Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1536. 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 25-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 2\cyclohexadiene pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.45681 0.29756 -0.14051 C -2.45678 -1.16416 -0.14048 C -3.60666 -1.85439 -0.14054 C -4.95789 -1.20477 -0.14055 C -4.95792 0.33806 -0.14046 C -3.60672 0.98773 -0.14057 H -1.48686 0.79007 -0.14053 H -1.48681 -1.65664 -0.14044 H -3.62363 -2.94305 -0.14061 H -3.62374 2.0764 -0.14069 H -5.52372 0.70243 -1.02425 H -5.52347 0.70231 0.74356 H -5.52354 -1.56906 -1.02447 H -5.52355 -1.56913 0.74335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3411 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.4993 estimate D2E/DX2 ! ! R7 R(3,9) 1.0888 estimate D2E/DX2 ! ! R8 R(4,5) 1.5428 estimate D2E/DX2 ! ! R9 R(4,13) 1.1109 estimate D2E/DX2 ! ! R10 R(4,14) 1.1109 estimate D2E/DX2 ! ! R11 R(5,6) 1.4993 estimate D2E/DX2 ! ! R12 R(5,11) 1.1109 estimate D2E/DX2 ! ! R13 R(5,12) 1.1109 estimate D2E/DX2 ! ! R14 R(6,10) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9735 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9191 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.1074 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9736 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9191 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.1073 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3487 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.8682 estimate D2E/DX2 ! ! A9 A(4,3,9) 114.7831 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.6777 estimate D2E/DX2 ! ! A11 A(3,4,13) 108.4712 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.4699 estimate D2E/DX2 ! ! A13 A(5,4,13) 109.1461 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.1444 estimate D2E/DX2 ! ! A15 A(13,4,14) 105.4432 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6777 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.1461 estimate D2E/DX2 ! ! A18 A(4,5,12) 109.1446 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.4722 estimate D2E/DX2 ! ! A20 A(6,5,12) 108.4693 estimate D2E/DX2 ! ! A21 A(11,5,12) 105.4425 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.3487 estimate D2E/DX2 ! ! A23 A(1,6,10) 121.868 estimate D2E/DX2 ! ! A24 A(5,6,10) 114.7833 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0019 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.999 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9955 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0016 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0068 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9943 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9959 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0051 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9944 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9979 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0026 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 122.9756 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.9725 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9996 estimate D2E/DX2 ! ! D17 D(9,3,4,13) -57.0239 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 57.028 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0077 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.628 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -122.6076 estimate D2E/DX2 ! ! D22 D(13,4,5,6) -122.6113 estimate D2E/DX2 ! ! D23 D(13,4,5,11) 0.009 estimate D2E/DX2 ! ! D24 D(13,4,5,12) 114.7734 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.6236 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -114.7561 estimate D2E/DX2 ! ! D27 D(14,4,5,12) 0.0083 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0114 estimate D2E/DX2 ! ! D29 D(4,5,6,10) 179.9896 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.9879 estimate D2E/DX2 ! ! D31 D(11,5,6,10) 57.0131 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 122.9608 estimate D2E/DX2 ! ! D33 D(12,5,6,10) -57.0382 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456811 0.297557 -0.140510 2 6 0 -2.456781 -1.164159 -0.140476 3 6 0 -3.606655 -1.854385 -0.140544 4 6 0 -4.957886 -1.204765 -0.140546 5 6 0 -4.957919 0.338057 -0.140462 6 6 0 -3.606718 0.987735 -0.140572 7 1 0 -1.486857 0.790075 -0.140526 8 1 0 -1.486806 -1.656637 -0.140442 9 1 0 -3.623631 -2.943046 -0.140610 10 1 0 -3.623738 2.076396 -0.140690 11 1 0 -5.523723 0.702428 -1.024254 12 1 0 -5.523466 0.702306 0.743556 13 1 0 -5.523536 -1.569064 -1.024468 14 1 0 -5.523545 -1.569130 0.743349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341131 2.439878 2.842120 2.575405 1.499275 7 H 1.087835 2.181693 3.389205 4.003427 3.500370 8 H 2.181693 1.087836 2.129052 3.500369 4.003427 9 H 3.444267 2.127435 1.088793 2.191314 3.542028 10 H 2.127437 3.444268 3.930818 3.542029 2.191315 11 H 3.217277 3.697478 3.315628 2.176809 1.110850 12 H 3.217105 3.697264 3.315489 2.176795 1.110859 13 H 3.697358 3.217200 2.130062 1.110852 2.176810 14 H 3.697375 3.217171 2.130048 1.110857 2.176791 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446712 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 1.088794 2.494170 4.301397 5.019442 0.000000 11 H 2.130071 4.133394 4.758467 4.204837 2.505677 12 H 2.130041 4.133221 4.758223 4.204725 2.505789 13 H 3.315522 4.758326 4.133323 2.505728 4.204721 14 H 3.315585 4.758354 4.133280 2.505734 4.204837 11 12 13 14 11 H 0.000000 12 H 1.767810 0.000000 13 H 2.271492 2.878373 0.000000 14 H 2.878263 2.271436 1.767817 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 1.283461 0.730884 0.000007 2 6 0 1.283489 -0.730832 0.000041 3 6 0 0.133615 -1.421057 -0.000027 4 6 0 -1.217616 -0.771436 -0.000029 5 6 0 -1.217647 0.771386 0.000055 6 6 0 0.133554 1.421063 -0.000055 7 1 0 2.253415 1.223401 -0.000009 8 1 0 2.253464 -1.223311 0.000075 9 1 0 0.116638 -2.509718 -0.000093 10 1 0 0.116535 2.509724 -0.000173 11 1 0 -1.783451 1.135758 -0.883737 12 1 0 -1.783194 1.135636 0.884073 13 1 0 -1.783266 -1.135734 -0.883951 14 1 0 -1.783275 -1.135800 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725843 4.9688780 2.5911672 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.425389070948 1.381170281982 0.000013099238 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 2.425443254160 -1.381072642125 0.000077349926 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 0.252495122282 -2.685408778528 -0.000051151451 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 -2.300960295116 -1.457802569125 -0.000054930903 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 -2.301020008314 1.457708482722 0.000103806092 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 0.252380947132 2.685419658375 -0.000104063782 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 4.258337337695 2.311892752880 -0.000017136380 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 4.258429514723 -2.311722853250 0.000141600615 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 0.220413263109 -4.742679890947 -0.000175873375 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 0.220219676691 4.742690829137 -0.000327051466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.370233987878 2.146270854510 -1.670021032343 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 -3.369748328471 2.146040307481 1.670655722634 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 -3.369884507386 -2.146226938850 -1.670425433735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.369901515034 -2.146351660759 1.670264549324 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 132.6255601901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317118857795E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 Alpha occ. eigenvalues -- -0.63176 -0.58840 -0.57267 -0.53431 -0.51128 Alpha occ. eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02194 0.08139 0.14679 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18271 0.19647 0.21166 0.21650 0.21907 Alpha virt. eigenvalues -- 0.22156 0.22896 0.23278 0.23633 0.24189 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 1 1 C 1S 0.35152 0.40841 0.26494 0.28544 -0.21214 2 1PX -0.12024 0.01723 -0.10939 0.00257 -0.23556 3 1PY -0.04444 -0.07204 0.18062 0.18101 0.24118 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 5 2 C 1S 0.35153 0.40846 -0.26486 -0.28543 -0.21214 6 1PX -0.12024 0.01721 0.10938 -0.00257 -0.23555 7 1PY 0.04444 0.07201 0.18063 0.18101 -0.24119 8 1PZ -0.00001 -0.00001 0.00001 0.00000 -0.00001 9 3 C 1S 0.36657 0.07025 -0.46929 -0.03204 0.36134 10 1PX 0.00524 0.23096 -0.02850 -0.31994 -0.01814 11 1PY 0.11766 0.03201 -0.00223 -0.01517 -0.14636 12 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 13 4 C 1S 0.37045 -0.39377 -0.23471 0.35690 -0.14201 14 1PX 0.08176 0.07863 -0.08395 -0.03542 0.19121 15 1PY 0.05292 -0.07248 0.14145 -0.19597 -0.16569 16 1PZ 0.00001 -0.00001 0.00000 -0.00001 -0.00001 17 5 C 1S 0.37045 -0.39380 0.23465 -0.35690 -0.14201 18 1PX 0.08176 0.07862 0.08396 0.03543 0.19120 19 1PY -0.05292 0.07246 0.14146 -0.19597 0.16570 20 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 21 6 C 1S 0.36657 0.07017 0.46931 0.03204 0.36134 22 1PX 0.00525 0.23096 0.02854 0.31994 -0.01814 23 1PY -0.11766 -0.03200 -0.00223 -0.01516 0.14636 24 1PZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 