Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12520. 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 24-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2cyclohexadienemos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27123 0.72791 0.08047 C 1.27123 -0.72791 -0.08047 C 0.12094 -1.41897 -0.04886 C -1.20214 -0.74771 0.18484 C -1.20214 0.74771 -0.18484 C 0.12094 1.41897 0.04886 H 2.23558 1.20822 0.22647 H 2.23558 -1.20822 -0.22647 H 0.08753 -2.49968 -0.15959 H -2.00168 -1.26634 -0.37886 H -1.46159 0.86566 -1.25972 H 0.08753 2.49968 0.15959 H -2.00168 1.26634 0.37886 H -1.46159 -0.86566 1.25972 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) 1.5019 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5404 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.112 estimate D2E/DX2 ! ! R11 R(5,6) 1.5019 estimate D2E/DX2 ! ! R12 R(5,11) 1.112 estimate D2E/DX2 ! ! R13 R(5,13) 1.1073 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6061 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9921 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4016 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6061 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9921 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4017 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9032 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4022 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6692 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3617 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3377 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.9708 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4225 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.5689 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.8987 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3617 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5689 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4225 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9708 estimate D2E/DX2 ! ! A20 A(6,5,13) 110.3377 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.8987 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9032 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4022 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6691 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6632 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.1987 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.199 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.9392 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.5687 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6537 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5768 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.4917 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.5688 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.6536 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.577 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.4922 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.4448 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.5661 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -98.1338 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.3492 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.2279 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 80.0722 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6857 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 87.9934 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -156.3095 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.3095 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.6303 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.0667 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 87.9935 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -151.3273 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -35.6303 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.4446 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.3492 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -98.1339 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 80.0723 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 146.566 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -35.2278 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 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 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402282222161 -1.375536056790 0.152064501032 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 -2.402265899574 1.375563152214 -0.152062353616 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 -0.228522195647 2.681465889694 -0.092333779734 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 2.271720552734 1.412947649998 0.349302776426 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 2.271705727342 -1.412973375520 -0.349302518736 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 -0.228554110185 -2.681463491773 0.092332147698 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 -4.224650049284 -2.283175185975 0.427958847255 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 -4.224622313528 2.283221402409 -0.427964258744 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 -0.165373841788 4.723705818325 -0.301577485250 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 3.782646775333 2.393017836295 -0.715933954956 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 2.761988334008 -1.635865365573 -2.380529454726 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 -0.165427184394 -4.723704082871 0.301577742940 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 3.782621666538 -2.393059415054 0.715934212645 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 2.762005498062 1.635836385508 2.380529712416 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 132.9125378205 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) = 0.310461921867E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15496 0.17006 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22423 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 1 1 C 1S 0.34927 0.41100 -0.26873 -0.28002 -0.21038 2 1PX 0.12157 -0.01921 -0.11019 0.00447 0.23643 3 1PY 0.04469 0.07122 0.18270 0.17507 -0.24205 4 1PZ -0.01268 -0.00811 -0.00243 -0.02987 0.01011 5 2 C 1S 0.34927 0.41099 0.26875 0.28002 -0.21037 6 1PX 0.12157 -0.01921 0.11019 -0.00447 0.23643 7 1PY -0.04470 -0.07123 0.18270 0.17507 0.24205 8 1PZ 0.01268 0.00811 -0.00243 -0.02987 -0.01011 9 3 C 1S 0.36466 0.07081 0.47016 0.02809 0.36310 10 1PX -0.00566 -0.23046 -0.03381 -0.31085 0.01527 11 1PY -0.12125 -0.02926 -0.00387 -0.01219 0.14836 12 1PZ 0.01142 -0.01591 0.00727 -0.05000 -0.01075 13 4 C 1S 0.37229 -0.39229 0.22977 -0.36238 -0.14250 14 1PX -0.08397 -0.07810 -0.08283 -0.03391 -0.18517 15 1PY -0.05429 0.07260 0.14036 -0.19053 0.16074 16 1PZ -0.02389 0.01455 -0.00011 -0.05629 -0.00515 17 5 C 1S 0.37229 -0.39228 -0.22979 0.36238 -0.14250 18 1PX -0.08397 -0.07810 0.08283 0.03391 -0.18517 19 1PY 0.05429 -0.07261 0.14036 -0.19053 -0.16074 20 1PZ 0.02389 -0.01455 -0.00011 -0.05629 0.00515 21 6 C 1S 0.36466 0.07083 -0.47015 -0.02809 0.36310 22 1PX -0.00565 -0.23046 0.03380 0.31085 0.01527 23 1PY 0.12125 0.02926 -0.00386 -0.01219 -0.14836 24 1PZ -0.01142 0.01591 0.00727 -0.05000 0.01075 25 7 H 1S 0.10391 0.18169 -0.11467 -0.17471 -0.15801 26 8 H 1S 0.10391 0.18168 0.11468 0.17471 -0.15801 27 9 H 1S 0.11482 0.01534 0.21442 0.00145 0.25551 28 10 H 1S 0.13633 -0.19303 0.10724 -0.21095 -0.09707 29 11 H 1S 0.14660 -0.17426 -0.10006 0.20736 -0.08259 30 12 H 1S 0.11482 0.01535 -0.21442 -0.00145 0.25551 31 13 H 1S 0.13633 -0.19302 -0.10725 0.21095 -0.09707 32 14 H 1S 0.14660 -0.17427 0.10005 -0.20736 -0.08259 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 1 1 C 1S 0.04094 -0.20920 0.11565 0.00195 0.03965 2 1PX -0.32149 0.14079 -0.16136 -0.22060 0.29784 3 1PY -0.18845 0.10377 -0.03916 0.33087 0.01679 4 1PZ 0.03529 0.02568 0.15474 -0.04169 -0.04530 5 2 C 1S 0.04094 0.20920 -0.11565 0.00195 -0.03965 6 1PX -0.32149 -0.14079 0.16136 -0.22060 -0.29784 7 1PY 0.18845 0.10377 -0.03916 -0.33087 0.01679 8 1PZ -0.03529 0.02568 0.15474 0.04169 -0.04530 9 3 C 1S 0.03063 -0.20395 0.12606 0.02745 -0.06118 10 1PX -0.01828 -0.12294 -0.03433 0.40122 0.02336 11 1PY 0.34721 -0.17811 0.07053 0.04386 0.46609 12 1PZ -0.03092 0.10278 0.16510 0.07999 -0.03261 13 4 C 1S 0.01649 0.15882 -0.09263 -0.00266 -0.04647 14 1PX 0.23738 0.13170 -0.17401 -0.28011 0.16769 15 1PY 0.14472 -0.01455 -0.13009 0.28189 -0.01810 16 1PZ 0.01270 0.31025 0.38936 0.05214 0.11717 17 5 C 1S 0.01649 -0.15882 0.09263 -0.00266 0.04647 18 1PX 0.23738 -0.13170 0.17401 -0.28011 -0.16769 19 1PY -0.14472 -0.01455 -0.13009 -0.28189 -0.01810 20 1PZ -0.01270 0.31025 0.38936 -0.05214 0.11717 21 6 C 1S 0.03063 0.20395 -0.12606 0.02745 0.06118 22 1PX -0.01828 0.12294 0.03433 0.40122 -0.02335 23 1PY -0.34721 -0.17811 0.07053 -0.04387 0.46609 24 1PZ 0.03092 0.10278 0.16510 -0.07999 -0.03261 25 7 H 1S 0.26170 -0.21542 0.18721 0.03742 -0.18070 26 8 H 1S 0.26170 0.21542 -0.18721 0.03742 0.18070 27 9 H 1S 0.24143 -0.23256 0.10342 0.05360 0.31624 28 10 H 1S 0.16306 0.02859 -0.31706 -0.07129 0.01687 29 11 H 1S 0.06582 -0.29265 -0.17929 0.00803 -0.08667 30 12 H 1S 0.24143 0.23256 -0.10342 0.05361 -0.31624 31 13 H 1S 0.16306 -0.02859 0.31706 -0.07129 -0.01687 32 14 H 1S 0.06582 0.29265 0.17929 0.00803 0.08667 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 1 1 C 1S -0.06571 -0.00488 0.03304 0.01170 -0.01109 2 1PX -0.23782 0.01011 -0.29556 0.02738 0.07483 3 1PY -0.27270 -0.14437 0.01446 0.32686 0.06646 4 1PZ 0.05065 -0.08847 0.02155 -0.06147 0.54124 5 2 C 1S -0.06572 -0.00488 -0.03304 0.01170 0.01109 6 1PX -0.23782 0.01011 0.29556 0.02737 -0.07483 7 1PY 0.27270 0.14437 0.01445 -0.32686 0.06650 8 1PZ -0.05065 0.08847 0.02155 0.06153 0.54123 9 3 C 1S 0.01141 -0.02650 -0.02616 -0.00310 -0.02375 10 1PX 0.09269 -0.09910 -0.36444 -0.05672 -0.03227 11 1PY -0.03119 -0.03997 0.08591 0.30993 0.05763 12 1PZ -0.00202 0.22093 -0.07309 0.00291 0.37218 13 4 C 1S 0.08629 -0.00596 -0.01229 -0.00239 -0.01456 14 1PX -0.30840 -0.02556 0.38987 0.05546 0.04404 15 1PY -0.36759 0.09152 -0.02984 -0.38114 0.04413 16 1PZ -0.04551 0.48272 0.01739 0.11161 -0.15237 17 5 C 1S 0.08629 -0.00596 0.01229 -0.00239 0.01456 18 1PX -0.30840 -0.02556 -0.38987 0.05546 -0.04405 19 1PY 0.36760 -0.09152 -0.02983 0.38115 0.04409 20 1PZ 0.04551 -0.48272 0.01739 -0.11163 -0.15235 21 6 C 1S 0.01141 -0.02650 0.02616 -0.00310 0.02375 22 1PX 0.09269 -0.09910 0.36444 -0.05673 0.03228 23 1PY 0.03119 0.03998 0.08591 -0.30992 0.05767 24 1PZ 0.00201 -0.22093 -0.07309 -0.00287 0.37219 25 7 H 1S 0.22439 0.03009 0.24243 -0.14810 -0.02751 26 8 H 1S 0.22439 0.03009 -0.24243 -0.14809 0.02753 27 9 H 1S -0.01813 -0.07125 0.05370 0.27221 0.00078 28 10 H 1S -0.23867 -0.17575 0.20897 -0.16666 0.10614 29 11 H 1S -0.07137 0.36238 -0.07743 0.06771 0.11892 30 12 H 1S -0.01813 -0.07125 -0.05370 0.27221 -0.00082 31 13 H 1S -0.23867 -0.17575 -0.20897 -0.16667 -0.10612 32 14 H 1S -0.07137 0.36238 0.07743 0.06770 -0.11892 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14677 0.15496 1 1 C 1S -0.00151 0.00103 0.00032 0.04316 -0.01231 2 1PX -0.03037 -0.04215 0.05699 -0.01179 0.11572 3 1PY -0.04749 -0.04452 0.05951 0.20479 -0.01873 4 1PZ -0.41936 -0.41480 0.54850 -0.00413 -0.02016 5 2 C 1S -0.00151 -0.00104 0.00032 -0.04316 -0.01231 6 1PX -0.03037 0.04215 0.05699 0.01179 0.11572 7 1PY 0.04749 -0.04452 -0.05951 0.20479 0.01873 8 1PZ 0.41936 -0.41480 -0.54850 -0.00413 0.02016 9 3 C 1S 0.01015 0.00173 -0.00829 -0.08881 0.18859 10 1PX -0.04702 -0.06790 -0.02725 -0.11956 0.39923 11 1PY 0.04313 0.05690 0.04897 0.16494 -0.15517 12 1PZ 0.50396 0.54965 0.42511 -0.07056 0.04849 13 4 C 1S 0.01285 -0.02400 0.00914 -0.11185 -0.13872 14 1PX 0.01437 0.00086 0.00354 -0.12530 0.41386 15 1PY -0.04028 0.04865 -0.02001 0.57399 -0.12562 16 1PZ -0.16647 -0.01307 -0.00302 0.07676 0.07867 17 5 C 1S 0.01285 0.02400 0.00914 0.11184 -0.13872 18 1PX 0.01437 -0.00086 0.00354 0.12532 0.41386 19 1PY 0.04028 0.04865 0.02001 0.57399 0.12561 20 1PZ 0.16647 -0.01307 0.00302 0.07676 -0.07868 21 6 C 1S 0.01015 -0.00173 -0.00829 0.08881 0.18859 22 1PX -0.04702 0.06791 -0.02725 0.11957 0.39924 23 1PY -0.04313 0.05690 -0.04897 0.16494 0.15516 24 1PZ -0.50396 0.54965 -0.42511 -0.07056 -0.04849 25 7 H 1S -0.01082 0.01363 0.01830 0.07503 0.16273 26 8 H 1S -0.01082 -0.01363 0.01830 -0.07503 0.16273 27 9 H 1S -0.00314 -0.00764 0.00705 -0.15720 -0.00695 28 10 H 1S 0.08602 0.05956 0.04036 -0.08591 -0.14291 29 11 H 1S -0.15993 0.08547 -0.07688 0.01972 -0.06985 30 12 H 1S -0.00314 0.00764 0.00705 0.15720 -0.00696 31 13 H 1S 0.08602 -0.05956 0.04036 0.08591 -0.14291 32 14 H 1S -0.15993 -0.08547 -0.07688 -0.01972 -0.06985 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18073 0.20115 0.21097 0.21258 1 1 C 1S 0.18596 0.15578 0.06299 0.16949 -0.04985 2 1PX 0.05149 -0.11379 0.06036 0.32005 0.29416 3 1PY 0.35282 0.42397 0.02577 -0.10213 0.00511 4 1PZ -0.05435 -0.03676 0.01400 -0.01538 -0.05763 5 2 C 1S -0.18596 -0.15578 -0.06299 0.16949 -0.04984 6 1PX -0.05149 0.11380 -0.06036 0.32005 0.29416 7 1PY 0.35282 0.42397 0.02577 0.10213 -0.00511 8 1PZ -0.05435 -0.03676 0.01400 0.01538 0.05763 9 3 C 1S -0.10622 0.13953 -0.01502 -0.23452 -0.28227 10 1PX -0.18768 0.33419 -0.09111 0.13817 0.07028 11 1PY 0.14792 0.02683 -0.02007 0.30081 -0.07567 12 1PZ -0.00215 0.02530 -0.07174 0.00348 -0.01943 13 4 C 1S 0.25658 -0.10130 0.04420 0.14669 -0.05435 14 1PX -0.26877 0.26725 -0.21451 0.00391 -0.16331 15 1PY -0.24378 -0.10138 -0.07835 0.12507 -0.05895 16 1PZ -0.20714 0.11165 0.38259 -0.21964 0.18880 17 5 C 1S -0.25657 0.10130 -0.04420 0.14669 -0.05435 18 1PX 0.26877 -0.26724 0.21451 0.00391 -0.16331 19 1PY -0.24379 -0.10138 -0.07835 -0.12507 0.05895 20 1PZ -0.20714 0.11165 0.38259 0.21964 -0.18880 21 6 C 1S 0.10622 -0.13953 0.01502 -0.23452 -0.28227 22 1PX 0.18767 -0.33419 0.09111 0.13817 0.07028 23 1PY 0.14792 0.02684 -0.02007 -0.30081 0.07567 24 1PZ -0.00215 0.02530 -0.07174 -0.00348 0.01943 25 7 H 1S 0.08288 -0.04904 0.01336 0.10605 0.29890 26 8 H 1S -0.08288 0.04904 -0.01336 0.10605 0.29889 27 9 H 1S -0.06652 -0.17844 0.02595 -0.10656 0.27639 28 10 H 1S -0.00338 -0.00061 0.37031 -0.27436 0.26537 29 11 H 1S -0.12341 0.10246 0.37281 0.10147 -0.10964 30 12 H 1S 0.06652 0.17844 -0.02595 -0.10656 0.27639 31 13 H 1S 0.00338 0.00061 -0.37031 -0.27436 0.26537 32 14 H 1S 0.12341 -0.10246 -0.37281 0.10147 -0.10964 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22423 0.22950 0.23262 0.23622 1 1 C 1S 0.37810 -0.15443 0.11242 -0.27847 -0.00555 2 1PX 0.07961 -0.01415 -0.09922 0.12319 0.15774 3 1PY -0.13419 0.08539 -0.10611 -0.07897 -0.15172 4 1PZ 0.01053 0.01381 0.01885 -0.00101 0.00740 5 2 C 1S -0.37810 -0.15443 0.11242 0.27847 0.00555 6 1PX -0.07961 -0.01415 -0.09922 -0.12319 -0.15774 7 1PY -0.13419 -0.08539 0.10611 -0.07897 -0.15172 8 1PZ 0.01053 -0.01381 -0.01885 -0.00101 0.00740 9 3 C 1S 0.30310 -0.04372 -0.20078 0.14097 0.21757 10 1PX -0.20361 -0.09289 -0.01830 0.11646 -0.13164 11 1PY -0.04715 -0.24814 -0.23473 0.25061 0.15874 12 1PZ -0.01215 0.06657 0.01294 -0.01622 -0.02863 13 4 C 1S -0.18518 -0.14313 0.24017 -0.19544 0.32706 14 1PX -0.03034 0.02059 0.12235 -0.10538 0.17992 15 1PY 0.01213 0.02762 0.14485 -0.11477 -0.01858 16 1PZ -0.03920 -0.35376 0.05766 -0.02119 0.04395 17 5 C 1S 0.18518 -0.14313 0.24016 0.19544 -0.32706 18 1PX 0.03034 0.02059 0.12235 0.10538 -0.17992 19 1PY 0.01213 -0.02762 -0.14485 -0.11477 -0.01858 20 1PZ -0.03920 0.35376 -0.05766 -0.02119 0.04395 21 6 C 1S -0.30311 -0.04372 -0.20078 -0.14097 -0.21757 22 1PX 0.20361 -0.09289 -0.01830 -0.11646 0.13164 23 1PY -0.04715 0.24814 0.23473 0.25062 0.15874 24 1PZ -0.01215 -0.06657 -0.01294 -0.01622 -0.02863 25 7 H 1S -0.28650 0.13021 -0.20222 0.26095 0.06266 26 8 H 1S 0.28650 0.13021 -0.20222 -0.26095 -0.06266 27 9 H 1S -0.18395 0.25535 0.34763 -0.31010 -0.26489 28 10 H 1S 0.12759 -0.11081 -0.24822 0.22051 -0.27215 29 11 H 1S -0.16669 0.38816 -0.22290 -0.16951 0.26750 30 12 H 1S 0.18395 0.25535 0.34762 0.31010 0.26489 31 13 H 1S -0.12759 -0.11081 -0.24822 -0.22051 0.27215 32 14 H 1S 0.16669 0.38816 -0.22291 0.16951 -0.26749 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06491 -0.30138 2 1PX 0.43906 0.05430 3 1PY 0.15064 0.22835 4 1PZ -0.04799 -0.03595 5 2 C 1S -0.06502 -0.30136 6 1PX -0.43904 0.05446 7 1PY 0.15056 -0.22841 8 1PZ -0.04798 0.03597 9 3 C 1S 0.13319 0.12241 10 1PX -0.07128 -0.26143 11 1PY -0.30252 0.01045 12 1PZ 0.02412 -0.03586 13 4 C 1S -0.09465 0.23942 14 1PX 0.11199 0.07299 15 1PY 0.04857 0.13453 16 1PZ 0.00106 0.04991 17 5 C 1S 0.09474 0.23939 18 1PX -0.11196 0.07302 19 1PY 0.04852 -0.13455 20 1PZ 0.00104 -0.04991 21 6 C 1S -0.13315 0.12246 22 1PX 0.07118 -0.26146 23 1PY -0.30252 -0.01033 24 1PZ 0.02414 0.03585 25 7 H 1S 0.33669 0.32054 26 8 H 1S -0.33658 0.32066 27 9 H 1S 0.15642 -0.08208 28 10 H 1S -0.02003 -0.19594 29 11 H 1S -0.03271 -0.19205 30 12 H 1S -0.15645 -0.08202 31 13 H 1S 0.01995 -0.19595 32 14 H 1S 0.03264 -0.19206 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX -0.06272 1.04217 3 1PY -0.02539 0.03100 0.99237 4 1PZ 0.00589 -0.00723 0.00240 1.02860 5 2 C 1S 0.26152 0.01145 0.47043 -0.05193 1.10378 6 1PX 0.01144 0.08343 0.00187 -0.00491 -0.06272 7 1PY -0.47043 -0.00188 -0.66740 0.10345 0.02539 8 1PZ 0.05193 0.00491 0.10345 0.25521 -0.00589 9 3 C 1S 0.00145 -0.00692 -0.00457 -0.00218 0.32144 10 1PX 0.00210 0.00874 0.01903 -0.00817 -0.42639 11 1PY 0.01014 -0.00912 0.01603 -0.00568 -0.27206 12 1PZ -0.00254 0.01096 -0.00030 -0.00942 -0.00976 13 4 C 1S -0.02508 -0.01515 -0.01627 -0.01731 0.00014 14 1PX 0.02167 0.00153 0.02823 -0.00121 0.00919 15 1PY 0.00858 0.01957 -0.01547 0.03519 0.00282 16 1PZ 0.00872 0.00559 0.00469 -0.00231 -0.00258 17 5 C 1S 0.00014 -0.01143 -0.00315 0.00680 -0.02508 18 1PX 0.00919 0.02709 -0.01493 -0.01046 0.02167 19 1PY -0.00282 0.01784 0.00774 0.00040 -0.00858 20 1PZ 0.00258 -0.00972 -0.00804 -0.06767 -0.00872 21 6 C 1S 0.32144 0.44509 -0.25149 -0.00876 0.00145 22 1PX -0.42638 -0.40253 0.33517 0.09375 0.00210 23 1PY 0.27206 0.33575 -0.06077 0.08028 -0.01014 24 1PZ 0.00976 0.09522 0.07994 0.93344 0.00254 25 7 H 1S 0.57198 -0.70721 -0.35422 0.10617 -0.01845 26 8 H 1S -0.01845 -0.00236 -0.02391 -0.00362 0.57198 27 9 H 1S 0.04853 0.00219 0.07672 -0.01204 -0.01903 28 10 H 1S 0.00739 0.00416 0.00365 0.00823 0.03141 29 11 H 1S 0.01124 0.02342 0.00253 0.10670 0.00326 30 12 H 1S -0.01903 -0.01911 0.00718 0.00103 0.04853 31 13 H 1S 0.03141 0.02962 -0.02997 -0.06735 0.00739 32 14 H 1S 0.00326 0.00082 0.00249 0.00505 0.01124 6 7 8 9 10 6 1PX 1.04217 7 1PY -0.03100 0.99237 8 1PZ 0.00723 0.00240 1.02860 9 3 C 1S 0.44509 0.25149 0.00876 1.11357 10 1PX -0.40254 -0.33516 -0.09375 0.01198 0.97398 11 1PY -0.33574 -0.06076 0.08029 0.06106 0.00704 12 1PZ -0.09522 0.07995 0.93344 -0.00692 0.00202 13 4 C 1S -0.01143 0.00315 -0.00680 0.23048 0.37054 14 1PX 0.02709 0.01493 0.01046 -0.43374 -0.53484 15 1PY -0.01784 0.00774 0.00040 0.19616 0.29324 16 1PZ 0.00972 -0.00804 -0.06767 -0.08581 -0.13172 17 5 C 1S -0.01515 0.01627 0.01731 0.00131 0.00096 18 1PX 0.00153 -0.02823 0.00121 0.00705 0.01102 19 1PY -0.01957 -0.01547 0.03519 -0.00397 -0.01418 20 1PZ -0.00559 0.00469 -0.00231 0.00650 0.00096 21 6 C 1S -0.00692 0.00457 0.00218 -0.02368 -0.00799 22 1PX 0.00874 -0.01903 0.00817 -0.00799 -0.01988 23 1PY 0.00912 0.01603 -0.00568 -0.01735 -0.00260 24 1PZ -0.01096 -0.00030 -0.00942 -0.00535 0.04140 25 7 H 1S -0.00236 0.02391 0.00362 0.03725 -0.04271 26 8 H 1S -0.70721 0.35423 -0.10617 -0.01908 0.01106 27 9 H 1S -0.01911 -0.00718 -0.00103 0.57190 0.02406 28 10 H 1S 0.02962 0.02997 0.06735 -0.00634 0.00296 29 11 H 1S 0.00082 -0.00249 -0.00505 0.00297 0.00931 30 12 H 1S 0.00219 -0.07672 0.01204 0.00971 0.00354 31 13 H 1S 0.00416 -0.00365 -0.00823 0.03497 0.04243 32 14 H 1S 