 2 C 1S -0.37805 -0.15455 0.11201 0.27855 0.00579 6 1PX 0.07959 0.01398 0.09922 0.12283 0.15765 7 1PY 0.13410 0.08546 -0.10585 0.07879 0.15201 8 1PZ -0.01051 0.01384 0.01879 0.00101 -0.00742 9 3 C 1S 0.30309 -0.04345 -0.20080 0.14060 0.21782 10 1PX 0.20351 0.09270 0.01858 -0.11667 0.13158 11 1PY 0.04719 0.24784 0.23508 -0.25050 -0.15919 12 1PZ 0.01212 -0.06658 -0.01296 0.01615 0.02862 13 4 C 1S -0.18534 -0.14348 0.24010 -0.19583 0.32675 14 1PX 0.03048 -0.02029 -0.12235 0.10559 -0.17976 15 1PY -0.01205 -0.02726 -0.14499 0.11482 0.01867 16 1PZ 0.03905 0.35394 -0.05717 0.02122 -0.04386 17 5 C 1S 0.18540 -0.14344 0.24016 0.19580 -0.32671 18 1PX -0.03047 -0.02029 -0.12242 -0.10562 0.17975 19 1PY -0.01208 0.02723 0.14496 0.11480 0.01874 20 1PZ 0.03924 -0.35389 0.05715 0.02115 -0.04381 21 6 C 1S -0.30303 -0.04359 -0.20082 -0.14061 -0.21784 22 1PX -0.20355 0.09263 0.01863 0.11674 -0.13152 23 1PY 0.04726 -0.24778 -0.23504 -0.25048 -0.15924 24 1PZ 0.01210 0.06659 0.01298 0.01618 0.02862 25 7 H 1S -0.28647 0.13029 -0.20182 0.26084 0.06268 26 8 H 1S 0.28643 0.13047 -0.20183 -0.26082 -0.06267 27 9 H 1S -0.18395 0.25488 0.34795 -0.30974 -0.26547 28 10 H 1S 0.16671 0.38855 -0.22258 0.16993 -0.26727 29 11 H 1S -0.12778 -0.11056 -0.24841 -0.22081 0.27179 30 12 H 1S 0.18379 0.25495 0.34794 0.30976 0.26550 31 13 H 1S -0.16690 0.38848 -0.22260 -0.16985 0.26718 32 14 H 1S 0.12785 -0.11059 -0.24834 0.22078 -0.27179 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06553 -0.30137 2 1PX -0.43903 -0.05537 3 1PY -0.15008 -0.22885 4 1PZ 0.04778 0.03599 5 2 C 1S -0.06419 -0.30163 6 1PX 0.43931 -0.05348 7 1PY -0.15097 0.22814 8 1PZ 0.04794 -0.03578 9 3 C 1S 0.13304 0.12282 10 1PX 0.07059 0.26167 11 1PY 0.30242 -0.00972 12 1PZ -0.02416 0.03571 13 4 C 1S -0.09509 0.23899 14 1PX -0.11186 -0.07315 15 1PY -0.04819 -0.13459 16 1PZ -0.00095 -0.04969 17 5 C 1S 0.09399 0.23944 18 1PX 0.11222 -0.07270 19 1PY -0.04878 0.13435 20 1PZ -0.00118 0.04967 21 6 C 1S -0.13358 0.12225 22 1PX -0.07184 0.26137 23 1PY 0.30235 0.01116 24 1PZ -0.02400 -0.03582 25 7 H 1S 0.33605 0.32152 26 8 H 1S -0.33746 0.31999 27 9 H 1S 0.15641 -0.08180 28 10 H 1S 0.03292 -0.19174 29 11 H 1S 0.02050 -0.19574 30 12 H 1S -0.15605 -0.08253 31 13 H 1S -0.03204 -0.19188 32 14 H 1S -0.01959 -0.19580 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06271 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ -0.00588 -0.00721 0.00239 1.02859 5 2 C 1S 0.26152 -0.01139 -0.47044 0.05181 1.10378 6 1PX -0.01152 0.08343 0.00200 -0.00491 0.06272 7 1PY 0.47044 -0.00178 -0.66746 0.10322 -0.02538 8 1PZ -0.05181 0.00488 0.10322 0.25527 0.00587 9 3 C 1S 0.00145 0.00692 0.00457 0.00218 0.32144 10 1PX -0.00210 0.00875 0.01904 -0.00816 0.42634 11 1PY -0.01014 -0.00912 0.01604 -0.00567 0.27214 12 1PZ 0.00253 0.01093 -0.00030 -0.00942 0.00971 13 4 C 1S -0.02508 0.01515 0.01626 0.01728 0.00015 14 1PX -0.02167 0.00153 0.02824 -0.00121 -0.00919 15 1PY -0.00861 0.01958 -0.01548 0.03513 -0.00282 16 1PZ -0.00871 0.00558 0.00468 -0.00233 0.00258 17 5 C 1S 0.00015 0.01143 0.00316 -0.00679 -0.02508 18 1PX -0.00919 0.02709 -0.01492 -0.01044 -0.02167 19 1PY 0.00282 0.01784 0.00774 0.00040 0.00860 20 1PZ -0.00258 -0.00969 -0.00803 -0.06770 0.00871 21 6 C 1S 0.32143 -0.44512 0.25142 0.00875 0.00145 22 1PX 0.42641 -0.40267 0.33506 0.09351 -0.00210 23 1PY -0.27202 0.33568 -0.06072 0.08018 0.01014 24 1PZ -0.00973 0.09495 0.07978 0.93351 -0.00253 25 7 H 1S 0.57198 0.70719 0.35436 -0.10590 -0.01845 26 8 H 1S -0.01845 0.00235 0.02390 0.00361 0.57197 27 9 H 1S 0.04852 -0.00218 -0.07672 0.01201 -0.01902 28 10 H 1S 0.00326 -0.00082 -0.00249 -0.00505 0.01127 29 11 H 1S 0.03140 -0.02963 0.02995 0.06743 0.00739 30 12 H 1S 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-0.00941 0.00533 0.04131 25 7 H 1S 0.00236 -0.02390 -0.00361 0.03725 0.04272 26 8 H 1S 0.70729 -0.35415 0.10592 -0.01908 -0.01106 27 9 H 1S 0.01910 0.00717 0.00103 0.57189 -0.02386 28 10 H 1S -0.02343 0.00248 0.10672 0.00147 0.00433 29 