25 7 H 1S 0.10571 0.17941 0.11326 0.17625 -0.15820 26 8 H 1S 0.10571 0.17943 -0.11322 -0.17625 -0.15820 27 9 H 1S 0.11732 0.01442 -0.21505 -0.00125 0.25259 28 10 H 1S 0.11732 0.01438 0.21505 0.00125 0.25259 29 11 H 1S 0.14159 -0.18643 0.10717 -0.20499 -0.08948 30 12 H 1S 0.14159 -0.18642 0.10717 -0.20498 -0.08948 31 13 H 1S 0.14159 -0.18641 -0.10720 0.20498 -0.08948 32 14 H 1S 0.14159 -0.18641 -0.10720 0.20498 -0.08948 6 7 8 9 10 O O O O O Eigenvalues -- -0.63176 -0.58840 -0.57267 -0.53431 -0.51128 1 1 C 1S -0.03842 -0.23706 -0.00008 -0.00590 -0.02893 2 1PX -0.32838 -0.19220 -0.00007 -0.21286 0.32209 3 1PY -0.19146 -0.11179 0.00001 0.34570 0.02553 4 1PZ 0.00001 -0.00005 0.13122 -0.00004 -0.00001 5 2 C 1S -0.03842 0.23706 0.00008 -0.00590 0.02893 6 1PX -0.32839 0.19221 0.00009 -0.21285 -0.32210 7 1PY 0.19144 -0.11179 -0.00008 -0.34571 0.02553 8 1PZ 0.00000 -0.00002 0.13122 -0.00002 0.00000 9 3 C 1S -0.02606 -0.23863 -0.00008 -0.02489 0.07542 10 1PX -0.02048 0.08689 0.00003 0.41126 0.02862 11 1PY 0.35080 0.20782 0.00004 0.03214 0.46103 12 1PZ 0.00002 -0.00004 0.19973 0.00001 0.00005 13 4 C 1S -0.00950 0.18891 0.00006 0.00272 0.04301 14 1PX 0.22624 -0.20503 -0.00009 -0.27618 0.18575 15 1PY 0.15325 -0.06443 -0.00006 0.28711 0.01191 16 1PZ 0.00002 -0.00018 0.52440 0.00000 0.00007 17 5 C 1S -0.00950 -0.18891 -0.00007 0.00272 -0.04302 18 1PX 0.22625 0.20503 0.00009 -0.27617 -0.18575 19 1PY -0.15324 -0.06442 -0.00004 -0.28712 0.01191 20 1PZ 0.00002 -0.00022 0.52440 -0.00002 -0.00001 21 6 C 1S -0.02606 0.23863 0.00008 -0.02489 -0.07542 22 1PX -0.02047 -0.08689 0.00001 0.41126 -0.02864 23 1PY -0.35080 0.20782 0.00009 -0.03211 0.46103 24 1PZ 0.00003 -0.00010 0.19972 -0.00002 -0.00006 25 7 H 1S -0.26455 -0.27007 -0.00009 -0.03187 0.20256 26 8 H 1S -0.26455 0.27007 0.00012 -0.03188 -0.20256 27 9 H 1S -0.24088 -0.26601 -0.00008 -0.04551 -0.30474 28 10 H 1S -0.24088 0.26601 0.00009 -0.04550 0.30474 29 11 H 1S -0.11644 -0.17470 -0.28978 0.03576 0.05161 30 12 H 1S -0.11638 -0.17489 0.28969 0.03571 0.05156 31 13 H 1S -0.11642 0.17489 -0.28967 0.03574 -0.05162 32 14 H 1S -0.11640 0.17470 0.28981 0.03573 -0.05154 11 12 13 14 15 O O O O O Eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 1 1 C 1S -0.06510 -0.00001 -0.03672 -0.01112 0.00002 2 1PX 0.23979 0.00003 -0.29519 0.02431 -0.00005 3 1PY 0.26504 0.00004 0.01118 0.35460 -0.00048 4 1PZ -0.00001 0.11385 -0.00003 0.00078 0.55465 5 2 C 1S -0.06510 0.00001 0.03671 -0.01112 0.00002 6 1PX 0.23979 -0.00004 0.29519 0.02434 -0.00006 7 1PY -0.26503 -0.00004 0.01120 -0.35460 0.00051 8 1PZ 0.00000 -0.11385 -0.00001 0.00081 0.55465 9 3 C 1S 0.01805 0.00000 0.02752 -0.00931 0.00002 10 1PX -0.10729 0.00004 -0.37386 -0.02904 0.00002 11 1PY 0.03551 0.00008 0.09778 0.31381 -0.00047 12 1PZ -0.00001 -0.24353 -0.00003 0.00058 0.37710 13 4 C 1S 0.09149 0.00001 0.01192 -0.00075 0.00001 14 1PX 0.31566 -0.00002 0.39001 0.06309 -0.00007 15 1PY 0.37498 -0.00003 -0.02923 -0.39110 0.00059 16 1PZ -0.00001 -0.49063 -0.00003 -0.00022 -0.15978 17 5 C 1S 0.09150 -0.00001 -0.01192 -0.00075 0.00000 18 1PX 0.31567 0.00003 -0.39001 0.06307 -0.00012 19 1PY -0.37496 0.00003 -0.02926 0.39110 -0.00058 20 1PZ -0.00002 0.49064 0.00005 -0.00029 -0.15978 21 6 C 1S 0.01805 -0.00001 -0.02752 -0.00932 0.00001 22 1PX -0.10730 0.00001 0.37386 -0.02901 0.00006 23 1PY -0.03551 0.00005 0.09781 -0.31381 0.00050 24 1PZ -0.00001 0.24353 -0.00003 0.00057 0.37709 25 7 H 1S 0.22231 0.00003 -0.24467 0.15147 -0.00023 26 8 H 1S 0.22230 -0.00001 0.24467 0.15148 -0.00022 27 9 H 1S -0.01850 -0.00006 -0.06180 -0.28561 0.00041 28 10 H 1S -0.01849 0.00001 0.06181 -0.28561 0.00042 29 11 H 1S -0.16817 -0.30576 0.14918 0.07985 0.11085 30 12 H 1S -0.16811 0.30582 0.14917 0.07943 -0.11109 31 13 H 1S -0.16812 0.30581 -0.14917 0.07977 0.11085 32 14 H 1S -0.16816 -0.30576 -0.14920 0.07949 -0.11110 16 17 18 19 20 O V V V V Eigenvalues -- -0.32193 0.02194 0.08139 0.14679 0.15332 1 1 C 1S 0.00000 0.00000 -0.00001 -0.03029 0.01403 2 1PX -0.00001 0.00001 0.00001 -0.02219 0.11313 3 1PY 0.00002 -0.00003 -0.00001 0.19247 -0.01560 4 1PZ 0.42018 -0.41786 -0.55612 0.00002 0.00000 5 2 C 1S 0.00000 0.00000 0.00002 0.03029 0.01403 6 1PX 0.00002 0.00002 -0.00003 0.02218 0.11313 7 1PY 0.00000 0.00001 0.00002 0.19247 0.01561 8 1PZ -0.42017 -0.41786 0.55613 -0.00002 0.00001 9 3 C 1S 0.00000 0.00000 0.00000 0.07104 -0.19168 10 1PX 0.00001 -0.00002 0.00000 -0.09301 0.40144 11 1PY 0.00003 -0.00003 0.00003 0.16023 -0.15584 12 1PZ -0.50412 0.55931 -0.42644 0.00002 0.00000 13 4 C 1S 0.00001 0.00001 0.00001 0.14005 0.13116 14 1PX 0.00001 0.00000 -0.00001 -0.09013 0.42611 15 1PY 0.00001 0.00002 0.00003 0.59501 -0.10886 16 1PZ 0.17216 -0.02268 -0.00042 0.00002 -0.00001 17 5 C 1S -0.00001 0.00000 0.00000 -0.14005 0.13115 18 1PX -0.00001 0.00000 0.00001 0.09009 0.42609 19 1PY -0.00001 0.00000 0.00002 0.59501 0.10890 20 1PZ -0.17216 -0.02268 0.00042 0.00002 -0.00006 21 6 C 1S 0.00000 0.00000 0.00000 -0.07104 -0.19168 22 1PX 0.00000 0.00001 0.00001 0.09300 0.40142 23 1PY 0.00005 0.00006 0.00005 0.16023 0.15586 24 1PZ 0.50413 0.55931 0.42643 -0.00006 -0.00002 25 7 H 1S -0.00001 -0.00001 0.00000 -0.06973 -0.16235 26 8 H 1S 0.00001 0.00000 0.00000 0.06974 -0.16235 27 9 H 1S 0.00000 0.00000 0.00002 0.16812 0.00617 28 10 H 1S 0.00000 -0.00001 -0.00001 -0.16812 0.00617 29 11 H 1S 0.14083 0.07762 0.06660 -0.06036 0.11741 30 12 H 1S -0.14086 -0.07765 -0.06662 -0.06033 0.11741 31 13 H 1S -0.14084 0.07763 -0.06661 0.06034 0.11739 32 14 H 1S 0.14084 -0.07764 0.06661 0.06035 0.11743 21 22 23 24 25 V V V V V Eigenvalues -- 0.17131 0.18271 0.19647 0.21166 0.21650 1 1 C 1S -0.19916 -0.14114 -0.00003 -0.09583 -0.20533 2 1PX 0.05252 -0.12067 0.00004 0.43973 -0.00826 3 1PY 0.39412 0.39394 0.00000 -0.06830 -0.10522 4 1PZ -0.00001 -0.00002 0.02317 0.00001 0.00002 5 2 C 1S 0.19916 0.14115 0.00000 -0.09580 -0.20531 6 1PX -0.05253 0.12065 0.00000 0.43972 -0.00827 7 1PY 0.39411 0.39394 0.00001 0.06831 0.10522 8 1PZ -0.00001 0.00000 0.02317 0.00002 -0.00002 9 3 C 1S 0.10775 -0.15065 0.00001 0.35832 -0.07714 10 1PX -0.18590 0.35419 -0.00001 0.15047 0.07230 11 1PY 0.16085 0.01706 0.00003 0.18587 0.35121 12 1PZ 0.00001 0.00002 -0.07130 0.00001 0.00007 13 4 C 1S -0.25096 0.11307 -0.00001 -0.07996 -0.20930 14 1PX -0.30498 0.31938 -0.00004 -0.10781 0.08388 15 1PY -0.23326 -0.09947 -0.00002 0.04758 0.08416 16 1PZ -0.00002 0.00002 0.44604 -0.00003 -0.00029 17 5 C 1S 0.25096 -0.11307 0.00002 -0.07997 -0.20930 18 1PX 0.30499 -0.31938 0.00010 -0.10781 0.08388 19 1PY -0.23325 -0.09948 -0.00002 -0.04758 -0.08416 20 1PZ -0.00009 0.00006 0.44606 0.00001 0.00024 21 6 C 1S -0.10775 0.15065 -0.00001 0.35834 -0.07712 22 1PX 0.18590 -0.35420 0.00006 0.15050 0.07232 23 1PY 0.16086 0.01705 -0.00003 -0.18587 -0.35122 24 1PZ -0.00001 -0.00001 -0.07130 0.00002 0.00001 25 7 H 1S -0.09008 0.05950 -0.00001 -0.27872 0.20306 26 8 H 1S 0.09007 -0.05950 0.00000 -0.27874 0.20305 27 9 H 1S 0.08552 0.17106 0.00002 -0.09181 0.37522 28 10 H 1S -0.08552 -0.17106 0.00003 -0.09182 0.37522 29 11 H 1S 0.04674 -0.04690 0.38433 0.02000 0.19024 30 12 H 1S 0.04681 -0.04694 -0.38434 0.02000 0.18984 31 13 H 1S -0.04678 0.04694 0.38432 0.01997 0.18981 32 14 H 1S -0.04676 0.04690 -0.38433 0.02002 0.19026 26 27 28 29 30 V V V V V Eigenvalues -- 0.21907 0.22156 0.22896 0.23278 0.23633 1 1 C 1S -0.00005 -0.37400 0.09855 0.29238 -0.00422 2 1PX -0.00001 0.08420 0.09746 0.11968 0.11812 3 1PY -0.00008 -0.13221 0.09814 -0.08860 -0.16667 4 1PZ -0.03487 0.00002 0.00000 0.00000 0.00001 5 2 C 1S -0.00019 0.37401 0.09857 -0.29238 0.00421 6 1PX 0.00003 -0.08423 0.09747 -0.11967 -0.11812 7 1PY 0.00005 -0.13222 -0.09814 -0.08861 -0.16667 8 1PZ 0.03487 -0.00001 0.00000 0.00000 -0.00001 9 3 C 1S -0.00001 -0.30101 -0.20270 -0.13926 -0.20728 10 1PX 0.00009 -0.20576 0.03143 0.11700 -0.13368 11 1PY 0.00023 -0.04275 0.24006 0.26263 0.17102 12 1PZ -0.06859 -0.00001 0.00002 0.00002 0.00001 13 4 C 1S -0.00013 0.19084 0.24594 0.17581 -0.33508 14 1PX 0.00005 -0.05482 -0.12157 -0.09306 0.18603 15 1PY 0.00003 0.00067 -0.15896 -0.12614 -0.01008 16 1PZ 0.47921 0.00004 -0.00002 -0.00003 0.00000 17 5 C 1S -0.00013 -0.19083 0.24594 -0.17580 0.33509 18 1PX -0.00001 0.05482 -0.12158 0.09306 -0.18603 19 1PY -0.00003 0.00067 0.15896 -0.12614 -0.01008 20 1PZ -0.47920 -0.00006 0.00000 0.00002 0.00002 21 6 C 1S -0.00006 0.30099 -0.20271 0.13926 0.20728 22 1PX 0.00001 0.20575 0.03145 -0.11701 0.13368 23 1PY -0.00017 -0.04271 -0.24007 0.26261 0.17103 24 1PZ 0.06859 0.00001 0.00002 -0.00003 -0.00002 25 7 H 1S 0.00008 0.27807 -0.18823 -0.26397 -0.02000 26 8 H 1S 0.00014 -0.27805 -0.18825 0.26397 0.02001 27 9 H 1S 0.00021 0.18647 0.35217 0.31446 0.26581 28 10 H 1S 0.00020 -0.18648 0.35218 -0.31445 -0.26581 29 11 H 1S -0.36350 0.15691 -0.23609 0.18203 -0.27398 30 12 H 1S 0.36373 0.15699 -0.23604 0.18196 -0.27397 31 13 H 1S 0.36374 -0.15693 -0.23607 -0.18203 0.27397 32 14 H 1S -0.36351 -0.15699 -0.23606 -0.18198 0.27396 31 32 V V Eigenvalues -- 0.24189 0.24205 1 1 C 1S 0.06416 -0.31217 2 1PX -0.45496 -0.05326 3 1PY -0.14357 -0.23866 4 1PZ 0.00000 0.00001 5 2 C 1S -0.06365 -0.31229 6 1PX 0.45505 -0.05251 7 1PY -0.14394 0.23843 8 1PZ 0.00002 0.00000 9 3 C 1S 0.15166 0.12758 10 1PX 0.07806 0.27280 11 1PY 0.28738 -0.00756 12 1PZ 0.00002 0.00001 13 4 C 1S -0.07005 0.22616 14 1PX -0.11673 -0.06710 15 1PY -0.04561 -0.13623 16 1PZ -0.00002 -0.00001 17 5 C 1S 