0.02342 -0.00253 -0.10670 0.00148 -0.00434 11 12 13 14 15 11 1PY 1.05069 12 1PZ -0.00397 0.99191 13 4 C 1S -0.21337 0.06818 1.08233 14 1PX 0.32555 -0.11353 0.04216 1.03799 15 1PY -0.06880 0.04178 0.01953 0.03332 1.00232 16 1PZ 0.07630 0.12737 0.01427 -0.01906 -0.02138 17 5 C 1S 0.00603 -0.00307 0.20056 -0.02611 -0.42687 18 1PX 0.00877 0.01315 -0.02610 0.08721 0.02199 19 1PY 0.01575 -0.01473 0.42687 -0.02200 -0.69712 20 1PZ 0.00453 0.02138 0.10630 -0.00199 -0.19390 21 6 C 1S 0.01735 0.00535 0.00131 0.00705 0.00397 22 1PX 0.00260 -0.04140 0.00096 0.01102 0.01418 23 1PY 0.00855 -0.02045 -0.00603 -0.00877 0.01575 24 1PZ -0.02045 -0.25070 0.00307 -0.01315 -0.01473 25 7 H 1S -0.02851 -0.02039 0.00954 -0.00576 -0.00296 26 8 H 1S 0.01484 0.00121 0.04463 -0.07567 0.03386 27 9 H 1S 0.79457 -0.08128 -0.02163 0.02835 -0.01004 28 10 H 1S 0.00274 -0.02992 0.51047 0.59311 0.38481 29 11 H 1S -0.00551 -0.02857 0.00096 -0.00279 0.00219 30 12 H 1S -0.00514 -0.00416 0.03094 -0.00192 -0.05987 31 13 H 1S -0.02381 0.02770 -0.00992 0.00838 0.00795 32 14 H 1S 0.00590 0.04354 0.49999 0.17949 0.06956 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S -0.10630 1.08233 18 1PX 0.00199 0.04216 1.03799 19 1PY -0.19390 -0.01953 -0.03332 1.00232 20 1PZ 0.01863 -0.01427 0.01906 -0.02138 1.13444 21 6 C 1S -0.00650 0.23048 -0.43374 -0.19616 0.08581 22 1PX -0.00096 0.37054 -0.53484 -0.29324 0.13172 23 1PY 0.00453 0.21337 -0.32554 -0.06879 0.07630 24 1PZ 0.02138 -0.06818 0.11353 0.04177 0.12737 25 7 H 1S -0.00206 0.04463 -0.07567 -0.03386 0.01461 26 8 H 1S -0.01461 0.00954 -0.00576 0.00296 0.00206 27 9 H 1S 0.01049 0.03094 -0.00191 0.05987 0.01302 28 10 H 1S -0.45477 -0.00992 0.00838 -0.00795 0.00166 29 11 H 1S 0.01223 0.49999 0.17949 -0.06956 -0.81977 30 12 H 1S -0.01302 -0.02163 0.02835 0.01004 -0.01049 31 13 H 1S -0.00166 0.51047 0.59310 -0.38482 0.45477 32 14 H 1S 0.81977 0.00096 -0.00279 -0.00219 -0.01223 21 22 23 24 25 21 6 C 1S 1.11357 22 1PX 0.01198 0.97398 23 1PY -0.06106 -0.00704 1.05069 24 1PZ 0.00692 -0.00202 -0.00397 0.99191 25 7 H 1S -0.01908 0.01106 -0.01484 -0.00121 0.85855 26 8 H 1S 0.03725 -0.04271 0.02851 0.02039 -0.01067 27 9 H 1S 0.00971 0.00354 0.00514 0.00416 -0.01297 28 10 H 1S 0.03497 0.04243 0.02381 -0.02770 0.00615 29 11 H 1S 0.00148 -0.00434 -0.00590 -0.04354 -0.00184 30 12 H 1S 0.57190 0.02405 -0.79457 0.08128 -0.01485 31 13 H 1S -0.00634 0.00296 -0.00274 0.02992 -0.00877 32 14 H 1S 0.00297 0.00931 0.00551 0.02857 0.00480 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S -0.01485 0.86605 28 10 H 1S -0.00877 -0.01093 0.86505 29 11 H 1S 0.00480 0.00135 -0.02182 0.85621 30 12 H 1S -0.01297 0.01146 -0.01049 0.01379 0.86605 31 13 H 1S 0.00615 -0.01049 0.01480 0.02224 -0.01093 32 14 H 1S -0.00184 0.01379 0.02224 0.06242 0.00135 31 32 31 13 H 1S 0.86505 32 14 H 1S -0.02182 0.85621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04217 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02860 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 1.04217 7 1PY 0.00000 0.99237 8 1PZ 0.00000 0.00000 1.02860 9 3 C 1S 0.00000 0.00000 0.00000 1.11357 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97398 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 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0.00000 1.08233 14 1PX 0.00000 0.00000 0.00000 1.03799 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00232 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 1.13444 17 5 C 1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.03799 19 1PY 0.00000 0.00000 0.00000 1.00232 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13444 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 1.11357 22 1PX 0.00000 0.97398 23 1PY 0.00000 0.00000 1.05069 24 1PZ 0.00000 0.00000 0.00000 0.99191 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 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 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.86505 29 11 H 1S 0.00000 0.00000 0.00000 0.85621 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 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 0.86505 32 14 H 1S 0.00000 0.85621 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04217 3 1PY 0.99237 4 1PZ 1.02860 5 2 C 1S 1.10378 6 1PX 1.04217 7 1PY 0.99237 8 1PZ 1.02860 9 3 C 1S 1.11357 10 1PX 0.97398 11 1PY 1.05069 12 1PZ 0.99191 13 4 C 1S 1.08233 14 1PX 1.03799 15 1PY 1.00232 16 1PZ 1.13444 17 5 C 1S 1.08233 18 1PX 1.03799 19 1PY 1.00232 20 1PZ 1.13444 21 6 C 1S 1.11357 22 1PX 0.97398 23 1PY 1.05069 24 1PZ 0.99191 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.86505 29 11 H 1S 0.85621 30 12 H 1S 0.86605 31 13 H 1S 0.86505 32 14 H 1S 0.85621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130148 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 0.858552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865050 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 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 0.865050 0.000000 14 H 0.000000 0.856209 Mulliken charges: 1 1 C -0.166910 2 C -0.166910 3 C -0.130148 4 C -0.257079 5 C -0.257079 6 C -0.130148 7 H 0.141448 8 H 0.141448 9 H 0.133948 10 H 0.134950 11 H 0.143791 12 H 0.133948 13 H 0.134950 14 H 0.143791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025461 3 C 0.003800 4 C 0.021661 5 C 0.021662 6 C 0.003800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329125378205D+02 E-N=-2.262894366107D+02 KE=-1.967734254227D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075179 -1.083095 2 O -0.950934 -0.960665 3 O -0.947127 -0.948065 4 O -0.796331 -0.790578 5 O -0.758336 -0.750699 6 O -0.632443 -0.618349 7 O -0.606717 -0.625545 8 O -0.556727 -0.567557 9 O -0.531722 -0.461634 10 O -0.512104 -0.499107 11 O -0.486521 -0.475865 12 O -0.464966 -0.475961 13 O -0.429310 -0.414617 14 O -0.413619 -0.410165 15 O -0.411964 -0.412552 16 O -0.324101 -0.344217 17 V 0.021339 -0.265262 18 V 0.079941 -0.225135 19 V 0.146770 -0.177282 20 V 0.154959 -0.185528 21 V 0.170062 -0.184989 22 V 0.180730 -0.164223 23 V 0.201152 -0.229346 24 V 0.210967 -0.180666 25 V 0.212582 -0.222987 26 V 0.221167 -0.228026 27 V 0.224230 -0.209703 28 V 0.229500 -0.228405 29 V 0.232621 -0.218936 30 V 0.236219 -0.211647 31 V 0.241558 -0.159646 32 V 0.241752 -0.195368 Total kinetic energy from orbitals=-1.967734254227D+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 -0.000006450 0.000025533 -0.000001560 2 6 -0.000006653 -0.000025574 0.000001155 3 6 -0.000033749 0.000012265 0.000011254 4 6 0.000065407 -0.000100896 0.000006774 5 6 0.000066078 0.000100947 -0.000006698 6 6 -0.000034812 -0.000012210 -0.000010944 7 1 -0.000005391 -0.000003072 0.000001389 8 1 -0.000005231 0.000002918 -0.000001210 9 1 0.000001888 0.000011838 -0.000001479 10 1 -0.000015080 -0.000008621 -0.000015166 11 1 -0.000006513 0.000000010 -0.000021911 12 1 0.000001940 -0.000011896 0.000001345 13 1 -0.000014908 0.000008666 0.000015151 14 1 -0.000006525 0.000000092 0.000021902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100947 RMS 0.000029225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088940 RMS 0.000015128 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05424 Eigenvalues --- 0.05795 0.09483 0.09546 0.09665 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21196 0.21999 0.27781 0.31012 0.31641 Eigenvalues --- 0.32387 0.32387 0.32893 0.32893 0.35139 Eigenvalues --- 0.35139 0.35176 0.35176 0.35489 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-5.75021160D-08 EMin= 5.34180956D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008209 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 2.76786 0.00002 0.00000 0.00005 0.00005 2.76791 R2 2.53655 -0.00001 0.00000 -0.00002 -0.00002 2.53653 R3 2.05450 -0.00001 0.00000 -0.00002 -0.00002 2.05448 R4 2.53655 -0.00001 0.00000 -0.00002 -0.00002 2.53653 R5 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05448 R6 2.83820 -0.00005 0.00000 -0.00015 -0.00015 2.83805 R7 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R8 2.91099 0.00009 0.00000 0.00032 0.00032 2.91131 R9 2.09241 0.00002 0.00000 0.00007 0.00007 2.09248 R10 2.10141 0.00002 0.00000 0.00007 0.00007 2.10148 R11 2.83820 -0.00005 0.00000 -0.00015 -0.00015 2.83805 R12 2.10141 0.00002 0.00000 0.00007 0.00007 2.10148 R13 2.09241 0.00002 0.00000 0.00007 0.00007 2.09248 R14 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 A1 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04188 A3 2.13631 0.00000 0.00000 -0.00001 -0.00001 2.13630 A4 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A5 2.04190 0.00000 0.00000 -0.00001 -0.00001 2.04188 A6 2.13631 0.00000 0.00000 -0.00001 -0.00001 2.13630 A7 2.12761 0.00000 0.00000 0.00000 0.00000 2.12761 A8 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 1.97854 0.00000 0.00000 0.00001 0.00001 1.97854 A11 1.92576 0.00000 0.00000 -0.00001 -0.00001 1.92574 A12 1.88445 0.00000 0.00000 0.00003 0.00003 1.88447 A13 1.90978 0.00000 0.00000 -0.00003 -0.00003 1.90975 A14 1.91234 0.00000 0.00000 -0.00001 -0.00001 1.91232 A15 1.84828 0.00000 0.00000 0.00002 0.00002 1.84830 A16 1.97853 0.00000 0.00000 0.00001 0.00001 1.97854 A17 1.91234 0.00000 0.00000 -0.00001 -0.00001 1.91232 A18 1.90978 0.00000 0.00000 -0.00003 -0.00003 1.90975 A19 1.88445 0.00000 0.00000 0.00003 0.00003 1.88447 A20 1.92576 0.00000 0.00000 -0.00001 -0.00001 1.92574 A21 1.84828 0.00000 0.00000 0.00002 0.00002 1.84830 A22 2.12761 0.00000 0.00000 0.00000 0.00000 2.12761 A23 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A24 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 D1 -0.18611 0.00000 0.00000 0.00001 0.00001 -0.18609 D2 2.95307 0.00000 0.00000 -0.00006 -0.00006 2.95302 D3 2.95308 0.00000 0.00000 -0.00006 -0.00006 2.95302 D4 -0.19092 -0.00001 0.00000 -0.00013 -0.00013 -0.19106 D5 -0.02738 0.00000 0.00000 0.00001 0.00001 -0.02737 D6 -3.13555 0.00000 0.00000 -0.00012 -0.00012 -3.13566 D7 3.11675 0.00000 0.00000 0.00009 0.00009 3.11684 D8 0.00858 0.00000 0.00000 -0.00003 -0.00003 0.00855 D9 -0.02738 0.00000 0.00000 0.00001 0.00001 -0.02737 D10 -3.13555 0.00000 0.00000 -0.00012 -0.00012 -3.13566 D11 3.11676 0.00000 0.00000 0.00009 0.00009 3.11684 D12 0.00859 0.00000 0.00000 -0.00004 -0.00004 0.00855 D13 0.40919 0.00000 0.00000 -0.00011 -0.00011 0.40908 D14 2.55806 0.00000 0.00000 -0.00015 -0.00015 2.55791 D15 -1.71276 0.00000 0.00000 -0.00012 -0.00012 -1.71287 D16 -2.76372 0.00000 0.00000 0.00001 0.00001 -2.76371 D17 -0.61484 0.00000 0.00000 -0.00003 -0.00003 -0.61487 D18 1.39752 0.00000 0.00000 0.00000 0.00000 1.39753 D19 -0.57047 0.00000 0.00000 0.00012 0.00012 -0.57035 D20 1.53578 0.00000 0.00000 0.00015 0.00015 1.53593 D21 -2.72812 0.00000 0.00000 0.00016 0.00016 -2.72796 D22 -2.72811 0.00000 0.00000 0.00015 0.00015 -2.72796 D23 -0.62187 0.00000 0.00000 0.00018 0.00018 -0.62168 D24 1.39743 0.00000 0.00000 0.00019 0.00019 1.39761 D25 1.53578 0.00000 0.00000 0.00015 0.00015 1.53593 D26 -2.64116 0.00000 0.00000 0.00018 0.00018 -2.64098 D27 -0.62187 0.00000 0.00000 0.00018 0.00018 -0.62168 D28 0.40919 0.00000 0.00000 -0.00011 -0.00011 0.40908 D29 -2.76371 0.00000 0.00000 0.00001 0.00001 -2.76371 D30 -1.71276 0.00000 0.00000 -0.00011 -0.00011 -1.71287 D31 1.39753 0.00000 0.00000 0.00000 0.00000 1.39753 D32 2.55806 0.00000 0.00000 -0.00015 -0.00015 2.55791 D33 -0.61484 0.00000 0.00000 -0.00003 -0.00003 -0.61487 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.875096D-08 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) 1.5019 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5404 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.112 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.112 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6061 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6061 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9921 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9032 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6692 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3617 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3377 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9708 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4225 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5689 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8987 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3617 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5689 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4225 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9708 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3377 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8987 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9032 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4022 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6691 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6632 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.1987 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.199 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9392 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5687 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5768 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6536 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.577 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4922 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4448 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5661 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1338 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3492 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2279 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0722 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6857 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 87.9934 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3095 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3095 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6303 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0667 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 87.9935 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3273 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6303 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4446 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3492 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1339 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0723 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.566 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 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 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H8|TK1414|24-Nov-2016|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,1.271229,0.727909,0.080469|C,1.27122 8,-0.72791,-0.080468|C,0.120936,-1.41897,-0.048861|C,-1.202139,-0.7477 06,0.184843|C,-1.202139,0.747707,-0.184843|C,0.120938,1.41897,0.04886| H,2.235582,1.208216,0.226466|H,2.23558,-1.208217,-0.226469|H,0.087525, -2.499677,-0.159588|H,-2.001684,-1.266341,-0.378856|H,-1.461586,0.8656 55,-1.259722|H,0.087527,2.499677,0.159588|H,-2.001684,1.266342,0.37885 6|H,-1.461586,-0.865655,1.259722||Version=EM64W-G09RevD.01|State=1-A|H F=0.0310462|RMSD=4.626e-009|RMSF=2.922e-005|Dipole=-0.2950283,0.,-0.00 00009|PG=C01 [X(C6H8)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:20:54 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2cyclohexadienemos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.271229,0.727909,0.080469 C,0,1.271228,-0.72791,-0.080468 C,0,0.120936,-1.41897,-0.048861 C,0,-1.202139,-0.747706,0.184843 C,0,-1.202139,0.747707,-0.184843 C,0,0.120938,1.41897,0.04886 H,0,2.235582,1.208216,0.226466 H,0,2.23558,-1.208217,-0.226469 H,0,0.087525,-2.499677,-0.159588 H,0,-2.001684,-1.266341,-0.378856 H,0,-1.461586,0.865655,-1.259722 H,0,0.087527,2.499677,0.159588 H,0,-2.001684,1.266342,0.378856 H,0,-1.461586,-0.865655,1.259722 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) 1.5019 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.112 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5019 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6061 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9921 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6061 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9921 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4017 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9032 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4022 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6692 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3617 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3377 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9708 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4225 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5689 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8987 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3617 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5689 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4225 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9708 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3377 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8987 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9032 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4022 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6691 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.199 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9392 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5687 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5768 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6536 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.577 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4922 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4448 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.5661 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1338 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3492 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2279 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0722 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6857 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 87.9934 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.3095 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.3095 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6303 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0667 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 87.9935 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.3273 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6303 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4446 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3492 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.1339 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0723 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.566 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 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 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402282222161 -1.375536056790 0.152064501032 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 -2.402265899574 1.375563152214 -0.152062353616 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 -0.228522195647 2.681465889694 -0.092333779734 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 2.271720552734 1.412947649998 0.349302776426 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 2.271705727342 -1.412973375520 -0.349302518736 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 -0.228554110185 -2.681463491773 0.092332147698 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 -4.224650049284 -2.283175185975 0.427958847255 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 -4.224622313528 2.283221402409 -0.427964258744 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 -0.165373841788 4.723705818325 -0.301577485250 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 3.782646775333 2.393017836295 -0.715933954956 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 2.761988334008 -1.635865365573 -2.380529454726 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 -0.165427184394 -4.723704082871 0.301577742940 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 3.782621666538 -2.393059415054 0.715934212645 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 2.762005498062 1.635836385508 2.380529712416 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 132.9125378205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2cyclohexadienemos.