11 H 1S -0.00415 0.00364 0.00820 0.03493 -0.04241 30 12 H 1S -0.00220 0.07672 -0.01201 0.00971 -0.00354 31 13 H 1S -0.00082 0.00249 0.00505 0.00302 -0.00935 32 14 H 1S -0.02962 -0.02996 -0.06743 -0.00633 -0.00296 11 12 13 14 15 11 1PY 1.05070 12 1PZ -0.00396 0.99191 13 4 C 1S 0.21333 -0.06804 1.08236 14 1PX 0.32550 -0.11331 -0.04217 1.03797 15 1PY -0.06860 0.04165 -0.01953 0.03331 1.00229 16 1PZ 0.07613 0.12751 -0.01423 -0.01901 -0.02133 17 5 C 1S -0.00604 0.00307 0.20050 0.02608 0.42689 18 1PX 0.00876 0.01313 0.02621 0.08718 0.02219 19 1PY 0.01578 -0.01470 -0.42688 -0.02196 -0.69740 20 1PZ 0.00453 0.02139 -0.10604 -0.00196 -0.19347 21 6 C 1S -0.01735 -0.00534 0.00131 -0.00704 -0.00397 22 1PX 0.00261 -0.04131 -0.00096 0.01102 0.01419 23 1PY 0.00855 -0.02043 0.00604 -0.00877 0.01578 24 1PZ -0.02041 -0.25074 -0.00307 -0.01312 -0.01471 25 7 H 1S 0.02851 0.02034 0.00954 0.00576 0.00297 26 8 H 1S -0.01484 -0.00121 0.04464 0.07568 -0.03383 27 9 H 1S -0.79460 0.08113 -0.02164 -0.02835 0.01001 28 10 H 1S -0.00590 -0.04354 0.50000 -0.18006 -0.07002 29 11 H 1S 0.02378 -0.02770 -0.00991 -0.00838 -0.00796 30 12 H 1S 0.00513 0.00415 0.03095 0.00191 0.05992 31 13 H 1S 0.00553 0.02856 0.00095 0.00277 -0.00220 32 14 H 1S -0.00273 0.02994 0.51046 -0.59276 -0.38463 16 17 18 19 20 16 1PZ 1.13446 17 5 C 1S 0.10604 1.08236 18 1PX 0.00202 -0.04217 1.03798 19 1PY -0.19348 0.01951 -0.03329 1.00228 20 1PZ 0.01881 0.01423 0.01901 -0.02133 1.13446 21 6 C 1S 0.00649 0.23053 0.43379 0.19617 -0.08564 22 1PX -0.00096 -0.37059 -0.53486 -0.29323 0.13146 23 1PY 0.00453 -0.21344 -0.32562 -0.06877 0.07617 24 1PZ 0.02139 0.06804 0.11329 0.04168 0.12751 25 7 H 1S 0.00205 0.04464 0.07567 0.03385 -0.01459 26 8 H 1S 0.01458 0.00954 0.00576 -0.00296 -0.00205 27 9 H 1S -0.01047 0.03095 0.00193 -0.05992 -0.01300 28 10 H 1S -0.81960 0.00095 0.00277 0.00220 0.01223 29 11 H 1S 0.00167 0.51046 -0.59288 0.38445 -0.45538 30 12 H 1S 0.01300 -0.02163 -0.02835 -0.01002 0.01047 31 13 H 1S -0.01223 0.49999 -0.18007 0.06996 0.81961 32 14 H 1S 0.45540 -0.00991 -0.00838 0.00795 -0.00167 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX -0.01197 0.97399 23 1PY 0.06106 -0.00704 1.05070 24 1PZ -0.00689 -0.00202 -0.00396 0.99191 25 7 H 1S -0.01908 -0.01106 0.01484 0.00121 0.85856 26 8 H 1S 0.03725 0.04273 -0.02850 -0.02034 -0.01067 27 9 H 1S 0.00971 -0.00354 -0.00513 -0.00415 -0.01297 28 10 H 1S 0.00302 -0.00935 -0.00553 -0.02856 0.00480 29 11 H 1S -0.00633 -0.00295 0.00273 -0.02994 -0.00876 30 12 H 1S 0.57189 -0.02407 0.79459 -0.08116 -0.01486 31 13 H 1S 0.00147 0.00433 0.00590 0.04354 -0.00185 32 14 H 1S 0.03494 -0.04240 -0.02379 0.02770 0.00615 26 27 28 29 30 26 8 H 1S 0.85856 27 9 H 1S -0.01486 0.86605 28 10 H 1S -0.00185 0.01375 0.85622 29 11 H 1S 0.00615 -0.01048 -0.02183 0.86504 30 12 H 1S -0.01297 0.01146 0.00134 -0.01092 0.86606 31 13 H 1S 0.00480 0.00133 0.06237 0.02223 0.01375 32 14 H 1S -0.00876 -0.01091 0.02223 0.01485 -0.01048 31 32 31 13 H 1S 0.85622 32 14 H 1S -0.02183 0.86504 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10378 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PX 1.04218 7 1PY 0.00000 0.99235 8 1PZ 0.00000 0.00000 1.02859 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97399 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PY 1.05070 12 1PZ 0.00000 0.99191 13 4 C 1S 0.00000 0.00000 1.08236 14 1PX 0.00000 0.00000 0.00000 1.03797 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00229 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PZ 1.13446 17 5 C 1S 0.00000 1.08236 18 1PX 0.00000 0.00000 1.03798 19 1PY 0.00000 0.00000 0.00000 1.00228 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13446 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.11355 22 1PX 0.00000 0.97399 23 1PY 0.00000 0.00000 1.05070 24 1PZ 0.00000 0.00000 0.00000 0.99191 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85856 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.85856 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.85622 