0.06967 0.22627 18 1PX 0.11684 -0.06691 19 1PY -0.04583 0.13615 20 1PZ 0.00001 0.00000 21 6 C 1S -0.15186 0.12732 22 1PX -0.07852 0.27266 23 1PY 0.28736 0.00804 24 1PZ -0.00003 0.00000 25 7 H 1S 0.34378 0.32819 26 8 H 1S -0.34431 0.32762 27 9 H 1S 0.13104 -0.08318 28 10 H 1S -0.13090 -0.08339 29 11 H 1S 0.01340 -0.17812 30 12 H 1S 0.01335 -0.17810 31 13 H 1S -0.01309 -0.17814 32 14 H 1S -0.01307 -0.17813 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10258 2 1PX 0.06314 1.04254 3 1PY 0.02557 0.03174 0.99230 4 1PZ 0.00000 0.00000 0.00000 1.02873 5 2 C 1S 0.26247 -0.01221 -0.47390 0.00002 1.10258 6 1PX -0.01223 0.08337 0.00329 -0.00001 0.06315 7 1PY 0.47390 -0.00326 -0.67764 0.00004 -0.02556 8 1PZ 0.00000 -0.00001 0.00001 0.27070 0.00001 9 3 C 1S 0.00175 0.00653 0.00402 0.00000 0.32208 10 1PX -0.00177 0.01110 0.01979 0.00000 0.42453 11 1PY -0.01020 -0.01024 0.01657 0.00000 0.27426 12 1PZ 0.00000 0.00000 0.00001 -0.00836 0.00003 13 4 C 1S -0.02569 0.01441 0.01343 0.00001 0.00135 14 1PX -0.02292 0.00280 0.02901 0.00000 -0.00917 15 1PY -0.01191 0.01851 -0.01845 0.00002 -0.00205 16 1PZ 0.00000 0.00000 0.00000 -0.00666 0.00000 17 5 C 1S 0.00135 0.01195 0.00412 0.00000 -0.02569 18 1PX -0.00917 0.03000 -0.01278 0.00000 -0.02292 19 1PY 0.00205 0.01699 0.00748 0.00000 0.01190 20 1PZ 0.00000 0.00000 -0.00001 -0.07258 0.00000 21 6 C 1S 0.32208 -0.44662 0.25064 -0.00002 0.00175 22 1PX 0.42454 -0.40963 0.32470 -0.00002 -0.00177 23 1PY -0.27424 0.32978 -0.07061 0.00010 0.01020 24 1PZ 0.00003 -0.00004 0.00006 0.94982 0.00000 25 7 H 1S 0.57130 0.71147 0.36295 -0.00002 -0.01851 26 8 H 1S -0.01851 0.00171 0.02301 0.00000 0.57130 27 9 H 1S 0.04853 -0.00243 -0.07786 0.00001 -0.01876 28 10 H 1S -0.01876 0.01862 -0.00664 0.00000 0.04853 29 11 H 1S 0.02259 -0.02600 0.01731 0.09578 0.00517 30 12 H 1S 0.02258 -0.02598 0.01729 -0.09581 0.00517 31 13 H 1S 0.00517 -0.00168 -0.00183 -0.00166 0.02258 32 14 H 1S 0.00517 -0.00168 -0.00183 0.00166 0.02258 6 7 8 9 10 6 1PX 1.04254 7 1PY -0.03174 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S -0.44661 -0.25065 -0.00002 1.11247 10 1PX -0.40960 -0.32471 -0.00006 -0.01003 0.97385 11 1PY -0.32980 -0.07064 -0.00006 -0.06066 0.00677 12 1PZ -0.00007 -0.00003 0.94982 0.00000 0.00000 13 4 C 1S 0.01195 -0.00412 0.00000 0.23173 -0.37844 14 1PX 0.03000 0.01278 0.00000 0.44975 -0.56676 15 1PY -0.01699 0.00748 0.00000 -0.18185 0.27388 16 1PZ 0.00000 0.00000 -0.07258 0.00000 0.00000 17 5 C 1S 0.01441 -0.01343 0.00000 0.00296 -0.00121 18 1PX 0.00280 -0.02901 0.00000 -0.00706 0.01157 19 1PY -0.01851 -0.01845 -0.00001 0.00331 -0.01653 20 1PZ 0.00000 0.00000 -0.00666 0.00000 0.00000 21 6 C 1S 0.00653 -0.00402 0.00000 -0.02616 0.01089 22 1PX 0.01110 -0.01980 0.00000 0.01089 -0.03142 23 1PY 0.01024 0.01657 0.00000 0.01827 -0.00833 24 1PZ 0.00000 -0.00001 -0.00836 0.00000 0.00001 25 7 H 1S 0.00171 -0.02301 0.00000 0.03734 0.04621 26 8 H 1S 0.71149 -0.36293 0.00002 -0.01946 -0.01052 27 9 H 1S 0.01862 0.00664 0.00000 0.56956 -0.01268 28 10 H 1S -0.00243 0.07786 0.00000 0.01054 -0.00390 29 11 H 1S -0.00168 0.00183 -0.00166 0.02165 -0.02968 30 12 H 1S -0.00168 0.00183 0.00166 0.02164 -0.02967 31 13 H 1S -0.02599 -0.01731 0.09579 -0.00225 -0.00184 32 14 H 1S -0.02598 -0.01730 -0.09580 -0.00225 -0.00184 11 12 13 14 15 11 1PY 1.05131 12 1PZ 0.00000 0.99108 13 4 C 1S 0.21380 -0.00001 1.08214 14 1PX 0.33507 -0.00001 -0.04185 1.03492 15 1PY -0.05274 -0.00001 -0.01909 0.03019 0.99709 16 1PZ -0.00001 0.15435 0.00000 0.00000 0.00000 17 5 C 1S -0.00766 0.00000 0.20162 0.03427 0.44149 18 1PX 0.00752 0.00000 0.03429 0.08712 0.03388 19 1PY 0.02034 0.00000 -0.44149 -0.03385 -0.74285 20 1PZ 0.00000 0.02359 -0.00003 0.00000 -0.00005 21 6 C 1S -0.01827 0.00000 0.00296 -0.00706 -0.00331 22 1PX 0.00833 0.00000 -0.00121 0.01157 0.01653 23 1PY 0.01083 -0.00003 0.00766 -0.00752 0.02034 24 1PZ 0.00002 -0.26271 0.00000 0.00000 -0.00001 25 7 H 1S 0.02669 0.00001 0.00947 0.00601 0.00335 26 8 H 1S -0.01494 0.00000 0.04503 0.07871 -0.03043 27 9 H 1S -0.80054 -0.00004 -0.02293 -0.02967 0.00648 28 10 H 1S 0.00475 0.00000 0.03337 0.00261 0.06592 29 11 H 1S 0.01606 -0.02510 -0.00602 -0.00517 -0.00620 30 12 H 1S 0.01605 0.02511 -0.00602 -0.00517 -0.00619 31 13 H 1S -0.00358 -0.03897 0.50333 -0.41261 -0.25756 32 14 H 1S -0.00358 0.03897 0.50332 -0.41262 -0.25761 16 17 18 19 20 16 1PZ 1.14177 17 5 C 1S 0.00002 1.08214 18 1PX 0.00000 -0.04185 1.03492 19 1PY -0.00004 0.01909 -0.03019 0.99709 20 1PZ 0.06033 0.00000 0.00001 -0.00001 1.14178 21 6 C 1S 0.00000 0.23173 0.44975 0.18187 -0.00004 22 1PX 0.00000 -0.37843 -0.56673 -0.27390 0.00007 23 1PY 0.00000 -0.21382 -0.33509 -0.05277 0.00004 24 1PZ 0.02359 0.00002 0.00004 0.00003 0.15435 25 7 H 1S 0.00000 0.04503 0.07871 0.03043 -0.00001 26 8 H 1S 0.00000 0.00947 0.00601 -0.00335 0.00000 27 9 H 1S 0.00000 0.03337 0.00262 -0.06592 0.00000 28 10 H 1S 0.00000 -0.02293 -0.02967 -0.00648 0.00000 29 11 H 1S 0.00921 0.50333 -0.41273 0.25762 -0.68782 30 12 H 1S -0.00922 0.50332 -0.41253 0.25752 0.68797 31 13 H 1S -0.68791 -0.00602 -0.00517 0.00620 0.00922 32 14 H 1S 0.68788 -0.00602 -0.00517 0.00619 -0.00921 21 22 23 24 25 21 6 C 1S 1.11247 22 1PX -0.01003 0.97385 23 1PY 0.06066 -0.00677 1.05131 24 1PZ -0.00001 0.00000 0.00000 0.99108 25 7 H 1S -0.01946 -0.01052 0.01494 0.00000 0.85896 26 8 H 1S 0.03734 0.04621 -0.02669 0.00000 -0.01191 27 9 H 1S 0.01054 -0.00390 -0.00475 0.00000 -0.01303 28 10 H 1S 0.56956 -0.01271 0.80054 -0.00008 -0.01568 29 11 H 1S -0.00225 -0.00184 0.00358 -0.03896 -0.00564 30 12 H 1S -0.00224 -0.00184 0.00359 0.03898 -0.00563 31 13 H 1S 0.02164 -0.02967 -0.01606 -0.02510 0.00571 32 14 H 1S 0.02165 -0.02968 -0.01606 0.02511 0.00570 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S -0.01568 0.86695 28 10 H 1S -0.01303 0.01217 0.86695 29 11 H 1S 0.00571 -0.00626 -0.00132 0.86166 30 12 H 1S 0.00570 -0.00626 -0.00131 0.02323 0.86165 31 13 H 1S -0.00564 -0.00131 -0.00626 -0.02762 0.04071 32 14 H 1S -0.00564 -0.00132 -0.00626 0.04069 -0.02762 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.02323 0.86165 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10258 2 1PX 0.00000 1.04254 3 1PY 0.00000 0.00000 0.99230 4 1PZ 0.00000 0.00000 0.00000 1.02873 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10258 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 1.04254 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.11247 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97385 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 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14 1PX 0.00000 0.00000 0.00000 1.03492 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99709 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 1.14177 17 5 C 1S 0.00000 1.08214 18 1PX 0.00000 0.00000 1.03492 19 1PY 0.00000 0.00000 0.00000 0.99709 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.14178 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 1.11247 22 1PX 0.00000 0.97385 23 1PY 0.00000 0.00000 1.05131 24 1PZ 0.00000 0.00000 0.00000 0.99108 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85896 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 0.85896 27 9 H 1S 0.00000 0.86695 28 10 H 1S 0.00000 0.00000 0.86695 29 11 H 1S 0.00000 0.00000 0.00000 0.86166 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86165 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 0.86165 32 14 H 1S 0.00000 0.86165 Gross orbital populations: 1 1 1 C 1S 1.10258 2 1PX 1.04254 3 1PY 0.99230 4 1PZ 1.02873 5 2 C 1S 1.10258 6 1PX 1.04254 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.11247 10 1PX 0.97385 11 1PY 1.05131 12 1PZ 0.99108 13 4 C 1S 1.08214 14 1PX 1.03492 15 1PY 0.99709 16 1PZ 1.14177 17 5 C 1S 1.08214 18 1PX 1.03492 19 1PY 0.99709 20 1PZ 1.14178 21 6 C 1S 1.11247 22 1PX 0.97385 23 1PY 1.05131 24 1PZ 0.99108 25 7 H 1S 0.85896 26 8 H 1S 0.85896 27 9 H 1S 0.86695 28 10 H 1S 0.86695 29 11 H 1S 0.86166 30 12 H 1S 0.86165 31 13 H 1S 0.86165 32 14 H 1S 0.86165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128705 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 0.858965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866951 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861653 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 0.861655 0.000000 14 H 0.000000 0.861655 Mulliken charges: 1 1 C -0.166149 2 C -0.166149 3 C -0.128706 4 C -0.255920 5 C -0.255921 6 C -0.128705 7 H 0.141035 8 H 0.141035 9 H 0.133049 10 H 0.133049 11 H 0.138343 12 H 0.138347 13 H 0.138345 14 H 0.138345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025114 2 C -0.025114 3 C 0.004343 4 C 0.020771 5 C 0.020770 6 C 0.004344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255601901D+02 E-N=-2.257197564502D+02 KE=-1.967253569488D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071446 -1.079932 2 O -0.953808 -0.963454 3 O -0.949349 -0.950589 4 O -0.798433 -0.790395 5 O -0.760411 -0.751763 6 O -0.631762 -0.617144 7 O -0.588400 -0.618627 8 O -0.572668 -0.574429 9 O -0.534307 -0.461582 10 O -0.511280 -0.498054 11 O -0.484569 -0.473054 12 O -0.460508 -0.478087 13 O -0.428075 -0.412365 14 O -0.417007 -0.408644 15 O -0.413748 -0.414129 16 O -0.321933 -0.344019 17 V 0.021941 -0.264830 18 V 0.081393 -0.224238 19 V 0.146786 -0.178852 20 V 0.153323 -0.187399 21 V 0.171308 -0.182272 22 V 0.182715 -0.160284 23 V 0.196470 -0.237321 24 V 