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) = 0.310461921861E-01 A.U. after 2 cycles NFock= 1 Conv=0.66D-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=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15496 0.17006 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22423 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 1 1 C 1S 0.34927 0.41100 -0.26873 -0.28002 -0.21038 2 1PX 0.12157 -0.01921 -0.11019 0.00447 0.23643 3 1PY 0.04469 0.07122 0.18270 0.17507 -0.24205 4 1PZ -0.01268 -0.00811 -0.00243 -0.02987 0.01011 5 2 C 1S 0.34927 0.41099 0.26875 0.28002 -0.21037 6 1PX 0.12157 -0.01921 0.11019 -0.00447 0.23643 7 1PY -0.04470 -0.07123 0.18270 0.17507 0.24205 8 1PZ 0.01268 0.00811 -0.00243 -0.02987 -0.01011 9 3 C 1S 0.36466 0.07081 0.47016 0.02809 0.36310 10 1PX -0.00566 -0.23046 -0.03381 -0.31085 0.01527 11 1PY -0.12125 -0.02926 -0.00387 -0.01219 0.14836 12 1PZ 0.01142 -0.01591 0.00727 -0.05000 -0.01075 13 4 C 1S 0.37229 -0.39229 0.22977 -0.36238 -0.14250 14 1PX -0.08397 -0.07810 -0.08283 -0.03391 -0.18517 15 1PY -0.05429 0.07260 0.14036 -0.19053 0.16074 16 1PZ -0.02389 0.01455 -0.00011 -0.05629 -0.00515 17 5 C 1S 0.37229 -0.39228 -0.22979 0.36238 -0.14250 18 1PX -0.08397 -0.07810 0.08283 0.03391 -0.18517 19 1PY 0.05429 -0.07261 0.14036 -0.19053 -0.16074 20 1PZ 0.02389 -0.01455 -0.00011 -0.05629 0.00515 21 6 C 1S 0.36466 0.07083 -0.47015 -0.02809 0.36310 22 1PX -0.00565 -0.23046 0.03380 0.31085 0.01527 23 1PY 0.12125 0.02926 -0.00386 -0.01219 -0.14836 24 1PZ -0.01142 0.01591 0.00727 -0.05000 0.01075 25 7 H 1S 0.10391 0.18169 -0.11467 -0.17471 -0.15801 26 8 H 1S 0.10391 0.18168 0.11468 0.17471 -0.15801 27 9 H 1S 0.11482 0.01534 0.21442 0.00145 0.25551 28 10 H 1S 0.13633 -0.19303 0.10724 -0.21095 -0.09707 29 11 H 1S 0.14660 -0.17426 -0.10006 0.20736 -0.08259 30 12 H 1S 0.11482 0.01535 -0.21442 -0.00145 0.25551 31 13 H 1S 0.13633 -0.19302 -0.10725 0.21095 -0.09707 32 14 H 1S 0.14660 -0.17427 0.10005 -0.20736 -0.08259 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 1 1 C 1S 0.04094 -0.20920 0.11565 0.00195 0.03965 2 1PX -0.32149 0.14079 -0.16136 -0.22060 0.29784 3 1PY -0.18845 0.10377 -0.03916 0.33087 0.01679 4 1PZ 0.03529 0.02568 0.15474 -0.04169 -0.04530 5 2 C 1S 0.04094 0.20920 -0.11565 0.00195 -0.03965 6 1PX -0.32149 -0.14079 0.16136 -0.22060 -0.29784 7 1PY 0.18845 0.10377 -0.03916 -0.33087 0.01679 8 1PZ -0.03529 0.02568 0.15474 0.04169 -0.04530 9 3 C 1S 0.03063 -0.20395 0.12606 0.02745 -0.06118 10 1PX -0.01828 -0.12294 -0.03433 0.40122 0.02336 11 1PY 0.34721 -0.17811 0.07053 0.04386 0.46609 12 1PZ -0.03092 0.10278 0.16510 0.07999 -0.03261 13 4 C 1S 0.01649 0.15882 -0.09263 -0.00266 -0.04647 14 1PX 0.23738 0.13170 -0.17401 -0.28011 0.16769 15 1PY 0.14472 -0.01455 -0.13009 0.28189 -0.01810 16 1PZ 0.01270 0.31025 0.38936 0.05214 0.11717 17 5 C 1S 0.01649 -0.15882 0.09263 -0.00266 0.04647 18 1PX 0.23738 -0.13170 0.17401 -0.28011 -0.16769 19 1PY -0.14472 -0.01455 -0.13009 -0.28189 -0.01810 20 1PZ -0.01270 0.31025 0.38936 -0.05214 0.11717 21 6 C 1S 0.03063 0.20395 -0.12606 0.02745 0.06118 22 1PX -0.01828 0.12294 0.03433 0.40122 -0.02335 23 1PY -0.34721 -0.17811 0.07053 -0.04387 0.46609 24 1PZ 0.03092 0.10278 0.16510 -0.07999 -0.03261 25 7 H 1S 0.26170 -0.21542 0.18721 0.03742 -0.18070 26 8 H 1S 0.26170 0.21542 -0.18721 0.03742 0.18070 27 9 H 1S 0.24143 -0.23256 0.10342 0.05360 0.31624 28 10 H 1S 0.16306 0.02859 -0.31706 -0.07129 0.01687 29 11 H 1S 0.06582 -0.29265 -0.17929 0.00803 -0.08667 30 12 H 1S 0.24143 0.23256 -0.10342 0.05361 -0.31624 31 13 H 1S 0.16306 -0.02859 0.31706 -0.07129 -0.01687 32 14 H 1S 0.06582 0.29265 0.17929 0.00803 0.08667 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 1 1 C 1S -0.06571 -0.00488 0.03304 0.01170 -0.01109 2 1PX -0.23782 0.01011 -0.29556 0.02738 0.07483 3 1PY -0.27270 -0.14437 0.01446 0.32686 0.06646 4 1PZ 0.05065 -0.08847 0.02155 -0.06147 0.54124 5 2 C 1S -0.06572 -0.00488 -0.03304 0.01170 0.01109 6 1PX -0.23782 0.01011 0.29556 0.02737 -0.07483 7 1PY 0.27270 0.14437 0.01445 -0.32686 0.06650 8 1PZ -0.05065 0.08847 0.02155 0.06153 0.54123 9 3 C 1S 0.01141 -0.02650 -0.02616 -0.00310 -0.02375 10 1PX 0.09269 -0.09910 -0.36444 -0.05672 -0.03227 11 1PY -0.03119 -0.03997 0.08591 0.30993 0.05763 12 1PZ -0.00202 0.22093 -0.07309 0.00291 0.37218 13 4 C 1S 0.08629 -0.00596 -0.01229 -0.00239 -0.01456 14 1PX -0.30840 -0.02556 0.38987 0.05546 0.04404 15 1PY -0.36759 0.09152 -0.02984 -0.38114 0.04413 16 1PZ -0.04551 0.48272 0.01739 0.11161 -0.15237 17 5 C 1S 0.08629 -0.00596 0.01229 -0.00239 0.01456 18 1PX -0.30840 -0.02556 -0.38987 0.05546 -0.04405 19 1PY 0.36760 -0.09152 -0.02983 0.38115 0.04409 20 1PZ 0.04551 -0.48272 0.01739 -0.11163 -0.15235 21 6 C 1S 0.01141 -0.02650 0.02616 -0.00310 0.02375 22 1PX 0.09269 -0.09910 0.36444 -0.05673 0.03228 23 1PY 0.03119 0.03998 0.08591 -0.30992 0.05767 24 1PZ 0.00201 -0.22093 -0.07309 -0.00287 0.37219 25 7 H 1S 0.22439 0.03009 0.24243 -0.14810 -0.02751 26 8 H 1S 0.22439 0.03009 -0.24243 -0.14809 0.02753 27 9 H 1S -0.01813 -0.07125 0.05370 0.27221 0.00078 28 10 H 1S -0.23867 -0.17575 0.20897 -0.16666 0.10614 29 11 H 1S -0.07137 0.36238 -0.07743 0.06771 0.11892 30 12 H 1S -0.01813 -0.07125 -0.05370 0.27221 -0.00082 31 13 H 1S -0.23867 -0.17575 -0.20897 -0.16667 -0.10612 32 14 H 1S -0.07137 0.36238 0.07743 0.06770 -0.11892 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14677 0.15496 1 1 C 1S -0.00151 0.00103 0.00032 0.04316 -0.01231 2 1PX -0.03037 -0.04215 0.05699 -0.01179 0.11572 3 1PY -0.04749 -0.04452 0.05951 0.20479 -0.01873 4 1PZ -0.41936 -0.41480 0.54850 -0.00413 -0.02016 5 2 C 1S -0.00151 -0.00104 0.00032 -0.04316 -0.01231 6 1PX -0.03037 0.04215 0.05699 0.01179 0.11572 7 1PY 0.04749 -0.04452 -0.05951 0.20479 0.01873 8 1PZ 0.41936 -0.41480 -0.54850 -0.00413 0.02016 9 3 C 1S 0.01015 0.00173 -0.00829 -0.08881 0.18859 10 1PX -0.04702 -0.06790 -0.02725 -0.11956 0.39923 11 1PY 0.04313 0.05690 0.04897 0.16494 -0.15517 12 1PZ 0.50396 0.54965 0.42511 -0.07056 0.04849 13 4 C 1S 0.01285 -0.02400 0.00914 -0.11185 -0.13872 14 1PX 0.01437 0.00086 0.00354 -0.12530 0.41386 15 1PY -0.04028 0.04865 -0.02001 0.57399 -0.12562 16 1PZ -0.16647 -0.01307 -0.00302 0.07676 0.07867 17 5 C 1S 0.01285 0.02400 0.00914 0.11184 -0.13872 18 1PX 0.01437 -0.00086 0.00354 0.12532 0.41386 19 1PY 0.04028 0.04865 0.02001 0.57399 0.12561 20 1PZ 0.16647 -0.01307 0.00302 0.07676 -0.07868 21 6 C 1S 0.01015 -0.00173 -0.00829 0.08881 0.18859 22 1PX -0.04702 0.06791 -0.02725 0.11957 0.39924 23 1PY -0.04313 0.05690 -0.04897 0.16494 0.15516 24 1PZ -0.50396 0.54965 -0.42511 -0.07056 -0.04849 25 7 H 1S -0.01082 0.01363 0.01830 0.07503 0.16273 26 8 H 1S -0.01082 -0.01363 0.01830 -0.07503 0.16273 27 9 H 1S -0.00314 -0.00764 0.00705 -0.15720 -0.00695 28 10 H 1S 0.08602 0.05956 0.04036 -0.08591 -0.14291 29 11 H 1S -0.15993 0.08547 -0.07688 0.01972 -0.06985 30 12 H 1S -0.00314 0.00764 0.00705 0.15720 -0.00696 31 13 H 1S 0.08602 -0.05956 0.04036 0.08591 -0.14291 32 14 H 1S -0.15993 -0.08547 -0.07688 -0.01972 -0.06985 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18073 0.20115 0.21097 0.21258 1 1 C 1S 0.18596 0.15578 0.06299 0.16949 -0.04985 2 1PX 0.05149 -0.11379 0.06036 0.32005 0.29416 3 1PY 0.35282 0.42397 0.02577 -0.10213 0.00511 4 1PZ -0.05435 -0.03676 0.01400 -0.01538 -0.05763 5 2 C 1S -0.18596 -0.15578 -0.06299 0.16949 -0.04984 6 1PX -0.05149 0.11380 -0.06036 0.32005 0.29416 7 1PY 0.35282 0.42397 0.02577 0.10213 -0.00511 8 1PZ -0.05435 -0.03676 0.01400 0.01538 0.05763 9 3 C 1S -0.10622 0.13953 -0.01502 -0.23452 -0.28227 10 1PX -0.18768 0.33419 -0.09111 0.13817 0.07028 11 1PY 0.14792 0.02683 -0.02007 0.30081 -0.07567 12 1PZ -0.00215 0.02530 -0.07174 0.00348 -0.01943 13 4 C 1S 0.25658 -0.10130 0.04420 0.14669 -0.05435 14 1PX -0.26877 0.26725 -0.21451 0.00391 -0.16331 15 1PY -0.24378 -0.10138 -0.07835 0.12507 -0.05895 16 1PZ -0.20714 0.11165 0.38259 -0.21964 0.18880 17 5 C 1S -0.25657 0.10130 -0.04420 0.14669 -0.05435 18 1PX 0.26877 -0.26724 0.21451 0.00391 -0.16331 19 1PY -0.24379 -0.10138 -0.07835 -0.12507 0.05895 20 1PZ -0.20714 0.11165 0.38259 0.21964 -0.18880 21 6 C 1S 0.10622 -0.13953 0.01502 -0.23452 -0.28227 22 1PX 0.18767 -0.33419 0.09111 0.13817 0.07028 23 1PY 0.14792 0.02684 -0.02007 -0.30081 0.07567 24 1PZ -0.00215 0.02530 -0.07174 -0.00348 0.01943 25 7 H 1S 0.08288 -0.04904 0.01336 0.10605 0.29890 26 8 H 1S -0.08288 0.04904 -0.01336 0.10605 0.29889 27 9 H 1S -0.06652 -0.17844 0.02595 -0.10656 0.27639 28 10 H 1S -0.00338 -0.00061 0.37031 -0.27436 0.26537 29 11 H 1S -0.12341 0.10246 0.37281 0.10147 -0.10964 30 12 H 1S 0.06652 0.17844 -0.02595 -0.10656 0.27639 31 13 H 1S 0.00338 0.00061 -0.37031 -0.27436 0.26537 32 14 H 1S 0.12341 -0.10246 -0.37281 0.10147 -0.10964 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22423 0.22950 0.23262 0.23622 1 1 C 1S 0.37810 -0.15443 0.11242 -0.27847 -0.00555 2 1PX 0.07961 -0.01415 -0.09922 0.12319 0.15774 3 1PY -0.13419 0.08539 -0.10611 -0.07897 -0.15172 4 1PZ 0.01053 0.01381 0.01885 -0.00101 0.00740 5 2 C 1S -0.37810 -0.15443 0.11242 0.27847 0.00555 6 1PX -0.07961 -0.01415 -0.09922 -0.12319 -0.15774 7 1PY -0.13419 -0.08539 0.10611 -0.07897 -0.15172 8 1PZ 