29 11 H 1S 0.00000 0.00000 0.00000 0.86504 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 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 0.85622 32 14 H 1S 0.00000 0.86504 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 C 1S 1.10378 6 1PX 1.04218 7 1PY 0.99235 8 1PZ 1.02859 9 3 C 1S 1.11355 10 1PX 0.97399 11 1PY 1.05070 12 1PZ 0.99191 13 4 C 1S 1.08236 14 1PX 1.03797 15 1PY 1.00229 16 1PZ 1.13446 17 5 C 1S 1.08236 18 1PX 1.03798 19 1PY 1.00228 20 1PZ 1.13446 21 6 C 1S 1.11355 22 1PX 0.97399 23 1PY 1.05070 24 1PZ 0.99191 25 7 H 1S 0.85856 26 8 H 1S 0.85856 27 9 H 1S 0.86605 28 10 H 1S 0.85622 29 11 H 1S 0.86504 30 12 H 1S 0.86606 31 13 H 1S 0.85622 32 14 H 1S 0.86504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257077 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130145 7 H 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 H 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 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856219 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865043 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866056 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856218 0.000000 14 H 0.000000 0.865044 Mulliken charges: 1 1 C -0.166903 2 C -0.166899 3 C -0.130149 4 C -0.257077 5 C -0.257078 6 C -0.130145 7 H 0.141443 8 H 0.141443 9 H 0.133946 10 H 0.143781 11 H 0.134957 12 H 0.133944 13 H 0.143782 14 H 0.134956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025460 2 C -0.025457 3 C 0.003797 4 C 0.021660 5 C 0.021660 6 C 0.003799 APT charges: 1 1 C -0.193154 2 C -0.193147 3 C -0.114420 4 C -0.292206 5 C -0.292213 6 C -0.114412 7 H 0.161459 8 H 0.161458 9 H 0.156620 10 H 0.141418 11 H 0.140284 12 H 0.156617 13 H 0.141419 14 H 0.140279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031695 2 C -0.031689 3 C 0.042200 4 C -0.010509 5 C -0.010511 6 C 0.042205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7504 Y= -0.0001 Z= 0.0000 Tot= 0.7504 N-N= 1.329109710530D+02 E-N=-2.262864442891D+02 KE=-1.967727978940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075155 -1.083071 2 O -0.950920 -0.960656 3 O -0.947154 -0.948092 4 O -0.796337 -0.790571 5 O -0.758344 -0.750705 6 O -0.632439 -0.618342 7 O -0.606660 -0.625505 8 O -0.556763 -0.567592 9 O -0.531735 -0.461637 10 O -0.512110 -0.499110 11 O -0.486486 -0.475840 12 O -0.464961 -0.475977 13 O -0.429322 -0.414618 14 O -0.413621 -0.410150 15 O -0.411967 -0.412557 16 O -0.324090 -0.344215 17 V 0.021340 -0.265262 18 V 0.079946 -0.225132 19 V 0.146751 -0.177311 20 V 0.154977 -0.185515 21 V 0.170059 -0.184981 22 V 0.180743 -0.164202 23 V 0.201135 -0.229366 24 V 0.210972 -0.180630 25 V 0.212589 -0.223013 26 V 0.221168 -0.228045 27 V 0.224212 -0.209752 28 V 0.229494 -0.228384 29 V 0.232620 -0.218954 30 V 0.236216 -0.211606 31 V 0.241561 -0.159644 32 V 0.241751 -0.195352 Total kinetic energy from orbitals=-1.967727978940D+01 Exact polarizability: 58.333 0.000 57.147 -0.001 -0.107 20.314 Approx polarizability: 45.762 0.001 38.550 0.000 -0.675 13.665 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 --- -1.2259 -0.9820 -0.5658 0.0229 0.1410 1.1845 Low frequencies --- 120.0752 268.2379 437.7777 Diagonal vibrational polarizability: 2.9442908 1.9998694 7.3825109 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 -- 120.0752 268.2379 437.7777 Red. masses -- 1.7158 2.1101 1.9537 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4873 0.3587 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 6 -0.02 0.01 0.08 -0.01 0.01 0.12 0.01 -0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 0.01 0.12 4 6 0.03 0.04 -0.14 -0.03 0.00 0.05 0.00 0.01 0.00 5 6 0.03 -0.04 0.14 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 -0.01 -0.12 7 1 -0.03 -0.03 -0.23 0.03 0.00 0.18 0.04 0.08 0.55 8 1 -0.03 0.03 0.23 -0.03 0.00 0.18 0.04 -0.08 -0.55 9 1 -0.05 0.02 0.17 0.04 -0.04 -0.49 -0.03 0.02 0.21 10 1 0.28 0.25 -0.22 -0.29 -0.03 0.12 0.21 0.04 -0.07 11 1 -0.12 0.04 0.42 -0.10 0.00 0.26 -0.12 -0.01 0.18 12 1 -0.05 -0.02 -0.17 -0.04 -0.04 -0.49 -0.03 -0.02 -0.21 13 1 0.28 -0.25 0.22 0.29 -0.03 0.12 0.21 -0.04 0.07 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 -- 493.9462 550.5435 711.5781 Red. masses -- 3.7289 5.9378 1.3248 Frc consts -- 0.5360 1.0604 0.3952 IR Inten -- 7.3121 0.4999 88.5342 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 6 0.15 -0.14 0.02 0.22 0.03 0.01 -0.07 0.05 0.02 3 6 0.11 -0.05 -0.03 0.00 0.37 -0.01 -0.03 -0.03 0.01 4 6 0.17 0.17 0.06 -0.19 0.05 -0.04 -0.01 -0.03 0.06 5 6 -0.17 0.17 0.06 -0.19 -0.05 0.04 0.01 -0.03 0.06 6 6 -0.11 -0.05 -0.03 0.00 -0.37 0.01 0.03 -0.03 0.01 7 1 -0.20 -0.06 -0.10 0.09 0.19 -0.07 0.06 -0.01 -0.26 8 1 0.20 -0.06 -0.10 0.09 -0.19 0.07 -0.06 -0.01 -0.26 9 1 -0.05 -0.06 -0.26 -0.06 0.36 0.12 0.08 -0.07 -0.36 10 1 0.34 0.31 -0.02 -0.23 0.01 -0.02 0.30 0.19 -0.07 11 1 -0.13 0.05 -0.12 -0.05 0.15 0.02 0.19 -0.10 -0.30 12 1 0.05 -0.06 -0.26 -0.06 -0.36 -0.12 -0.08 -0.07 -0.36 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 -- 794.9496 824.6458 897.4736 Red. masses -- 1.4094 1.2475 3.1182 Frc consts -- 0.5248 0.4998 1.4798 IR Inten -- 37.9180 1.2173 2.3211 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 6 0.05 -0.03 0.05 0.01 0.01 0.06 -0.15 0.09 0.00 3 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 -0.18 0.05 4 6 -0.03 -0.01 -0.06 -0.02 0.00 0.06 0.13 0.09 -0.06 5 6 0.03 -0.01 -0.06 -0.02 0.00 -0.06 -0.13 0.09 -0.06 6 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 -0.18 0.05 7 1 -0.10 -0.10 -0.54 0.02 0.02 0.16 0.11 0.09 -0.19 8 1 0.10 -0.10 -0.54 0.02 -0.02 -0.16 -0.11 0.09 -0.19 9 1 -0.01 0.02 -0.27 0.07 -0.05 -0.60 0.04 -0.17 -0.05 10 1 -0.11 -0.26 0.01 0.22 0.01 -0.02 -0.09 -0.23 0.06 11 1 -0.02 0.09 0.11 -0.14 0.01 0.14 -0.26 0.27 0.34 12 1 0.01 0.02 -0.27 0.07 0.05 0.60 -0.04 -0.17 -0.05 13 1 0.11 -0.26 0.01 0.22 -0.01 0.02 0.09 -0.22 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 -- 949.3668 952.7380 977.6594 Red. masses -- 1.3629 1.6763 2.3262 Frc consts -- 0.7238 0.8965 1.3100 IR Inten -- 0.9280 1.0253 6.0558 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 6 0.02 -0.01 -0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 3 6 -0.01 0.02 0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 4 6 0.00 0.00 -0.01 0.07 0.06 -0.06 0.13 0.13 0.01 5 6 0.00 0.00 -0.01 0.07 -0.06 0.06 0.13 -0.13 -0.01 6 6 0.01 0.02 0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 7 1 0.03 0.06 0.43 0.02 0.07 0.57 -0.13 0.05 -0.39 8 1 -0.03 0.05 0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.39 9 1 0.03 -0.04 -0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 10 1 0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 11 1 0.03 0.09 0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 12 1 -0.03 -0.04 -0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.29 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 -- 1034.0991 1045.0745 1076.0710 Red. masses -- 2.1963 1.7770 2.4790 Frc consts -- 1.3838 1.1435 1.6913 IR Inten -- 1.4516 13.8589 1.8404 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 6 -0.01 0.00 0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 3 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 4 6 0.04 0.06 0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 5 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 6 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 7 1 -0.05 0.11 0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 8 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 9 1 -0.21 0.08 0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 10 1 0.40 0.09 0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 11 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 12 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 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 -- 1132.1678 1147.0106 1174.0651 Red. masses -- 1.1552 1.1382 1.2086 Frc consts -- 0.8724 0.8823 0.9816 IR Inten -- 5.2700 