0.211661 -0.179235 25 V 0.216504 -0.223721 26 V 0.219074 -0.211387 27 V 0.221559 -0.227487 28 V 0.228963 -0.227933 29 V 0.232781 -0.216086 30 V 0.236328 -0.211998 31 V 0.241890 -0.158231 32 V 0.242054 -0.192536 Total kinetic energy from orbitals=-1.967253569488D+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 0.000083122 0.000143979 -0.000000991 2 6 0.000087168 -0.000141980 -0.000001076 3 6 -0.000097624 -0.000024167 -0.000000255 4 6 -0.000235141 -0.000106340 0.000001455 5 6 -0.000236586 0.000106707 0.000002560 6 6 -0.000092977 0.000022686 -0.000000260 7 1 0.000031184 -0.000022750 -0.000000404 8 1 0.000031277 0.000022956 0.000000109 9 1 0.000013784 -0.000003116 0.000001422 10 1 0.000013699 0.000002650 0.000001414 11 1 0.000100901 -0.000047633 -0.000027875 12 1 0.000100687 -0.000046986 0.000025683 13 1 0.000100645 0.000047434 -0.000027424 14 1 0.000099859 0.000046561 0.000025642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236586 RMS 0.000079312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133121 RMS 0.000035744 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 --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02381 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09923 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27846 0.31400 0.32201 Eigenvalues --- 0.32509 0.32509 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-6.70785843D-07 EMin= 4.45610972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022434 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00013 0.00000 0.00034 0.00034 2.76259 R2 2.53437 0.00010 0.00000 0.00018 0.00018 2.53455 R3 2.05571 0.00002 0.00000 0.00005 0.00005 2.05576 R4 2.53436 0.00011 0.00000 0.00018 0.00018 2.53455 R5 2.05571 0.00002 0.00000 0.00005 0.00005 2.05576 R6 2.83322 0.00004 0.00000 0.00012 0.00012 2.83335 R7 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R8 2.91551 0.00003 0.00000 0.00012 0.00012 2.91563 R9 2.09921 -0.00004 0.00000 -0.00014 -0.00014 2.09907 R10 2.09921 -0.00005 0.00000 -0.00014 -0.00014 2.09907 R11 2.83322 0.00004 0.00000 0.00012 0.00012 2.83334 R12 2.09920 -0.00004 0.00000 -0.00014 -0.00014 2.09907 R13 2.09922 -0.00005 0.00000 -0.00014 -0.00014 2.09908 R14 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 A1 2.11139 -0.00003 0.00000 -0.00012 -0.00012 2.11127 A2 2.04062 -0.00002 0.00000 -0.00016 -0.00016 2.04046 A3 2.13118 0.00005 0.00000 0.00028 0.00028 2.13145 A4 2.11139 -0.00003 0.00000 -0.00012 -0.00012 2.11127 A5 2.04062 -0.00002 0.00000 -0.00016 -0.00016 2.04046 A6 2.13117 0.00005 0.00000 0.00028 0.00028 2.13145 A7 2.15284 0.00002 0.00000 0.00015 0.00015 2.15300 A8 2.12700 -0.00002 0.00000 -0.00017 -0.00017 2.12683 A9 2.00334 0.00000 0.00000 0.00001 0.00001 2.00335 A10 2.01896 0.00001 0.00000 -0.00004 -0.00004 2.01892 A11 1.89318 -0.00002 0.00000 -0.00035 -0.00035 1.89283 A12 1.89316 -0.00002 0.00000 -0.00034 -0.00034 1.89282 A13 1.90496 -0.00001 0.00000 -0.00013 -0.00013 1.90483 A14 1.90493 -0.00001 0.00000 -0.00011 -0.00011 1.90481 A15 1.84033 0.00006 0.00000 0.00108 0.00108 1.84141 A16 2.01896 0.00001 0.00000 -0.00004 -0.00004 2.01892 A17 1.90496 -0.00001 0.00000 -0.00013 -0.00013 1.90483 A18 1.90493 -0.00001 0.00000 -0.00011 -0.00011 1.90482 A19 1.89320 -0.00002 0.00000 -0.00035 -0.00035 1.89284 A20 1.89315 -0.00002 0.00000 -0.00034 -0.00034 1.89281 A21 1.84032 0.00006 0.00000 0.00109 0.00109 1.84141 A22 2.15284 0.00002 0.00000 0.00016 0.00016 2.15300 A23 2.12700 -0.00002 0.00000 -0.00017 -0.00017 2.12683 A24 2.00335 0.00000 0.00000 0.00001 0.00001 2.00336 D1 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D2 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D3 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D4 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D5 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D6 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D7 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D8 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D10 3.14150 0.00000 0.00000 0.00004 0.00004 3.14153 D11 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D12 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D13 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D14 2.14633 -0.00003 0.00000 -0.00052 -0.00052 2.14581 D15 -2.14627 0.00003 0.00000 0.00039 0.00039 -2.14588 D16 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D17 -0.99526 -0.00003 0.00000 -0.00052 -0.00052 -0.99578 D18 0.99533 0.00003 0.00000 0.00040 0.00040 0.99572 D19 0.00014 0.00000 0.00000 0.00002 0.00002 0.00015 D20 2.14026 -0.00003 0.00000 -0.00058 -0.00058 2.13968 D21 -2.13991 0.00003 0.00000 0.00058 0.00058 -2.13932 D22 -2.13997 0.00003 0.00000 0.00061 0.00061 -2.13936 D23 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D24 2.00317 0.00006 0.00000 0.00118 0.00118 2.00435 D25 2.14019 -0.00003 0.00000 -0.00055 -0.00055 2.13964 D26 -2.00287 -0.00006 0.00000 -0.00115 -0.00115 -2.00402 D27 0.00015 0.00000 0.00000 0.00002 0.00002 0.00016 D28 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D29 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D30 -2.14654 0.00003 0.00000 0.00051 0.00051 -2.14604 D31 0.99507 0.00003 0.00000 0.00051 0.00051 0.99557 D32 2.14607 -0.00003 0.00000 -0.00041 -0.00041 2.14566 D33 -0.99550 -0.00003 0.00000 -0.00042 -0.00042 -0.99592 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.353711D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3411 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4993 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5428 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1109 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1109 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4993 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1109 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1109 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9191 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.1074 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9736 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9191 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.1073 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.3487 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.8682 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.7831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.6777 -DE/DX = 0.0 ! ! A11 A(3,4,13) 108.4712 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4699 -DE/DX = 0.0 ! ! A13 A(5,4,13) 109.1461 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.1444 -DE/DX = 0.0 ! ! A15 A(13,4,14) 105.4432 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 115.6777 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.1461 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.1446 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4722 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.4693 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.4425 -DE/DX = 0.0001 ! ! A22 A(1,6,5) 123.3487 -DE/DX = 0.0 ! ! A23 A(1,6,10) 121.868 -DE/DX = 0.0 ! ! A24 A(5,6,10) 114.7833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9955 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9943 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9959 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0051 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9979 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 122.9756 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -122.9725 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D17 D(9,3,4,13) -57.0239 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 57.028 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0077 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.628 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -122.6076 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) -122.6113 -DE/DX = 0.0 ! ! D23 D(13,4,5,11) 0.009 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 114.7734 -DE/DX = 0.0001 ! ! D25 D(14,4,5,6) 122.6236 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.7561 -DE/DX = -0.0001 ! ! D27 D(14,4,5,12) 0.0083 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0114 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 179.9896 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -122.9879 -DE/DX = 0.0 ! ! D31 D(11,5,6,10) 57.0131 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 122.9608 -DE/DX = 0.0 ! ! D33 D(12,5,6,10) -57.