0.01053 -0.01381 -0.01885 -0.00101 0.00740 9 3 C 1S 0.30310 -0.04372 -0.20078 0.14097 0.21757 10 1PX -0.20361 -0.09289 -0.01830 0.11646 -0.13164 11 1PY -0.04715 -0.24814 -0.23473 0.25061 0.15874 12 1PZ -0.01215 0.06657 0.01294 -0.01622 -0.02863 13 4 C 1S -0.18518 -0.14312 0.24017 -0.19544 0.32706 14 1PX -0.03034 0.02059 0.12235 -0.10538 0.17992 15 1PY 0.01213 0.02762 0.14485 -0.11477 -0.01858 16 1PZ -0.03920 -0.35376 0.05766 -0.02119 0.04395 17 5 C 1S 0.18518 -0.14312 0.24016 0.19544 -0.32706 18 1PX 0.03034 0.02059 0.12235 0.10538 -0.17992 19 1PY 0.01213 -0.02762 -0.14485 -0.11477 -0.01858 20 1PZ -0.03920 0.35376 -0.05766 -0.02119 0.04395 21 6 C 1S -0.30311 -0.04372 -0.20078 -0.14097 -0.21757 22 1PX 0.20361 -0.09289 -0.01830 -0.11646 0.13164 23 1PY -0.04715 0.24814 0.23473 0.25062 0.15874 24 1PZ -0.01215 -0.06657 -0.01294 -0.01622 -0.02863 25 7 H 1S -0.28650 0.13021 -0.20222 0.26095 0.06266 26 8 H 1S 0.28650 0.13021 -0.20222 -0.26095 -0.06266 27 9 H 1S -0.18395 0.25535 0.34763 -0.31010 -0.26489 28 10 H 1S 0.12759 -0.11081 -0.24822 0.22051 -0.27215 29 11 H 1S -0.16669 0.38816 -0.22290 -0.16951 0.26750 30 12 H 1S 0.18395 0.25535 0.34762 0.31011 0.26489 31 13 H 1S -0.12759 -0.11081 -0.24822 -0.22051 0.27215 32 14 H 1S 0.16669 0.38816 -0.22291 0.16951 -0.26749 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06491 -0.30138 2 1PX 0.43906 0.05430 3 1PY 0.15064 0.22835 4 1PZ -0.04799 -0.03595 5 2 C 1S -0.06502 -0.30136 6 1PX -0.43904 0.05446 7 1PY 0.15056 -0.22841 8 1PZ -0.04798 0.03597 9 3 C 1S 0.13319 0.12241 10 1PX -0.07128 -0.26143 11 1PY -0.30252 0.01045 12 1PZ 0.02412 -0.03586 13 4 C 1S -0.09465 0.23942 14 1PX 0.11199 0.07298 15 1PY 0.04857 0.13453 16 1PZ 0.00106 0.04991 17 5 C 1S 0.09474 0.23939 18 1PX -0.11196 0.07302 19 1PY 0.04852 -0.13455 20 1PZ 0.00104 -0.04991 21 6 C 1S -0.13315 0.12246 22 1PX 0.07118 -0.26146 23 1PY -0.30252 -0.01033 24 1PZ 0.02414 0.03585 25 7 H 1S 0.33669 0.32054 26 8 H 1S -0.33658 0.32066 27 9 H 1S 0.15642 -0.08208 28 10 H 1S -0.02003 -0.19594 29 11 H 1S -0.03271 -0.19205 30 12 H 1S -0.15645 -0.08202 31 13 H 1S 0.01995 -0.19595 32 14 H 1S 0.03264 -0.19206 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX -0.06272 1.04217 3 1PY -0.02539 0.03100 0.99237 4 1PZ 0.00589 -0.00723 0.00240 1.02860 5 2 C 1S 0.26152 0.01145 0.47043 -0.05193 1.10378 6 1PX 0.01144 0.08343 0.00187 -0.00491 -0.06272 7 1PY -0.47043 -0.00188 -0.66740 0.10345 0.02539 8 1PZ 0.05193 0.00491 0.10345 0.25521 -0.00589 9 3 C 1S 0.00145 -0.00692 -0.00457 -0.00218 0.32144 10 1PX 0.00210 0.00874 0.01903 -0.00817 -0.42639 11 1PY 0.01014 -0.00912 0.01603 -0.00568 -0.27206 12 1PZ -0.00254 0.01096 -0.00030 -0.00942 -0.00976 13 4 C 1S -0.02508 -0.01515 -0.01627 -0.01731 0.00014 14 1PX 0.02167 0.00153 0.02823 -0.00121 0.00919 15 1PY 0.00858 0.01957 -0.01547 0.03519 0.00282 16 1PZ 0.00872 0.00559 0.00469 -0.00231 -0.00258 17 5 C 1S 0.00014 -0.01143 -0.00315 0.00680 -0.02508 18 1PX 0.00919 0.02709 -0.01493 -0.01046 0.02167 19 1PY -0.00282 0.01784 0.00774 0.00040 -0.00858 20 1PZ 0.00258 -0.00972 -0.00804 -0.06767 -0.00872 21 6 C 1S 0.32144 0.44509 -0.25149 -0.00876 0.00145 22 1PX -0.42638 -0.40253 0.33517 0.09375 0.00210 23 1PY 0.27206 0.33575 -0.06077 0.08028 -0.01014 24 1PZ 0.00976 0.09522 0.07994 0.93344 0.00254 25 7 H 1S 0.57198 -0.70721 -0.35422 0.10617 -0.01845 26 8 H 1S -0.01845 -0.00236 -0.02391 -0.00362 0.57198 27 9 H 1S 0.04853 0.00219 0.07672 -0.01204 -0.01903 28 10 H 1S 0.00739 0.00416 0.00365 0.00823 0.03141 29 11 H 1S 0.01124 0.02342 0.00253 0.10670 0.00326 30 12 H 1S -0.01903 -0.01911 0.00718 0.00103 0.04853 31 13 H 1S 0.03141 0.02962 -0.02997 -0.06735 0.00739 32 14 H 1S 0.00326 0.00082 0.00249 0.00505 0.01124 6 7 8 9 10 6 1PX 1.04217 7 1PY -0.03100 0.99237 8 1PZ 0.00723 0.00240 1.02860 9 3 C 1S 0.44509 0.25149 0.00876 1.11357 10 1PX -0.40254 -0.33516 -0.09375 0.01198 0.97398 11 1PY -0.33574 -0.06076 0.08029 0.06106 0.00704 12 1PZ -0.09522 0.07995 0.93344 -0.00692 0.00202 13 4 C 1S -0.01143 0.00315 -0.00680 0.23048 0.37054 14 1PX 0.02709 0.01493 0.01046 -0.43374 -0.53484 15 1PY -0.01784 0.00774 0.00040 0.19616 0.29324 16 1PZ 0.00972 -0.00804 -0.06767 -0.08581 -0.13172 17 5 C 1S -0.01515 0.01627 0.01731 0.00131 0.00096 18 1PX 0.00153 -0.02823 0.00121 0.00705 0.01102 19 1PY -0.01957 -0.01547 0.03519 -0.00397 -0.01418 20 1PZ -0.00559 0.00469 -0.00231 0.00650 0.00096 21 6 C 1S -0.00692 0.00457 0.00218 -0.02368 -0.00799 22 1PX 0.00874 -0.01903 0.00817 -0.00799 -0.01988 23 1PY 0.00912 0.01603 -0.00568 -0.01735 -0.00260 24 1PZ -0.01096 -0.00030 -0.00942 -0.00535 0.04140 25 7 H 1S -0.00236 0.02391 0.00362 0.03725 -0.04271 26 8 H 1S -0.70721 0.35423 -0.10617 -0.01908 0.01106 27 9 H 1S -0.01911 -0.00718 -0.00103 0.57190 0.02406 28 10 H 1S 0.02962 0.02997 0.06735 -0.00634 0.00296 29 11 H 1S 0.00082 -0.00249 -0.00505 0.00297 0.00931 30 12 H 1S 0.00219 -0.07672 0.01204 0.00971 0.00354 31 13 H 1S 0.00416 -0.00365 -0.00823 0.03497 0.04243 32 14 H 1S 0.02342 -0.00253 -0.10670 0.00148 -0.00434 11 12 13 14 15 11 1PY 1.05069 12 1PZ -0.00397 0.99191 13 4 C 1S -0.21337 0.06818 1.08233 14 1PX 0.32555 -0.11353 0.04216 1.03799 15 1PY -0.06880 0.04178 0.01953 0.03332 1.00232 16 1PZ 0.07630 0.12737 0.01427 -0.01906 -0.02138 17 5 C 1S 0.00603 -0.00307 0.20056 -0.02611 -0.42687 18 1PX 0.00877 0.01315 -0.02610 0.08721 0.02199 19 1PY 0.01575 -0.01473 0.42687 -0.02200 -0.69712 20 1PZ 0.00453 0.02138 0.10630 -0.00199 -0.19390 21 6 C 1S 0.01735 0.00535 0.00131 0.00705 0.00397 22 1PX 0.00260 -0.04140 0.00096 0.01102 0.01418 23 1PY 0.00855 -0.02045 -0.00603 -0.00877 0.01575 24 1PZ -0.02045 -0.25070 0.00307 -0.01315 -0.01473 25 7 H 1S -0.02851 -0.02039 0.00954 -0.00576 -0.00296 26 8 H 1S 0.01484 0.00121 0.04463 -0.07567 0.03386 27 9 H 1S 0.79457 -0.08128 -0.02163 0.02835 -0.01004 28 10 H 1S 0.00274 -0.02992 0.51047 0.59311 0.38481 29 11 H 1S -0.00551 -0.02857 0.00096 -0.00279 0.00219 30 12 H 1S -0.00514 -0.00416 0.03094 -0.00192 -0.05987 31 13 H 1S -0.02381 0.02770 -0.00992 0.00838 0.00795 32 14 H 1S 0.00590 0.04354 0.49999 0.17949 0.06956 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S -0.10630 1.08233 18 1PX 0.00199 0.04216 1.03799 19 1PY -0.19390 -0.01953 -0.03332 1.00232 20 1PZ 0.01863 -0.01427 0.01906 -0.02138 1.13444 21 6 C 1S -0.00650 0.23048 -0.43374 -0.19616 0.08581 22 1PX -0.00096 0.37054 -0.53484 -0.29324 0.13172 23 1PY 0.00453 0.21337 -0.32554 -0.06879 0.07630 24 1PZ 0.02138 -0.06818 0.11353 0.04177 0.12737 25 7 H 1S -0.00206 0.04463 -0.07567 -0.03386 0.01461 26 8 H 1S -0.01461 0.00954 -0.00576 0.00296 0.00206 27 9 H 1S 0.01049 0.03094 -0.00191 0.05987 0.01302 28 10 H 1S -0.45477 -0.00992 0.00838 -0.00795 0.00166 29 11 H 1S 0.01223 0.49999 0.17949 -0.06956 -0.81977 30 12 H 1S -0.01302 -0.02163 0.02835 0.01004 -0.01049 31 13 H 1S -0.00166 0.51047 0.59310 -0.38482 0.45477 32 14 H 1S 0.81977 0.00096 -0.00279 -0.00219 -0.01223 21 22 23 24 25 21 6 C 1S 1.11357 22 1PX 0.01198 0.97398 23 1PY -0.06106 -0.00704 1.05069 24 1PZ 0.00692 -0.00202 -0.00397 0.99191 25 7 H 1S -0.01908 0.01106 -0.01484 -0.00121 0.85855 26 8 H 1S 0.03725 -0.04271 0.02851 0.02039 -0.01067 27 9 H 1S 0.00971 0.00354 0.00514 0.00416 -0.01297 28 10 H 1S 0.03497 0.04243 0.02381 -0.02770 0.00615 29 11 H 1S 0.00148 -0.00434 -0.00590 -0.04354 -0.00184 30 12 H 1S 0.57190 0.02405 -0.79457 0.08128 -0.01485 31 13 H 1S -0.00634 0.00296 -0.00274 0.02992 -0.00877 32 14 H 1S 0.00297 0.00931 0.00551 0.02857 0.00480 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S -0.01485 0.86605 28 10 H 1S -0.00877 -0.01093 0.86505 29 11 H 1S 0.00480 0.00135 -0.02182 0.85621 30 12 H 1S -0.01297 0.01146 -0.01049 0.01379 0.86605 31 13 H 1S 0.00615 -0.01049 0.01480 0.02224 -0.01093 32 14 H 1S -0.00184 0.01379 0.02224 0.06242 0.00135 31 32 31 13 H 1S 0.86505 32 14 H 1S -0.02182 0.85621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04217 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02860 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 1.04217 7 1PY 0.00000 0.99237 8 1PZ 0.00000 0.00000 1.02860 9 3 C 1S 0.00000 0.00000 0.00000 1.11357 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97398 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 1.05069 12 1PZ 0.00000 0.99191 13 4 C 1S 0.00000 0.00000 1.08233 14 1PX 0.00000 0.00000 0.00000 1.03799 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00232 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 1.13444 17 5 C 1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.03799 19 1PY 0.00000 0.00000 0.00000 1.00232 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13444 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 1.11357 22 1PX 0.00000 0.97398 23 1PY 0.00000 0.00000 1.05069 24 1PZ 0.00000 0.00000 0.00000 0.99191 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 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 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.86505 29 11 H 1S 0.00000 0.00000 0.00000 0.85621 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 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 0.86505 32 14 H 1S 0.00000 0.85621 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04217 3 1PY 0.99237 4 1PZ 1.02860 5 2 C 1S 1.10378 6 1PX 1.04217 7 1PY 0.99237 8 1PZ 1.02860 9 3 C 1S 1.11357 10 1PX 0.97398 11 1PY 1.05069 12 1PZ 0.99191 13 4 C 1S 1.08233 14 1PX 1.03799 15 1PY 1.00232 16 1PZ 1.13444 17 5 C 1S 1.08233 18 1PX 1.03799 19 1PY 1.00232 20 1PZ 1.13444 21 6 C 1S 1.11357 22 1PX 0.97398 23 1PY 1.05069 24 1PZ 0.99191 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.86505 29 11 H 1S 0.85621 30 12 H 1S 0.86605 31 13 H 1S 0.86505 32 14 H 1S 0.85621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130148 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 0.858552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865050 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 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 0.865050 0.000000 14 H 0.000000 0.856209 Mulliken charges: 