2.0213 0.1146 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 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 3 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 4 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 5 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 6 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 7 1 -0.05 0.08 -0.02 0.05 -0.13 0.01 -0.28 0.57 -0.03 8 1 0.05 0.08 -0.02 0.05 0.13 -0.01 -0.28 -0.57 0.03 9 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 10 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 11 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 12 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 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 -- 1202.5930 1210.6581 1262.3885 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9059 1.0473 IR Inten -- 1.1064 3.4225 16.8598 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 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 -0.03 -0.02 5 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 -0.03 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 7 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 -0.01 0.02 0.00 8 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 0.01 0.02 0.00 9 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 -0.04 0.01 0.00 10 1 0.03 -0.10 0.01 -0.28 0.39 0.05 0.43 0.21 -0.16 11 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 -0.20 0.10 0.43 12 1 0.57 0.01 -0.05 0.32 0.02 -0.02 0.04 0.01 0.00 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 0.43 22 23 24 A A A Frequencies -- 1266.2812 1301.6549 1311.5540 Red. masses -- 1.1002 2.5179 1.2959 Frc consts -- 1.0394 2.5135 1.3134 IR Inten -- 35.8725 11.1497 0.8668 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 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 -0.01 4 6 0.05 0.03 0.02 -0.10 0.23 0.00 -0.01 0.04 0.01 5 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 0.01 0.04 0.01 6 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 -0.01 7 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 -0.20 0.41 -0.03 8 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 0.20 0.41 -0.03 9 1 0.00 0.00 0.00 0.41 -0.06 0.06 0.40 0.00 0.05 10 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 0.11 -0.18 -0.01 11 1 -0.16 0.19 0.44 0.19 0.17 -0.08 -0.14 -0.21 -0.01 12 1 0.00 0.00 0.00 0.41 0.06 -0.06 -0.40 0.00 0.05 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 -- 1353.4358 1376.3651 1755.2396 Red. masses -- 1.9347 2.4284 9.2175 Frc consts -- 2.0881 2.7104 16.7316 IR Inten -- 16.8115 1.5720 4.8036 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 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 4 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 5 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 6 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 7 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 8 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 9 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 10 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 11 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 12 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 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 -- 1776.7594 2657.4637 2675.9353 Red. masses -- 9.0373 1.0776 1.0881 Frc consts -- 16.8092 4.4836 4.5906 IR Inten -- 3.3397 1.7774 78.9036 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 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 5 6 -0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 6 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.05 -0.05 -0.03 0.15 0.07 0.53 -0.15 -0.07 -0.49 11 1 -0.08 -0.09 0.07 -0.32 0.21 -0.20 -0.35 0.23 -0.22 12 1 -0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 -0.05 -0.05 -0.03 0.16 -0.07 -0.53 0.15 -0.07 -0.49 14 1 0.08 -0.09 0.07 -0.32 -0.21 0.20 0.36 0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0970 2738.1011 2748.4057 