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456811 0.297557 -0.140510 2 6 0 -2.456781 -1.164159 -0.140476 3 6 0 -3.606655 -1.854385 -0.140544 4 6 0 -4.957886 -1.204765 -0.140546 5 6 0 -4.957919 0.338057 -0.140462 6 6 0 -3.606718 0.987735 -0.140572 7 1 0 -1.486857 0.790075 -0.140526 8 1 0 -1.486806 -1.656637 -0.140442 9 1 0 -3.623631 -2.943046 -0.140610 10 1 0 -3.623738 2.076396 -0.140690 11 1 0 -5.523723 0.702428 -1.024254 12 1 0 -5.523466 0.702306 0.743556 13 1 0 -5.523536 -1.569064 -1.024468 14 1 0 -5.523545 -1.569130 0.743349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341131 2.439878 2.842120 2.575405 1.499275 7 H 1.087835 2.181693 3.389205 4.003427 3.500370 8 H 2.181693 1.087836 2.129052 3.500369 4.003427 9 H 3.444267 2.127435 1.088793 2.191314 3.542028 10 H 2.127437 3.444268 3.930818 3.542029 2.191315 11 H 3.217277 3.697478 3.315628 2.176809 1.110850 12 H 3.217105 3.697264 3.315489 2.176795 1.110859 13 H 3.697358 3.217200 2.130062 1.110852 2.176810 14 H 3.697375 3.217171 2.130048 1.110857 2.176791 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446712 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 1.088794 2.494170 4.301397 5.019442 0.000000 11 H 2.130071 4.133394 4.758467 4.204837 2.505677 12 H 2.130041 4.133221 4.758223 4.204725 2.505789 13 H 3.315522 4.758326 4.133323 2.505728 4.204721 14 H 3.315585 4.758354 4.133280 2.505734 4.204837 11 12 13 14 11 H 0.000000 12 H 1.767810 0.000000 13 H 2.271492 2.878373 0.000000 14 H 2.878263 2.271436 1.767817 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 1.283461 0.730884 0.000007 2 6 0 1.283489 -0.730832 0.000041 3 6 0 0.133615 -1.421057 -0.000027 4 6 0 -1.217616 -0.771436 -0.000029 5 6 0 -1.217647 0.771386 0.000055 6 6 0 0.133554 1.421063 -0.000055 7 1 0 2.253415 1.223401 -0.000009 8 1 0 2.253464 -1.223311 0.000075 9 1 0 0.116638 -2.509718 -0.000093 10 1 0 0.116535 2.509724 -0.000173 11 1 0 -1.783451 1.135758 -0.883737 12 1 0 -1.783194 1.135636 0.884073 13 1 0 -1.783266 -1.135734 -0.883951 14 1 0 -1.783275 -1.135800 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725843 4.9688780 2.5911672 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C6H8|XZ9215|25-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-2.45681116,0.29755676,-0.14050987|C ,-2.45678116,-1.16415924,-0.14047587|C,-3.60665516,-1.85438524,-0.1405 4387|C,-4.95788616,-1.20476524,-0.14054587|C,-4.95791916,0.33805676,-0 .14046187|C,-3.60671816,0.98773476,-0.14057187|H,-1.48685716,0.7900747 6,-0.14052587|H,-1.48680616,-1.65663724,-0.14044187|H,-3.62363116,-2.9 4304624,-0.14060987|H,-3.62373816,2.07639576,-0.14068987|H,-5.52372316 ,0.70242776,-1.02425387|H,-5.52346616,0.70230576,0.74355613|H,-5.52353 616,-1.56906424,-1.02446787|H,-5.52354516,-1.56913024,0.74334913||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0317119|RMSD=4.091e-009|RMSF=7.931 e-005|Dipole=-0.3322238,-0.0000053,0.0000165|PG=C01 [X(C6H8)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 18:24:39 2018. 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: "H:\computaional year 3\exercise 2\cyclohexadiene pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.45681116,0.29755676,-0.14050987 C,0,-2.45678116,-1.16415924,-0.14047587 C,0,-3.60665516,-1.85438524,-0.14054387 C,0,-4.95788616,-1.20476524,-0.14054587 C,0,-4.95791916,0.33805676,-0.14046187 C,0,-3.60671816,0.98773476,-0.14057187 H,0,-1.48685716,0.79007476,-0.14052587 H,0,-1.48680616,-1.65663724,-0.14044187 H,0,-3.62363116,-2.94304624,-0.14060987 H,0,-3.62373816,2.07639576,-0.14068987 H,0,-5.52372316,0.70242776,-1.02425387 H,0,-5.52346616,0.70230576,0.74355613 H,0,-5.52353616,-1.56906424,-1.02446787 H,0,-5.52354516,-1.56913024,0.74334913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3411 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4993 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5428 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4993 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9191 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.1074 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9736 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9191 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.1073 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.3487 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.8682 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.7831 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6777 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 108.4712 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4699 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 109.1461 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.1444 calculate D2E/DX2 analytically ! ! A15 A(13,4,14) 105.4432 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.6777 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.1461 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.1446 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4722 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 108.4693 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 105.4425 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.3487 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 121.868 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 114.7833 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9955 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0016 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0068 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9943 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9959 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0051 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9944 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9979 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0026 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 122.9756 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -122.9725 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,13) -57.0239 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 57.028 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0077 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.628 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -122.6076 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,6) -122.6113 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,11) 0.009 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,12) 114.7734 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 122.6236 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -114.7561 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,12) 0.0083 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0114 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,10) 179.9896 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -122.9879 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,10) 57.0131 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 122.9608 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,10) -57.0382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456811 0.297557 -0.140510 2 6 0 -2.456781 -1.164159 -0.140476 3 6 0 -3.606655 -1.854385 -0.140544 4 6 0 -4.957886 -1.204765 -0.140546 5 6 0 -4.957919 0.338057 -0.140462 6 6 0 -3.606718 0.987735 -0.140572 7 1 0 -1.486857 0.790075 -0.140526 8 1 0 -1.486806 -1.656637 -0.140442 9 1 0 -3.623631 -2.943046 -0.140610 10 1 0 -3.623738 2.076396 -0.140690 11 1 0 -5.523723 0.702428 -1.024254 12 1 0 -5.523466 0.702306 0.743556 13 1 0 -5.523536 -1.569064 -1.024468 14 1 0 -5.523545 -1.569130 0.743349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341131 2.439878 2.842120 2.575405 1.499275 7 H 1.087835 2.181693 3.389205 4.003427 3.500370 8 H 2.181693 1.087836 2.129052 3.500369 4.003427 9 H 3.444267 2.127435 1.088793 2.191314 3.542028 10 H 2.127437 3.444268 3.930818 3.542029 2.191315 11 H 3.217277 3.697478 3.315628 2.176809 1.110850 12 H 3.217105 3.697264 3.315489 2.176795 1.110859 13 H 3.697358 3.217200 2.130062 1.110852 2.176810 14 H 3.697375 3.217171 2.130048 1.110857 2.176791 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446712 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 1.088794 2.494170 4.301397 5.019442 0.000000 11 H 2.130071 4.133394 4.758467 4.204837 2.505677 12 H 2.130041 4.133221 4.758223 4.204725 2.505789 13 H 3.315522 4.758326 4.133323 2.505728 4.204721 14 H 3.315585 4.758354 4.133280 2.505734 4.204837 11 12 13 14 11 H 0.000000 12 H 1.767810 0.000000 13 H 2.271492 2.878373 0.000000 14 H 2.878263 2.271436 1.767817 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 1.283461 0.730884 0.000007 2 6 0 1.283489 -0.730832 0.000041 3 6 0 0.133615 -1.421057 -0.000027 4 6 0 -1.217616 -0.771436 -0.000029 5 6 0 -1.217647 0.771386 0.000055 6 6 0 0.133554 1.421063 -0.000055 7 1 0 2.253415 1.223401 -0.000009 8 1 0 2.253464 -1.223311 0.000075 9 1 0 0.116638 -2.509718 -0.000093 10 1 0 0.116535 2.509724 -0.000173 11 1 0 -1.783451 1.135758 -0.883737 12 1 0 -1.783194 1.135636 0.884073 13 1 0 -1.783266 -1.135734 -0.883951 14 1 0 -1.783275 -1.135800 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725843 4.9688780 2.5911672 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.425389070948 1.381170281982 0.000013099238 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 2.425443254160 -1.381072642125 0.000077349926 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 0.252495122282 -2.685408778528 -0.000051151451 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 -2.300960295116 -1.457802569125 -0.000054930903 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 -2.301020008314 1.457708482722 0.000103806092 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 0.252380947132 2.685419658375 -0.000104063782 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 4.258337337695 2.311892752880 -0.000017136380 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 4.258429514723 -2.311722853250 0.000141600615 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 0.220413263109 -4.742679890947 -0.000175873375 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 0.220219676691 4.742690829137 -0.000327051466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.370233987878 2.146270854510 -1.670021032343 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 -3.369748328471 2.146040307481 1.670655722634 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 -3.369884507386 -2.146226938850 -1.670425433735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.369901515034 -2.146351660759 1.670264549324 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 132.6255601901 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: "H:\computaional year 3\exercise 2\cyclohexadiene pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317118857806E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-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=3.00D-01 Max=3.30D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.19D-02 Max=2.59D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.36D-03 Max=4.97D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=6.94D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.40D-05 Max=4.