1 1 C -0.166910 2 C -0.166910 3 C -0.130148 4 C -0.257079 5 C -0.257079 6 C -0.130148 7 H 0.141448 8 H 0.141448 9 H 0.133948 10 H 0.134950 11 H 0.143791 12 H 0.133948 13 H 0.134950 14 H 0.143791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025461 3 C 0.003800 4 C 0.021661 5 C 0.021662 6 C 0.003800 APT charges: 1 1 C -0.193168 2 C -0.193168 3 C -0.114432 4 C -0.292193 5 C -0.292193 6 C -0.114432 7 H 0.161464 8 H 0.161464 9 H 0.156625 10 H 0.140287 11 H 0.141419 12 H 0.156625 13 H 0.140287 14 H 0.141419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031704 2 C -0.031704 3 C 0.042193 4 C -0.010488 5 C -0.010488 6 C 0.042193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329125378205D+02 E-N=-2.262894366162D+02 KE=-1.967734254164D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075179 -1.083095 2 O -0.950934 -0.960665 3 O -0.947127 -0.948065 4 O -0.796331 -0.790578 5 O -0.758336 -0.750699 6 O -0.632443 -0.618349 7 O -0.606717 -0.625545 8 O -0.556727 -0.567557 9 O -0.531722 -0.461634 10 O -0.512104 -0.499107 11 O -0.486521 -0.475865 12 O -0.464966 -0.475961 13 O -0.429310 -0.414617 14 O -0.413619 -0.410165 15 O -0.411964 -0.412552 16 O -0.324101 -0.344217 17 V 0.021339 -0.265262 18 V 0.079941 -0.225135 19 V 0.146770 -0.177282 20 V 0.154959 -0.185528 21 V 0.170062 -0.184989 22 V 0.180730 -0.164223 23 V 0.201152 -0.229346 24 V 0.210967 -0.180666 25 V 0.212582 -0.222987 26 V 0.221167 -0.228026 27 V 0.224230 -0.209703 28 V 0.229500 -0.228405 29 V 0.232621 -0.218936 30 V 0.236219 -0.211647 31 V 0.241558 -0.159646 32 V 0.241752 -0.195368 Total kinetic energy from orbitals=-1.967734254164D+01 Exact polarizability: 58.331 0.000 57.141 0.000 -0.108 20.316 Approx polarizability: 45.761 0.000 38.544 0.000 -0.677 13.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0209 -1.7975 -0.0583 0.0224 0.0734 2.6706 Low frequencies --- 120.0927 268.2921 437.8096 Diagonal vibrational polarizability: 2.9479315 2.0006142 7.3826279 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 -- 120.0917 268.2921 437.8096 Red. masses -- 1.7158 2.1100 1.9537 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4893 0.3601 0.1425 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 -0.12 -0.04 -0.42 0.10 0.00 0.26 -0.12 0.01 -0.18 11 1 0.28 -0.25 0.22 0.29 -0.03 0.12 0.21 -0.04 0.06 12 1 -0.05 -0.02 -0.17 -0.04 -0.04 -0.49 -0.03 -0.02 -0.21 13 1 -0.12 0.04 0.42 -0.10 0.00 0.26 -0.12 -0.01 0.18 14 1 0.28 0.25 -0.22 -0.29 -0.03 0.12 0.21 0.04 -0.06 4 5 6 A A A Frequencies -- 493.8754 550.5329 711.5765 Red. masses -- 3.7245 5.9354 1.3262 Frc consts -- 0.5352 1.0599 0.3956 IR Inten -- 7.3335 0.4998 88.3534 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 0.13 0.05 -0.12 -0.05 -0.15 -0.02 -0.19 -0.10 -0.30 11 1 -0.34 0.31 -0.02 -0.23 -0.01 0.02 -0.30 0.19 -0.07 12 1 0.05 -0.06 -0.26 -0.06 -0.36 -0.12 -0.08 -0.07 -0.36 13 1 -0.13 0.05 -0.12 -0.05 0.15 0.02 0.19 -0.10 -0.30 14 1 0.34 0.31 -0.02 -0.23 0.01 -0.02 0.30 0.19 -0.07 7 8 9 A A A Frequencies -- 794.8950 824.6829 897.5562 Red. masses -- 1.4087 1.2476 3.1170 Frc consts -- 0.5244 0.4999 1.4795 IR Inten -- 38.0763 1.2261 2.3243 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 0.01 0.09 0.11 -0.14 -0.01 -0.14 0.26 0.27 0.34 11 1 0.11 -0.26 0.01 0.22 -0.01 0.02 0.09 -0.23 0.06 12 1 0.01 0.02 -0.27 0.07 0.05 0.60 -0.04 -0.17 -0.05 13 1 -0.01 0.09 0.11 -0.14 0.01 0.14 -0.26 0.27 0.34 14 1 -0.11 -0.26 0.01 0.22 0.01 -0.02 -0.09 -0.23 0.06 10 11 12 A A A Frequencies -- 949.3816 952.7189 977.7403 Red. masses -- 1.3629 1.6760 2.3243 Frc consts -- 0.7237 0.8963 1.3092 IR Inten -- 0.9271 1.0227 6.0532 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 0.06 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 -0.30 10 1 -0.03 0.09 0.04 0.19 0.09 0.19 0.12 0.24 0.17 11 1 -0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 12 1 -0.03 -0.04 -0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.30 13 1 0.03 0.09 0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 14 1 0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 13 14 15 A A A Frequencies -- 1034.1933 1044.9258 1076.1025 Red. masses -- 2.1969 1.7777 2.4770 Frc consts -- 1.3844 1.1436 1.6900 IR Inten -- 1.4657 13.8332 1.8462 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 0.22 -0.14 0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 11 1 -0.40 0.09 0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 12 1 0.21 0.08 0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 13 1 0.22 0.14 -0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 14 1 -0.40 -0.09 -0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 16 17 18 A A A Frequencies -- 1132.0629 1146.9799 1174.0558 Red. masses -- 1.1554 1.1384 1.2087 Frc consts -- 0.8724 0.8824 0.9816 IR Inten -- 5.2817 2.0225 0.1151 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 0.21 -0.29 0.02 -0.24 0.44 0.04 0.14 -0.22 0.01 11 1 0.34 0.48 -0.01 0.11 0.45 0.03 0.05 -0.03 0.01 12 1 -0.04 -0.03 -0.11 0.09 0.00 -0.01 0.09 0.01 0.00 13 1 -0.21 -0.29 0.02 -0.24 -0.44 -0.04 0.14 0.22 -0.01 14 1 -0.34 0.48 -0.01 0.11 -0.45 -0.03 0.05 0.03 -0.01 19 20 21 A A A Frequencies -- 1202.5718 1210.6172 1262.3788 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1114 3.4229 16.8660 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 0.05 -0.14 -0.04 -0.21 0.30 -0.02 -0.20 -0.10 -0.43 11 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 0.43 -0.21 0.16 12 1 0.57 0.01 -0.05 0.32 0.02 -0.02 -0.04 -0.01 0.00 13 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 0.20 -0.10 -0.43 14 1 0.03 -0.10 0.01 -0.28 0.39 0.05 -0.43 -0.21 0.16 22 23 24 A A A Frequencies -- 1266.2564 1301.7015 1311.5227 Red. masses -- 1.1002 2.5231 1.2959 Frc consts -- 1.0393 2.5189 1.3133 IR Inten -- 35.9389 11.0339 0.8656 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 0.16 0.19 0.44 0.19 -0.17 0.08 0.14 -0.21 -0.01 11 1 0.36 -0.30 0.14 0.21 0.27 0.03 -0.11 -0.18 -0.01 12 1 0.00 0.00 0.00 0.41 0.06 -0.06 -0.40 0.00 0.05 13 1 0.16 -0.19 -0.44 0.19 0.17 -0.08 -0.14 -0.21 -0.01 14 1 0.36 0.30 -0.14 0.21 -0.27 -0.03 0.11 -0.18 -0.01 25 26 27 A A A Frequencies -- 1353.2698 1376.3310 1755.1898 Red. masses -- 1.9334 2.4271 9.2172 Frc consts -- 2.0862 2.7088 16.7301 IR Inten -- 16.8367 1.5796 4.7973 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 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 11 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 12 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 13 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 14 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 28 29 30 A A A Frequencies -- 1776.7036 2657.5997 2676.0579 Red. masses -- 9.0360 1.0776 1.0881 Frc consts -- 16.8056 4.4840 4.5910 IR Inten -- 3.3379 1.7895 78.8663 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 -0.17 -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 -0.18 -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 0.08 -0.09 0.07 0.32 0.21 -0.20 0.36 0.23 -0.22 11 1 -0.05 -0.05 -0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 12 1 -0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 -0.08 -0.09 0.07 0.32 -0.21 0.20 -0.36 0.23 -0.22 14 1 0.05 -0.05 -0.03 -0.15 -0.06 -0.53 -0.15 -0.07 -0.49 31 32 33 A A A Frequencies -- 2737.2553 2738.2428 2748.3707 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6443 4.6200 4.7584 IR Inten -- 16.5163 54.9793 80.2143 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 -0.05 9 1 0.00 0.06 -0.01 0.00 0.08 -0.01 -0.02 -0.57 0.06 10 1 -0.37 -0.24 0.27 -0.39 -0.25 0.28 -0.04 -0.03 0.03 11 1 0.11 -0.04 -0.46 -0.10 0.04 0.42 0.00 0.00 -0.02 12 1 0.00 0.06 -0.01 0.00 -0.08 0.01 0.02 -0.57 0.06 13 1 0.37 -0.24 0.27 -0.39 0.25 -0.28 0.04 -0.03 0.03 14 1 -0.11 -0.04 -0.46 -0.10 -0.04 -0.42 0.00 0.00 -0.02 34 35 36 A A A Frequencies -- 2751.9329 2759.9495 2769.1587 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7691 4.8203 4.8855 IR Inten -- 70.1054 92.9550 68.1074 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 -0.05 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 0.03 0.61 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 10 1 0.04 0.02 -0.03 0.03 0.02 -0.02 -0.05 -0.03 0.03 11 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.04 12 1 0.02 -0.61 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 13 1 0.04 -0.02 0.03 -0.03 0.02 -0.02 -0.05 0.03 -0.03 14 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 ------------------- - 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 -- 355.00870 360.32583 681.94366 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24398 0.24038 0.12701 Rotational constants (GHZ): 5.08365 5.00864 2.64647 Zero-point vibrational energy 300517.4 (Joules/Mol) 71.82538 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.78 386.01 629.91 710.58 792.09 (Kelvin) 1023.80 1143.68 1186.53 1291.38 1365.95 1370.75 1406.75 1487.97 1503.41 1548.27 1628.78 1650.25 1689.20 1730.23 1741.81 1816.28 1821.86 1872.86 1886.99 1947.05 1980.23 2525.32 2556.28 3823.69 3850.25 3938.29 3939.72 3954.29 3959.41 3970.95 3984.20 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= 0.085828 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 73.572 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 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332683D-39 -39.477970 -90.901385 Total V=0 0.148025D+14 13.170336 30.325818 Vib (Bot) 0.111749D-51 -51.951757 -119.623342 Vib (Bot) 1 0.170164D+01 0.230868 0.531594 Vib (Bot) 2 0.720966D+00 -0.142085 -0.327164 Vib (Bot) 3 0.395542D+00 -0.402807 -0.927498 Vib (Bot) 4 0.334587D+00 -0.475491 -1.094858 Vib (Bot) 5 0.284910D+00 -0.545292 -1.255582 Vib (V=0) 0.497219D+01 0.696548 1.603861 Vib (V=0) 1 0.227358D+01 0.356710 0.821356 Vib (V=0) 2 0.137738D+01 0.139053 0.320181 Vib (V=0) 3 0.113754D+01 0.055966 0.128865 Vib (V=0) 4 0.110162D+01 0.042032 0.096783 Vib (V=0) 5 0.107548D+01 0.031601 0.072764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105727D+06 