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6438 4.6195 4.7585 IR Inten -- 16.5676 55.0401 79.9047 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 4 6 0.03 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 -0.05 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.37 0.18 -0.06 9 1 0.00 0.06 -0.01 0.00 -0.08 0.01 -0.02 -0.57 0.06 10 1 -0.11 -0.04 -0.46 0.10 0.04 0.42 0.00 0.00 -0.02 11 1 0.37 -0.24 0.27 0.39 -0.25 0.29 0.04 -0.02 0.03 12 1 0.00 0.06 -0.01 0.00 0.08 -0.01 0.02 -0.56 0.06 13 1 0.11 -0.04 -0.46 0.10 -0.04 -0.42 0.00 0.00 -0.02 14 1 -0.37 -0.24 0.27 0.39 0.25 -0.28 -0.04 -0.03 0.03 34 35 36 A A A Frequencies -- 2751.9724 2759.9753 2769.1802 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0686 93.1598 68.0806 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 6 -0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 3 6 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 8 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 9 1 0.02 0.60 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 11 1 0.04 -0.02 0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 12 1 0.03 -0.61 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.03 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03211 360.32239 682.00996 X 1.00000 0.00020 0.00000 Y -0.00020 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): 5.08332 5.00868 2.64621 Zero-point vibrational energy 300517.1 (Joules/Mol) 71.82532 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.76 385.93 629.86 710.68 792.11 (Kelvin) 1023.80 1143.75 1186.48 1291.26 1365.93 1370.78 1406.63 1487.84 1503.63 1548.22 1628.93 1650.29 1689.22 1730.26 1741.86 1816.29 1821.89 1872.79 1887.03 1947.29 1980.28 2525.40 2556.36 3823.49 3850.07 3938.07 3939.51 3954.34 3959.47 3970.98 3984.23 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 14.321 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 1.263 0.673 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332803D-39 -39.477812 -90.901022 Total V=0 0.148064D+14 13.170448 30.326078 Vib (Bot) 0.111781D-51 -51.951633 -119.623056 Vib (Bot) 1 0.170188D+01 0.230930 0.531735 Vib (Bot) 2 0.721131D+00 -0.141986 -0.326935 Vib (Bot) 3 0.395581D+00 -0.402765 -0.927400 Vib (Bot) 4 0.334518D+00 -0.475580 -1.095064 Vib (Bot) 5 0.284901D+00 -0.545305 -1.255612 Vib (V=0) 0.497310D+01 0.696627 1.604043 Vib (V=0) 1 0.227381D+01 0.356754 0.821457 Vib (V=0) 2 0.137751D+01 0.139096 0.320280 Vib (V=0) 3 0.113756D+01 0.055975 0.128887 Vib (V=0) 4 0.110158D+01 0.042017 0.096749 Vib (V=0) 5 0.107547D+01 0.031599 0.072760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105736D+06 5.024221 11.568697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005194 -0.000005290 0.000003798 2 6 0.000000266 0.000007855 0.000002636 3 6 0.000001982 -0.000007406 -0.000003721 4 6 -0.000005967 0.000003046 -0.000000481 5 6 -0.000008635 0.000002501 0.000012130 6 6 -0.000002462 0.000004186 -0.000007297 7 1 0.000001785 0.000001073 -0.000004884 8 1 0.000004407 -0.000001912 0.000002408 9 1 -0.000002027 -0.000001647 0.000000234 10 1 0.000000573 0.000001322 -0.000002563 11 1 0.000002358 -0.000004851 -0.000003943 12 1 0.000000008 -0.000001698 0.000003130 13 1 -0.000000022 0.000000567 -0.000001954 14 1 0.000002539 0.000002256 0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012130 RMS 0.000004101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007439 RMS 0.000002244 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 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03562 Eigenvalues --- 0.03939 0.07338 0.07927 0.07929 0.09534 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14634 0.15896 0.24754 0.25234 0.25330 Eigenvalues --- 0.25400 0.26479 0.27524 0.27750 0.28135 Eigenvalues --- 0.34111 0.37319 0.39322 0.42065 0.67511 Eigenvalues --- 0.72975 Angle between quadratic step and forces= 76.