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.25D-05 Max=6.33D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.61D-06 Max=8.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=2.12D-07 Max=1.15D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.39D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.32D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.64 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 -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 Alpha occ. eigenvalues -- -0.63176 -0.58840 -0.57267 -0.53431 -0.51128 Alpha occ. eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02194 0.08139 0.14679 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18271 0.19647 0.21166 0.21650 0.21907 Alpha virt. eigenvalues -- 0.22156 0.22896 0.23278 0.23633 0.24189 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 1 1 C 1S 0.35152 0.40841 0.26494 0.28544 -0.21214 2 1PX -0.12024 0.01723 -0.10939 0.00257 -0.23556 3 1PY -0.04444 -0.07204 0.18062 0.18101 0.24118 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 5 2 C 1S 0.35153 0.40846 -0.26486 -0.28543 -0.21214 6 1PX -0.12024 0.01721 0.10938 -0.00257 -0.23555 7 1PY 0.04444 0.07201 0.18063 0.18101 -0.24119 8 1PZ -0.00001 -0.00001 0.00001 0.00000 -0.00001 9 3 C 1S 0.36657 0.07025 -0.46929 -0.03204 0.36134 10 1PX 0.00524 0.23096 -0.02850 -0.31994 -0.01814 11 1PY 0.11766 0.03201 -0.00223 -0.01517 -0.14636 12 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 13 4 C 1S 0.37045 -0.39377 -0.23471 0.35690 -0.14201 14 1PX 0.08176 0.07863 -0.08395 -0.03542 0.19121 15 1PY 0.05292 -0.07248 0.14145 -0.19597 -0.16569 16 1PZ 0.00001 -0.00001 0.00000 -0.00001 -0.00001 17 5 C 1S 0.37045 -0.39380 0.23465 -0.35690 -0.14201 18 1PX 0.08176 0.07862 0.08396 0.03543 0.19120 19 1PY -0.05292 0.07246 0.14146 -0.19597 0.16570 20 1PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 21 6 C 1S 0.36657 0.07017 0.46931 0.03204 0.36134 22 1PX 0.00525 0.23096 0.02854 0.31994 -0.01814 23 1PY -0.11766 -0.03200 -0.00223 -0.01516 0.14636 24 1PZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 25 7 H 1S 0.10571 0.17941 0.11326 0.17625 -0.15820 26 8 H 1S 0.10571 0.17943 -0.11322 -0.17625 -0.15820 27 9 H 1S 0.11732 0.01442 -0.21505 -0.00125 0.25259 28 10 H 1S 0.11732 0.01438 0.21505 0.00125 0.25259 29 11 H 1S 0.14159 -0.18643 0.10717 -0.20499 -0.08948 30 12 H 1S 0.14159 -0.18642 0.10717 -0.20498 -0.08948 31 13 H 1S 0.14159 -0.18641 -0.10720 0.20498 -0.08948 32 14 H 1S 0.14159 -0.18641 -0.10720 0.20498 -0.08948 6 7 8 9 10 O O O O O Eigenvalues -- -0.63176 -0.58840 -0.57267 -0.53431 -0.51128 1 1 C 1S -0.03842 -0.23706 -0.00008 -0.00590 -0.02893 2 1PX -0.32838 -0.19220 -0.00007 -0.21286 0.32209 3 1PY -0.19146 -0.11179 0.00001 0.34570 0.02553 4 1PZ 0.00001 -0.00005 0.13122 -0.00004 -0.00001 5 2 C 1S -0.03842 0.23706 0.00008 -0.00590 0.02893 6 1PX -0.32839 0.19221 0.00009 -0.21285 -0.32210 7 1PY 0.19144 -0.11179 -0.00008 -0.34571 0.02553 8 1PZ 0.00000 -0.00002 0.13122 -0.00002 0.00000 9 3 C 1S -0.02606 -0.23863 -0.00008 -0.02489 0.07542 10 1PX -0.02048 0.08689 0.00003 0.41126 0.02862 11 1PY 0.35080 0.20782 0.00004 0.03214 0.46103 12 1PZ 0.00002 -0.00004 0.19973 0.00001 0.00005 13 4 C 1S -0.00950 0.18891 0.00006 0.00272 0.04301 14 1PX 0.22624 -0.20503 -0.00009 -0.27618 0.18575 15 1PY 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H 1S 0.00000 0.00000 0.00002 0.16812 0.00617 28 10 H 1S 0.00000 -0.00001 -0.00001 -0.16812 0.00617 29 11 H 1S 0.14083 0.07762 0.06660 -0.06036 0.11741 30 12 H 1S -0.14086 -0.07765 -0.06662 -0.06033 0.11741 31 13 H 1S -0.14084 0.07763 -0.06661 0.06034 0.11739 32 14 H 1S 0.14084 -0.07764 0.06661 0.06035 0.11743 21 22 23 24 25 V V V V V Eigenvalues -- 0.17131 0.18271 0.19647 0.21166 0.21650 1 1 C 1S -0.19916 -0.14114 -0.00003 -0.09583 -0.20533 2 1PX 0.05252 -0.12067 0.00004 0.43973 -0.00826 3 1PY 0.39412 0.39394 0.00000 -0.06830 -0.10522 4 1PZ -0.00001 -0.00002 0.02317 0.00001 0.00002 5 2 C 1S 0.19916 0.14115 0.00000 -0.09580 -0.20531 6 1PX -0.05253 0.12065 0.00000 0.43972 -0.00827 7 1PY 0.39411 0.39394 0.00001 0.06831 0.10522 8 1PZ -0.00001 0.00000 0.02317 0.00002 -0.00002 9 3 C 1S 0.10775 -0.15065 0.00001 0.35832 -0.07714 10 1PX -0.18590 0.35419 -0.00001 0.15047 0.07230 11 1PY 0.16085 0.01706 0.00003 0.18587 0.35121 12 1PZ 0.00001 0.00002 -0.07130 0.00001 0.00007 13 4 C 1S -0.25096 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0.19026 26 27 28 29 30 V V V V V Eigenvalues -- 0.21907 0.22156 0.22896 0.23278 0.23633 1 1 C 1S -0.00005 -0.37400 0.09855 0.29238 -0.00422 2 1PX -0.00001 0.08420 0.09746 0.11968 0.11812 3 1PY -0.00008 -0.13221 0.09814 -0.08860 -0.16667 4 1PZ -0.03487 0.00002 0.00000 0.00000 0.00001 5 2 C 1S -0.00019 0.37401 0.09857 -0.29238 0.00421 6 1PX 0.00003 -0.08423 0.09747 -0.11967 -0.11812 7 1PY 0.00005 -0.13222 -0.09814 -0.08861 -0.16667 8 1PZ 0.03487 -0.00001 0.00000 0.00000 -0.00001 9 3 C 1S -0.00001 -0.30101 -0.20270 -0.13926 -0.20728 10 1PX 0.00009 -0.20576 0.03143 0.11700 -0.13368 11 1PY 0.00023 -0.04275 0.24006 0.26263 0.17102 12 1PZ -0.06859 -0.00001 0.00002 0.00002 0.00001 13 4 C 1S -0.00013 0.19084 0.24594 0.17581 -0.33508 14 1PX 0.00005 -0.05482 -0.12157 -0.09306 0.18603 15 1PY 0.00003 0.00067 -0.15896 -0.12614 -0.01008 16 1PZ 0.47921 0.00004 -0.00002 -0.00003 0.00000 17 5 C 1S -0.00013 -0.19083 0.24594 -0.17580 0.33509 18 1PX -0.00001 0.05482 -0.12158 0.09306 -0.18603 19 1PY 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1PY 0.28738 -0.00756 12 1PZ 0.00002 0.00001 13 4 C 1S -0.07005 0.22616 14 1PX -0.11673 -0.06710 15 1PY -0.04561 -0.13623 16 1PZ -0.00002 -0.00001 17 5 C 1S 0.06967 0.22627 18 1PX 0.11684 -0.06691 19 1PY -0.04583 0.13615 20 1PZ 0.00001 0.00000 21 6 C 1S -0.15186 0.12732 22 1PX -0.07852 0.27266 23 1PY 0.28736 0.00804 24 1PZ -0.00003 0.00000 25 7 H 1S 0.34378 0.32818 26 8 H 1S -0.34431 0.32762 27 9 H 1S 0.13104 -0.08318 28 10 H 1S -0.13090 -0.08339 29 11 H 1S 0.01339 -0.17812 30 12 H 1S 0.01335 -0.17810 31 13 H 1S -0.01309 -0.17814 32 14 H 1S -0.01307 -0.17813 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10258 2 1PX 0.06314 1.04254 3 1PY 0.02557 0.03174 0.99230 4 1PZ 0.00000 0.00000 0.00000 1.02873 5 2 C 1S 0.26247 -0.01221 -0.47390 0.00002 1.10258 6 1PX -0.01223 0.08337 0.00329 -0.00001 0.06315 7 1PY 0.47390 -0.00326 -0.67764 0.00004 -0.02556 8 1PZ 0.00000 -0.00001 0.00001 0.27070 0.00001 9 3 C 1S 0.00175 0.00653 0.00402 0.00000 0.32208 10 1PX -0.00177 0.01110 0.01979 0.00000 0.42453 11 1PY 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0.00000 0.00000 -0.00001 25 7 H 1S 0.02669 0.00001 0.00947 0.00601 0.00335 26 8 H 1S -0.01494 0.00000 0.04503 0.07871 -0.03043 27 9 H 1S -0.80054 -0.00004 -0.02293 -0.02967 0.00648 28 10 H 1S 0.00475 0.00000 0.03337 0.00261 0.06592 29 11 H 1S 0.01606 -0.02510 -0.00602 -0.00517 -0.00620 30 12 H 1S 0.01605 0.02511 -0.00602 -0.00517 -0.00619 31 13 H 1S -0.00358 -0.03897 0.50333 -0.41261 -0.25756 32 14 H 1S -0.00358 0.03897 0.50332 -0.41262 -0.25761 16 17 18 19 20 16 1PZ 1.14177 17 5 C 1S 0.00002 1.08214 18 1PX 0.00000 -0.04185 1.03492 19 1PY -0.00004 0.01909 -0.03019 0.99709 20 1PZ 0.06033 0.00000 0.00001 -0.00001 1.14178 21 6 C 1S 0.00000 0.23173 0.44975 0.18187 -0.00004 22 1PX 0.00000 -0.37843 -0.56673 -0.27390 0.00007 23 1PY 0.00000 -0.21382 -0.33509 -0.05277 0.00004 24 1PZ 0.02359 0.00002 0.00004 0.00003 0.15435 25 7 H 1S 0.00000 0.04503 0.07871 0.03043 -0.00001 26 8 H 1S 0.00000 0.00947 0.00601 -0.00335 0.00000 27 9 H 1S 0.00000 0.03337 0.00262 -0.06592 0.00000 28 10 H 1S 0.00000 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31 13 H 1S -0.00564 -0.00131 -0.00626 -0.02762 0.04071 32 14 H 1S -0.00564 -0.00132 -0.00626 0.04069 -0.02762 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.02323 0.86165 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10258 2 1PX 0.00000 1.04254 3 1PY 0.00000 0.00000 0.99230 4 1PZ 0.00000 0.00000 0.00000 1.02873 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10258 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 1.04254 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.11247 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97385 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 1.05131 12 1PZ 0.00000 0.99108 13 4 C 1S 0.00000 0.00000 1.08214 14 1PX 0.00000 0.00000 0.00000 1.03492 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99709 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 1.14177 17 5 C 1S 0.00000 