5.024188 11.568620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006449 0.000025533 -0.000001562 2 6 -0.000006652 -0.000025574 0.000001157 3 6 -0.000033751 0.000012264 0.000011252 4 6 0.000065407 -0.000100896 0.000006774 5 6 0.000066078 0.000100947 -0.000006698 6 6 -0.000034813 -0.000012209 -0.000010943 7 1 -0.000005391 -0.000003072 0.000001388 8 1 -0.000005231 0.000002918 -0.000001210 9 1 0.000001888 0.000011839 -0.000001478 10 1 -0.000015080 -0.000008621 -0.000015166 11 1 -0.000006513 0.000000010 -0.000021911 12 1 0.000001940 -0.000011896 0.000001345 13 1 -0.000014908 0.000008665 0.000015151 14 1 -0.000006525 0.000000092 0.000021902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100947 RMS 0.000029225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088940 RMS 0.000015128 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00605 0.00997 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03563 Eigenvalues --- 0.03941 0.07338 0.07926 0.07928 0.09533 Eigenvalues --- 0.10344 0.10563 0.10712 0.10907 0.14474 Eigenvalues --- 0.14635 0.15896 0.24757 0.25235 0.25333 Eigenvalues --- 0.25400 0.26479 0.27525 0.27749 0.28134 Eigenvalues --- 0.34121 0.37306 0.39314 0.42068 0.67507 Eigenvalues --- 0.72973 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032170 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00002 0.00000 0.00004 0.00004 2.76790 R2 2.53655 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R3 2.05450 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R4 2.53655 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R5 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R6 2.83820 -0.00005 0.00000 -0.00019 -0.00019 2.83801 R7 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R8 2.91099 0.00009 0.00000 0.00034 0.00034 2.91133 R9 2.09241 0.00002 0.00000 0.00008 0.00008 2.09249 R10 2.10141 0.00002 0.00000 0.00007 0.00007 2.10148 R11 2.83820 -0.00005 0.00000 -0.00019 -0.00019 2.83801 R12 2.10141 0.00002 0.00000 0.00007 0.00007 2.10148 R13 2.09241 0.00002 0.00000 0.00008 0.00008 2.09249 R14 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 A1 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04190 0.00000 0.00000 -0.00003 -0.00003 2.04187 A3 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 A4 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A5 2.04190 0.00000 0.00000 -0.00002 -0.00002 2.04187 A6 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 A7 2.12761 0.00000 0.00000 0.00006 0.00006 2.12768 A8 2.13632 0.00000 0.00000 -0.00007 -0.00007 2.13625 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 1.97854 0.00000 0.00000 0.00008 0.00008 1.97862 A11 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A12 1.88445 0.00000 0.00000 0.00010 0.00010 1.88455 A13 1.90978 0.00000 0.00000 -0.00014 -0.00014 1.90965 A14 1.91234 0.00000 0.00000 -0.00010 -0.00010 1.91224 A15 1.84828 0.00000 0.00000 0.00004 0.00004 1.84832 A16 1.97853 0.00000 0.00000 0.00008 0.00008 1.97862 A17 1.91234 0.00000 0.00000 -0.00010 -0.00010 1.91224 A18 1.90978 0.00000 0.00000 -0.00014 -0.00014 1.90965 A19 1.88445 0.00000 0.00000 0.00010 0.00010 1.88455 A20 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A21 1.84828 0.00000 0.00000 0.00004 0.00004 1.84832 A22 2.12761 0.00000 0.00000 0.00006 0.00006 2.12768 A23 2.13632 0.00000 0.00000 -0.00007 -0.00007 2.13625 A24 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 D1 -0.18611 0.00000 0.00000 0.00015 0.00015 -0.18596 D2 2.95307 0.00000 0.00000 0.00011 0.00011 2.95318 D3 2.95308 0.00000 0.00000 0.00010 0.00010 2.95318 D4 -0.19092 -0.00001 0.00000 0.00006 0.00006 -0.19086 D5 -0.02738 0.00000 0.00000 0.00006 0.00006 -0.02732 D6 -3.13555 0.00000 0.00000 -0.00005 -0.00005 -3.13560 D7 3.11675 0.00000 0.00000 0.00010 0.00010 3.11686 D8 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D9 -0.02738 0.00000 0.00000 0.00006 0.00006 -0.02732 D10 -3.13555 0.00000 0.00000 -0.00005 -0.00005 -3.13560 D11 3.11676 0.00000 0.00000 0.00010 0.00010 3.11686 D12 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00858 D13 0.40919 0.00000 0.00000 -0.00049 -0.00049 0.40870 D14 2.55806 0.00000 0.00000 -0.00060 -0.00060 2.55746 D15 -1.71276 0.00000 0.00000 -0.00049 -0.00049 -1.71324 D16 -2.76372 0.00000 0.00000 -0.00039 -0.00039 -2.76410 D17 -0.61484 0.00000 0.00000 -0.00050 -0.00050 -0.61534 D18 1.39752 0.00000 0.00000 -0.00038 -0.00038 1.39714 D19 -0.57047 0.00000 0.00000 0.00065 0.00065 -0.56983 D20 1.53578 0.00000 0.00000 0.00076 0.00076 1.53653 D21 -2.72812 0.00000 0.00000 0.00068 0.00068 -2.72744 D22 -2.72811 0.00000 0.00000 0.00068 0.00068 -2.72744 D23 -0.62187 0.00000 0.00000 0.00079 0.00079 -0.62108 D24 1.39743 0.00000 0.00000 0.00071 0.00071 1.39813 D25 1.53578 0.00000 0.00000 0.00076 0.00076 1.53653 D26 -2.64116 0.00000 0.00000 0.00087 0.00087 -2.64029 D27 -0.62187 0.00000 0.00000 0.00079 0.00079 -0.62108 D28 0.40919 0.00000 0.00000 -0.00049 -0.00049 0.40870 D29 -2.76371 0.00000 0.00000 -0.00039 -0.00039 -2.76410 D30 -1.71276 0.00000 0.00000 -0.00048 -0.00048 -1.71324 D31 1.39753 0.00000 0.00000 -0.00039 -0.00039 1.39714 D32 2.55806 0.00000 0.00000 -0.00060 -0.00060 2.55746 D33 -0.61484 0.00000 0.00000 -0.00050 -0.00050 -0.61534 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-3.424521D-08 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) 1.5019 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5404 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.112 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.112 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6061 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6061 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9921 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4017 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9032 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6692 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3617 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3377 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9708 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4225 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5689 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8987 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3617 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5689 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4225 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9708 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3377 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8987 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9032 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4022 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6691 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6632 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.1987 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.199 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9392 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5687 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5768 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6536 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.577 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4922 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4448 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5661 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1338 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3492 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2279 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0722 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6857 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 87.9934 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3095 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3095 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6303 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0667 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 87.9935 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3273 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6303 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4446 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3492 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1339 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0723 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.566 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H8|TK1414|24-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.271229,0.727909,0.080469|C,1.271228,-0.72791,- 0.080468|C,0.120936,-1.41897,-0.048861|C,-1.202139,-0.747706,0.184843| C,-1.202139,0.747707,-0.184843|C,0.120938,1.41897,0.04886|H,2.235582,1 .208216,0.226466|H,2.23558,-1.208217,-0.226469|H,0.087525,-2.499677,-0 .159588|H,-2.001684,-1.266341,-0.378856|H,-1.461586,0.865655,-1.259722 |H,0.087527,2.499677,0.159588|H,-2.001684,1.266342,0.378856|H,-1.46158 6,-0.865655,1.259722||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462| RMSD=6.644e-010|RMSF=2.922e-005|ZeroPoint=0.114461|Thermal=0.11984|Dip ole=-0.2950283,0.,-0.0000009|DipoleDeriv=-0.3413942,0.0727351,-0.02379 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7,0.00005191,0.00091820,-0.00026464,-0.00006855,0.00006617,0.00000590, -0.00025055,0.00019444,0.00062662,-0.05555375,-0.02434856,0.24387567|| 0.00000645,-0.00002553,0.00000156,0.00000665,0.00002557,-0.00000116,0. 00003375,-0.00001226,-0.00001125,-0.00006541,0.00010090,-0.00000677,-0 .00006608,-0.00010095,0.00000670,0.00003481,0.00001221,0.00001094,0.00 000539,0.00000307,-0.00000139,0.00000523,-0.00000292,0.00000121,-0.000 00189,-0.00001184,0.00000148,0.00001508,0.00000862,0.00001517,0.000006 51,-0.00000001,0.00002191,-0.00000194,0.00001190,-0.00000135,0.0000149 1,-0.00000867,-0.00001515,0.00000653,-0.00000009,-0.00002190|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:20:59 2016.