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030311 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00000 0.00000 0.00002 0.00002 2.76790 R2 2.53655 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R3 2.05448 0.00000 0.00000 -0.00001 -0.00001 2.05447 R4 2.53655 -0.00001 0.00000 0.00000 0.00000 2.53654 R5 2.05449 0.00000 0.00000 -0.00002 -0.00002 2.05447 R6 2.83802 -0.00001 0.00000 -0.00001 -0.00001 2.83801 R7 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R8 2.91133 0.00000 0.00000 0.00001 0.00001 2.91133 R9 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 R10 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 R11 2.83801 0.00000 0.00000 0.00001 0.00001 2.83801 R12 2.09247 0.00001 0.00000 0.00002 0.00002 2.09249 R13 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 R14 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 A1 2.10502 0.00000 0.00000 -0.00002 -0.00002 2.10500 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13630 0.00000 0.00000 0.00002 0.00002 2.13631 A4 2.10502 0.00000 0.00000 -0.00003 -0.00003 2.10500 A5 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A6 2.13630 0.00000 0.00000 0.00002 0.00002 2.13631 A7 2.12771 0.00000 0.00000 -0.00003 -0.00003 2.12768 A8 2.13626 0.00000 0.00000 -0.00001 -0.00001 2.13625 A9 2.01878 0.00000 0.00000 0.00004 0.00004 2.01882 A10 1.97872 0.00000 0.00000 -0.00010 -0.00010 1.97862 A11 1.88452 0.00000 0.00000 0.00003 0.00003 1.88455 A12 1.92573 0.00000 0.00000 0.00004 0.00004 1.92577 A13 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A14 1.90962 0.00000 0.00000 0.00003 0.00003 1.90965 A15 1.84833 0.00000 0.00000 0.00000 0.00000 1.84832 A16 1.97869 0.00000 0.00000 -0.00008 -0.00008 1.97862 A17 1.90963 0.00000 0.00000 0.00002 0.00002 1.90965 A18 1.91222 0.00000 0.00000 0.00001 0.00001 1.91224 A19 1.92578 0.00000 0.00000 -0.00001 -0.00001 1.92577 A20 1.88450 0.00000 0.00000 0.00005 0.00005 1.88455 A21 1.84830 0.00000 0.00000 0.00002 0.00002 1.84832 A22 2.12773 0.00000 0.00000 -0.00006 -0.00006 2.12768 A23 2.13622 0.00000 0.00000 0.00003 0.00003 2.13625 A24 2.01879 0.00000 0.00000 0.00003 0.00003 2.01882 D1 0.18562 0.00000 0.00000 0.00034 0.00034 0.18596 D2 -2.95355 0.00000 0.00000 0.00037 0.00037 -2.95318 D3 -2.95361 0.00000 0.00000 0.00043 0.00043 -2.95318 D4 0.19041 0.00000 0.00000 0.00045 0.00045 0.19086 D5 0.02739 0.00000 0.00000 -0.00007 -0.00007 0.02732 D6 3.13571 0.00000 0.00000 -0.00012 -0.00012 3.13560 D7 -3.11670 0.00000 0.00000 -0.00015 -0.00015 -3.11686 D8 -0.00838 0.00000 0.00000 -0.00021 -0.00021 -0.00858 D9 0.02742 0.00000 0.00000 -0.00010 -0.00010 0.02732 D10 3.13564 0.00000 0.00000 -0.00004 -0.00004 3.13560 D11 -3.11673 0.00000 0.00000 -0.00012 -0.00012 -3.11686 D12 -0.00851 0.00000 0.00000 -0.00007 -0.00007 -0.00858 D13 -0.40833 0.00000 0.00000 -0.00037 -0.00037 -0.40870 D14 1.71363 0.00000 0.00000 -0.00039 -0.00039 1.71324 D15 -2.55711 0.00000 0.00000 -0.00036 -0.00036 -2.55746 D16 2.76452 0.00000 0.00000 -0.00041 -0.00041 2.76410 D17 -1.39670 0.00000 0.00000 -0.00043 -0.00043 -1.39714 D18 0.61574 0.00000 0.00000 -0.00040 -0.00040 0.61534 D19 0.56923 0.00000 0.00000 0.00059 0.00059 0.56983 D20 2.72690 0.00000 0.00000 0.00053 0.00053 2.72744 D21 -1.53711 0.00000 0.00000 0.00058 0.00058 -1.53653 D22 -1.53715 0.00000 0.00000 0.00061 0.00061 -1.53653 D23 0.62052 0.00000 0.00000 0.00055 0.00055 0.62108 D24 2.63969 0.00000 0.00000 0.00060 0.00060 2.64029 D25 2.72685 0.00000 0.00000 0.00059 0.00059 2.72744 D26 -1.39867 0.00000 0.00000 0.00053 0.00053 -1.39813 D27 0.62050 0.00000 0.00000 0.00057 0.00057 0.62108 D28 -0.40830 0.00000 0.00000 -0.00040 -0.00040 -0.40870 D29 2.76446 0.00000 0.00000 -0.00035 -0.00035 2.76410 D30 -2.55710 0.00000 0.00000 -0.00036 -0.00036 -2.55746 D31 0.61565 0.00000 0.00000 -0.00031 -0.00031 0.61534 D32 1.71364 0.00000 0.00000 -0.00040 -0.00040 1.71324 D33 -1.39679 0.00000 0.00000 -0.00035 -0.00035 -1.39714 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-5.037793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5406 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6086 