1.08214 18 1PX 0.00000 0.00000 1.03492 19 1PY 0.00000 0.00000 0.00000 0.99709 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.14178 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 1.11247 22 1PX 0.00000 0.97385 23 1PY 0.00000 0.00000 1.05131 24 1PZ 0.00000 0.00000 0.00000 0.99108 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85896 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 0.85896 27 9 H 1S 0.00000 0.86695 28 10 H 1S 0.00000 0.00000 0.86695 29 11 H 1S 0.00000 0.00000 0.00000 0.86166 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86165 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 0.86165 32 14 H 1S 0.00000 0.86165 Gross orbital populations: 1 1 1 C 1S 1.10258 2 1PX 1.04254 3 1PY 0.99230 4 1PZ 1.02873 5 2 C 1S 1.10258 6 1PX 1.04254 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.11247 10 1PX 0.97385 11 1PY 1.05131 12 1PZ 0.99108 13 4 C 1S 1.08214 14 1PX 1.03492 15 1PY 0.99709 16 1PZ 1.14177 17 5 C 1S 1.08214 18 1PX 1.03492 19 1PY 0.99709 20 1PZ 1.14178 21 6 C 1S 1.11247 22 1PX 0.97385 23 1PY 1.05131 24 1PZ 0.99108 25 7 H 1S 0.85896 26 8 H 1S 0.85896 27 9 H 1S 0.86695 28 10 H 1S 0.86695 29 11 H 1S 0.86166 30 12 H 1S 0.86165 31 13 H 1S 0.86165 32 14 H 1S 0.86165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128705 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 0.858965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866951 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861653 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 0.861655 0.000000 14 H 0.000000 0.861655 Mulliken charges: 1 1 C -0.166149 2 C -0.166149 3 C -0.128706 4 C -0.255920 5 C -0.255921 6 C -0.128705 7 H 0.141035 8 H 0.141035 9 H 0.133049 10 H 0.133049 11 H 0.138343 12 H 0.138347 13 H 0.138345 14 H 0.138345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025114 2 C -0.025114 3 C 0.004343 4 C 0.020771 5 C 0.020770 6 C 0.004344 APT charges: 1 1 C -0.191571 2 C -0.191569 3 C -0.107746 4 C -0.298580 5 C -0.298583 6 C -0.107744 7 H 0.161188 8 H 0.161188 9 H 0.154046 10 H 0.154046 11 H 0.141331 12 H 0.141329 13 H 0.141330 14 H 0.141329 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030383 2 C -0.030381 3 C 0.046300 4 C -0.015921 5 C -0.015923 6 C 0.046302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255601901D+02 E-N=-2.257197564582D+02 KE=-1.967253569361D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071446 -1.079932 2 O -0.953808 -0.963454 3 O -0.949349 -0.950589 4 O -0.798433 -0.790395 5 O -0.760411 -0.751763 6 O -0.631762 -0.617144 7 O -0.588400 -0.618627 8 O -0.572668 -0.574429 9 O -0.534307 -0.461582 10 O -0.511280 -0.498054 11 O -0.484569 -0.473054 12 O -0.460508 -0.478087 13 O -0.428075 -0.412365 14 O -0.417007 -0.408644 15 O -0.413748 -0.414129 16 O -0.321933 -0.344019 17 V 0.021941 -0.264830 18 V 0.081393 -0.224238 19 V 0.146786 -0.178852 20 V 0.153323 -0.187399 21 V 0.171308 -0.182272 22 V 0.182715 -0.160284 23 V 0.196470 -0.237321 24 V 0.211661 -0.179235 25 V 0.216504 -0.223721 26 V 0.219074 -0.211387 27 V 0.221559 -0.227487 28 V 0.228963 -0.227933 29 V 0.232781 -0.216086 30 V 0.236328 -0.211998 31 V 0.241890 -0.158231 32 V 0.242054 -0.192536 Total kinetic energy from orbitals=-1.967253569361D+01 Exact polarizability: 58.830 0.000 58.572 0.001 0.000 19.529 Approx polarizability: 46.076 0.000 39.303 0.001 0.000 13.158 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 --- -90.4599 -6.5486 -6.4289 -5.6315 -0.0019 0.0262 Low frequencies --- 0.3059 257.2809 424.4730 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0665903 1.8250092 7.5256165 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 -- -90.4592 257.2807 424.4730 Red. masses -- 1.6443 2.1012 1.9803 Frc consts -- 0.0079 0.0819 0.2102 IR Inten -- 0.0000 0.3602 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.18 3 6 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.11 4 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.11 7 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.58 8 1 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.58 9 1 0.00 0.00 0.17 0.00 0.00 -0.49 0.00 0.00 0.18 10 1 0.00 0.00 -0.17 0.00 0.00 -0.49 0.00 0.00 -0.18 11 1 -0.23 0.15 0.35 -0.22 0.01 0.20 -0.18 0.01 0.11 12 1 0.23 -0.15 0.35 0.22 -0.01 0.20 0.18 -0.01 0.11 13 1 0.23 0.15 -0.35 -0.22 -0.01 0.20 0.18 0.01 -0.11 14 1 -0.23 -0.15 -0.35 0.22 0.01 0.20 -0.18 -0.01 -0.11 4 5 6 A A A Frequencies -- 512.2752 555.5137 700.8814 Red. masses -- 5.5623 6.5989 1.0953 Frc consts -- 0.8600 1.1998 0.3170 IR Inten -- 0.4167 0.4354 119.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.19 0.00 0.23 -0.03 0.00 0.00 0.00 0.03 2 6 0.21 -0.19 0.00 0.23 0.03 0.00 0.00 0.00 0.03 3 6 0.15 -0.05 0.00 -0.01 0.39 0.00 0.00 0.00 0.01 4 6 0.22 0.22 0.00 -0.21 0.04 0.00 0.00 0.00 0.06 5 6 -0.22 0.22 0.00 -0.21 -0.04 0.00 0.00 0.00 0.06 6 6 -0.15 -0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 0.01 7 1 -0.26 -0.06 0.00 0.10 0.22 0.00 0.00 0.00 -0.30 8 1 0.26 -0.06 0.00 0.10 -0.22 0.00 0.00 0.00 -0.30 9 1 -0.11 -0.04 0.00 -0.05 0.37 0.00 0.00 0.00 -0.39 10 1 0.11 -0.04 0.00 -0.05 -0.37 0.00 0.00 0.00 -0.39 11 1 -0.27 0.18 0.02 -0.13 0.09 0.01 0.25 -0.16 -0.20 12 1 -0.27 0.18 -0.02 -0.13 0.09 -0.01 -0.25 0.16 -0.20 13 1 0.27 0.18 -0.02 -0.13 -0.09 0.01 0.25 0.16 -0.20 14 1 0.27 0.18 0.02 -0.13 -0.09 -0.01 -0.25 -0.16 -0.20 7 8 9 A A A Frequencies -- 819.8317 822.0685 864.2546 Red. masses -- 1.2757 1.2376 5.7910 Frc consts -- 0.5052 0.4928 2.5485 IR Inten -- 12.2333 0.0000 2.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.26 0.16 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.26 0.16 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 -0.28 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.18 0.11 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.18 0.11 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 -0.28 0.00 7 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.22 0.16 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.15 -0.22 0.16 0.00 9 1 0.00 0.00 -0.18 0.00 0.00 -0.61 0.10 -0.25 0.00 10 1 0.00 0.00 -0.18 0.00 0.00 0.61 -0.10 -0.25 0.00 11 1 -0.14 0.23 0.14 -0.20 0.00 0.08 -0.20 0.16 0.04 12 1 0.14 -0.23 0.14 0.20 0.00 0.08 -0.20 0.16 -0.04 13 1 -0.14 -0.23 0.14 0.20 0.00 -0.08 0.20 0.16 -0.04 14 1 0.14 0.23 0.14 -0.20 0.00 -0.08 0.20 0.16 0.04 10 11 12 A A A Frequencies -- 954.3449 957.6796 972.0412 Red. masses -- 1.3806 1.5281 3.6280 Frc consts -- 0.7408 0.8258 2.0197 IR Inten -- 0.3504 0.0000 7.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.07 -0.01 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 -0.07 0.01 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 -0.11 0.12 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 -0.07 0.20 0.22 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.07 0.20 -0.22 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.01 -0.11 -0.12 0.00 7 1 0.00 0.00 0.42 0.00 0.00 0.63 -0.15 0.12 0.00 8 1 0.00 0.00 0.41 0.00 0.00 -0.63 -0.15 -0.12 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.10 -0.43 0.13 0.00 10 1 0.00 0.00 -0.52 0.00 0.00 -0.10 -0.43 -0.13 0.00 11 1 0.01 0.14 0.04 0.18 0.00 -0.06 0.14 -0.23 -0.02 12 1 -0.01 -0.14 0.04 -0.18 0.00 -0.06 0.14 -0.23 0.02 13 1 0.01 -0.14 0.04 -0.18 0.00 0.06 0.14 0.23 -0.02 14 1 -0.01 0.14 0.04 0.18 0.00 0.06 0.14 0.23 0.02 13 14 15 A A A Frequencies -- 1019.6431 1044.4511 1076.8475 Red. masses -- 2.0344 1.8462 2.3549 Frc consts -- 1.2462 1.1866 1.6089 IR Inten -- 0.0000 19.8486 2.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.06 -0.02 0.00 0.12 0.17 0.00 2 6 0.00 0.00 -0.06 -0.06 -0.02 0.00 0.12 -0.17 0.00 3 6 0.00 0.00 0.14 -0.07 0.11 0.00 0.00 -0.11 0.00 4 6 0.00 0.00 -0.15 0.13 -0.03 0.00 -0.05 0.05 0.00 5 6 0.00 0.00 0.15 -0.13 -0.03 0.00 -0.05 -0.05 0.00 6 6 0.00 0.00 -0.14 0.07 0.11 0.00 0.00 0.11 0.00 7 1 0.00 0.00 -0.15 0.24 -0.37 0.00 0.06 0.24 0.00 8 1 0.00 0.00 0.15 -0.23 -0.37 0.00 0.06 -0.24 0.00 9 1 0.00 0.00 -0.43 -0.11 0.09 0.00 -0.58 -0.09 0.00 10 1 0.00 0.00 0.43 0.11 0.09 0.00 -0.58 0.09 0.00 11 1 0.32 -0.05 -0.13 -0.25 -0.25 0.01 -0.11 -0.08 0.02 12 1 -0.32 0.05 -0.13 -0.25 -0.25 -0.01 -0.11 -0.08 -0.02 13 1 -0.32 -0.05 0.13 0.25 -0.25 -0.01 -0.11 0.08 0.02 14 1 0.32 0.05 0.13 0.25 -0.25 0.01 -0.11 0.08 -0.02 16 17 18 A A A Frequencies -- 1149.2929 1156.0138 1179.8714 Red. masses -- 1.1092 1.0951 1.2056 Frc consts -- 0.8632 0.8622 0.9888 IR Inten -- 0.0004 0.0000 0.1086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.04 -0.07 0.00 5 6 0.00 0.00 0.04 0.00 0.00 0.06 0.04 0.07 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.02 -0.04 -0.01 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 0.61 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 -0.61 0.00 9 1 0.00 0.00 0.09 0.00 0.00 0.01 0.16 -0.01 0.00 10 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.16 0.01 0.00 11 1 0.29 0.40 0.00 -0.17 -0.47 -0.03 0.05 0.03 -0.02 12 1 -0.29 -0.40 0.00 0.17 0.47 -0.03 0.05 0.03 0.02 13 1 0.29 -0.40 0.00 0.17 -0.47 0.03 0.05 -0.03 -0.02 14 1 -0.29 0.40 0.00 -0.17 0.47 0.03 0.05 -0.03 0.02 19 20 21 A A A Frequencies -- 1209.2116 1217.8236 1249.8203 Red. masses -- 1.0189 1.0433 1.1264 Frc consts -- 0.8778 0.9117 1.0367 IR Inten -- 0.0572 11.0265 14.7166 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 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 0.01 0.03 0.00 0.06 0.04 0.00 5 