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9905 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4007 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6088 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9902 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9088 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3985 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6673 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3722 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.975 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3362 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.562 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4132 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9014 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3708 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4136 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5624 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3392 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9739 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9001 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9101 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3965 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6682 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6352 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2261 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2293 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.9095 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5691 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6631 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.5739 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.48 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5708 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6589 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.5756 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4875 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.3958 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.1838 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5114 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3952 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0253 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.2796 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6147 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2401 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0699 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.072 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.5534 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.2434 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2369 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1377 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.5523 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.3938 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3917 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5112 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.2744 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.1846 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C6H8|DZ1814|06-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Cyclo hexadiene_OptFreq_PM6||0,1|C,-2.81733744,0.72755417,0.|C,-2.81754244,2 .18342617,0.160551|C,-1.66735744,2.87466017,0.129057|C,-0.34413644,2.2 0372617,-0.104152|C,-0.34391644,0.70792617,0.264703|C,-1.66695544,0.03 664517,0.031513|H,-3.78165544,0.24707317,-0.145601|H,-3.78200044,2.663 62917,0.306191|H,-1.63420944,3.95538917,0.2396|H,-0.08393844,2.3222561 7,-1.178817|H,0.45536756,0.18975617,-0.299858|H,-1.63353244,-1.0440648 3,-0.079098|H,-0.08369444,0.58946417,1.339383|H,0.45498156,2.72213517, 0.460442||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=7.841e- 010|RMSF=4.101e-006|ZeroPoint=0.1144609|Thermal=0.11984|Dipole=0.29522 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 14:12:05 2017.