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.06 0.04 0.00 6 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.16 0.34 0.00 -0.01 0.05 0.00 0.02 -0.03 0.00 8 1 0.16 0.34 0.00 -0.01 -0.05 0.00 -0.02 -0.03 0.00 9 1 -0.57 0.00 0.00 0.29 -0.01 0.00 0.05 -0.01 0.00 10 1 0.57 0.00 0.00 0.29 0.01 0.00 -0.05 -0.01 0.00 11 1 -0.03 -0.13 -0.03 -0.32 -0.31 0.09 0.33 -0.17 -0.32 12 1 -0.03 -0.13 0.03 -0.32 -0.31 -0.09 0.33 -0.17 0.32 13 1 0.03 -0.13 0.03 -0.32 0.31 0.09 -0.33 -0.17 0.32 14 1 0.03 -0.13 -0.03 -0.32 0.31 -0.09 -0.33 -0.17 -0.32 22 23 24 A A A Frequencies -- 1266.3185 1308.9469 1317.1954 Red. masses -- 1.0842 2.6504 1.3021 Frc consts -- 1.0243 2.6755 1.3311 IR Inten -- 36.8359 12.9004 0.5946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.03 -0.07 0.00 2 6 -0.01 0.01 0.00 0.00 0.02 0.00 -0.03 -0.07 0.00 3 6 0.00 0.00 0.00 0.04 -0.08 0.00 -0.08 0.02 0.00 4 6 0.05 0.03 0.00 -0.10 0.24 0.00 0.00 0.04 0.00 5 6 0.05 -0.03 0.00 -0.10 -0.24 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.04 0.08 0.00 0.08 0.02 0.00 7 1 -0.02 0.02 0.00 -0.12 0.24 0.00 -0.21 0.42 0.00 8 1 -0.02 -0.02 0.00 -0.12 -0.24 0.00 0.21 0.42 0.00 9 1 -0.04 0.00 0.00 0.47 -0.06 0.00 0.42 0.00 0.00 10 1 -0.04 0.00 0.00 0.47 0.06 0.00 -0.42 0.00 0.00 11 1 -0.22 0.33 0.30 0.18 0.17 -0.04 -0.12 -0.18 0.00 12 1 -0.22 0.33 -0.30 0.18 0.17 0.04 -0.12 -0.18 0.00 13 1 -0.22 -0.33 0.30 0.18 -0.17 -0.04 0.12 -0.18 0.00 14 1 -0.22 -0.33 -0.30 0.18 -0.17 0.04 0.12 -0.18 0.00 25 26 27 A A A Frequencies -- 1362.8334 1384.4627 1765.1226 Red. masses -- 1.9118 2.4658 9.2572 Frc consts -- 2.0921 2.7846 16.9933 IR Inten -- 17.2108 1.1202 5.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.02 0.21 0.00 -0.31 0.31 0.00 2 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.31 -0.31 0.00 3 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.39 0.18 0.00 4 6 -0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 5 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 6 6 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.39 -0.18 0.00 7 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.04 0.00 8 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.22 -0.04 0.00 9 1 -0.01 -0.03 0.00 0.52 -0.01 0.00 0.00 0.18 0.00 10 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.18 0.00 11 1 -0.18 -0.40 -0.03 0.08 0.09 0.00 -0.09 -0.10 0.05 12 1 -0.18 -0.40 0.03 0.08 0.09 0.00 -0.09 -0.10 -0.05 13 1 0.18 -0.40 0.03 0.08 -0.09 0.00 -0.09 0.10 0.05 14 1 0.18 -0.40 -0.03 0.08 -0.09 0.00 -0.09 0.10 -0.05 28 29 30 A A A Frequencies -- 1785.7431 2650.9535 2673.6902 Red. masses -- 9.1277 1.0776 1.0887 Frc consts -- 17.1493 4.4616 4.5855 IR Inten -- 4.4486 0.0000 83.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 5 6 -0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 6 6 0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.07 0.05 0.27 -0.17 0.38 -0.27 0.17 -0.38 12 1 -0.07 -0.07 -0.05 -0.27 0.17 0.38 0.27 -0.17 -0.38 13 1 0.07 -0.07 -0.05 -0.27 -0.17 -0.38 -0.27 -0.17 -0.38 14 1 0.07 -0.07 0.05 0.27 0.17 -0.38 0.27 0.17 -0.38 31 32 33 A A A Frequencies -- 2732.5162 2735.0257 2745.5412 Red. masses -- 1.0524 1.0456 1.0688 Frc consts -- 4.6298 4.6082 4.7467 IR Inten -- 8.3154 51.6892 97.4143 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 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.05 0.00 4 6 -0.03 -0.03 0.00 -0.04 -0.02 0.00 0.00 0.01 0.00 5 6 0.03 -0.03 0.00 -0.04 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.05 0.00 7 1 0.01 0.01 0.00 0.02 0.01 0.00 0.32 0.16 0.00 8 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.32 0.16 0.00 9 1 0.00 -0.09 0.00 0.00 -0.10 0.00 -0.01 -0.60 0.00 10 1 0.00 -0.09 0.00 0.00 0.10 0.00 0.01 -0.60 0.00 11 1 -0.25 0.16 -0.40 0.25 -0.15 0.40 0.03 -0.02 0.05 12 1 -0.25 0.15 0.40 0.25 -0.15 -0.40 0.03 -0.02 -0.05 13 1 0.25 0.16 0.40 0.25 0.15 0.40 -0.03 -0.02 -0.05 14 1 0.25 0.16 -0.40 0.25 0.15 -0.40 -0.03 -0.02 0.05 34 35 36 A A A Frequencies -- 2749.0232 2758.3569 2767.9845 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8102 4.8780 IR Inten -- 61.8736 74.2826 79.1853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 2 6 -0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 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 0.28 0.14 0.00 0.55 0.27 0.00 0.57 0.28 0.00 8 1 0.28 -0.14 0.00 -0.55 0.27 0.00 0.57 -0.28 0.00 9 1 0.02 0.63 0.00 0.01 0.35 0.00 -0.01 -0.30 0.00 10 1 0.02 -0.63 0.00 -0.01 0.35 0.00 -0.01 0.30 0.00 11 1 0.03 -0.02 0.05 -0.01 0.01 -0.02 -0.02 0.01 -0.04 12 1 0.03 -0.02 -0.05 -0.01 0.01 0.02 -0.02 0.01 0.04 13 1 0.03 0.02 0.05 0.01 0.01 0.02 -0.02 -0.01 -0.04 14 1 0.03 0.02 -0.05 0.01 0.01 -0.02 -0.02 -0.01 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 -- 355.78339 363.20900 696.49740 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24345 0.23847 0.12436 Rotational constants (GHZ): 5.07258 4.96888 2.59117 1 imaginary frequencies ignored. Zero-point vibrational energy 299947.7 (Joules/Mol) 71.68921 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.17 610.72 737.05 799.26 1008.41 (Kelvin) 1179.55 1182.77 1243.47 1373.09 1377.89 1398.55 1467.04 1502.73 1549.34 1653.57 1663.24 1697.57 1739.78 1752.17 1798.21 1821.95 1883.28 1895.15 1960.81 1991.93 2539.61 2569.28 3814.13 3846.84 3931.48 3935.09 3950.22 3955.23 3968.66 3982.51 Zero-point correction= 0.114244 (Hartree/Particle) Thermal correction to Energy= 0.118939 Thermal correction to Enthalpy= 0.119883 Thermal correction to Gibbs Free Energy= 0.086352 Sum of electronic and zero-point Energies= 0.145956 Sum of electronic and thermal Energies= 0.150650 Sum of electronic and thermal Enthalpies= 0.151595 Sum of electronic and thermal Free Energies= 0.118064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.635 18.346 70.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.001 Vibrational 72.858 12.385 5.515 Vibration 1 0.667 1.750 1.680 Vibration 2 0.786 1.417 0.877 Vibration 3 0.867 1.223 0.628 Vibration 4 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.190964D-39 -39.719048 -91.456487 Total V=0 0.675223D+13 12.829447 29.540893 Vib (Bot) 0.631503D-52 -52.199625 -120.194078 Vib (Bot) 1 0.755946D+00 -0.121509 -0.279785 Vib (Bot) 2 0.412246D+00 -0.384843 -0.886134 Vib (Bot) 3 0.317318D+00 -0.498505 -1.147851 Vib (Bot) 4 0.281003D+00 -0.551290 -1.269391 Vib (V=0) 0.223290D+01 0.348870 0.803303 Vib (V=0) 1 0.140634D+01 0.148091 0.340992 Vib (V=0) 2 0.114803D+01 0.059954 0.138050 Vib (V=0) 3 0.109219D+01 0.038299 0.088186 Vib (V=0) 4 0.107355D+01 0.030823 0.070973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107393D+06 5.030977 11.584253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083123 0.000143978 -0.000000993 2 6 0.000087169 -0.000141980 -0.000001076 3 6 -0.000097625 -0.000024168 -0.000000255 4 6 -0.000235141 -0.000106340 0.000001455 5 6 -0.000236587 0.000106707 0.000002561 6 6 -0.000092977 0.000022687 -0.000000260 7 1 0.000031185 -0.000022750 -0.000000404 8 1 0.000031277 0.000022956 0.000000109 9 1 0.000013785 -0.000003116 0.000001422 10 1 0.000013699 0.000002649 0.000001414 11 1 0.000100901 -0.000047633 -0.000027875 12 1 0.000100688 -0.000046986 0.000025683 13 1 0.000100645 0.000047434 -0.000027424 14 1 0.000099859 0.000046561 0.000025642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236587 RMS 0.000079312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133121 RMS 0.000035744 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 --- -0.00050 0.00552 0.00971 0.01663 0.01936 Eigenvalues --- 0.02570 0.02696 0.03261 0.03432 0.03505 Eigenvalues --- 0.03513 0.07600 0.08271 0.08385 0.10011 Eigenvalues --- 0.10463 0.10734 0.10888 0.10992 0.14322 Eigenvalues --- 0.14530 0.16064 0.24836 0.25207 0.25225 Eigenvalues --- 0.25229 0.26438 0.27477 0.27805 0.28123 Eigenvalues --- 0.34549 0.37762 0.40381 0.42449 0.68388 Eigenvalues --- 0.73329 Eigenvalue 1 is -4.99D-04 should be greater than 0.000000 Eigenvector: D24 D23 D27 D26 D22 1 -0.26711 -0.26710 -0.26710 -0.26710 -0.25860 D21 D20 D25 D19 D32 1 -0.25860 -0.25859 -0.25859 -0.25009 0.18254 Angle between quadratic step and forces= 47.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038364 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00013 0.00000 0.00040 0.00040 2.76264 R2 2.53437 0.00010 0.00000 0.00008 0.00008 2.53445 R3 2.05571 0.00002 0.00000 0.00000 0.00000 2.05571 R4 2.53436 0.00011 0.00000 0.00009 0.00009 2.53445 R5 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R6 2.83322 0.00004 0.00000 0.00021 0.00021 2.83343 R7 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 R8 2.91551 0.00003 0.00000 0.00031 0.00031 2.91582 R9 2.09921 -0.00004 0.00000 -0.00025 -0.00025 2.09895 R10 2.09921 -0.00005 0.00000 -0.00027 -0.00027 2.09895 R11 2.83322 0.00004 0.00000 0.00021 0.00021 2.83343 R12 2.09920 -0.00004 0.00000 -0.00025 -0.00025 2.09895 R13 2.09922 -0.00005 0.00000 -0.00027 -0.00027 2.09895 R14 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 A1 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A2 2.04062 -0.00002 0.00000 -0.00030 -0.00030 2.04033 A3 2.13118 0.00005 0.00000 0.00043 0.00043 2.13160 A4 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A5 2.04062 -0.00002 0.00000 -0.00030 -0.00030 2.04033 A6 2.13117 0.00005 0.00000 0.00043 0.00043 2.13160 A7 2.15284 0.00002 0.00000 0.00025 0.00025 2.15309 A8 2.12700 -0.00002 0.00000 -0.00023 -0.00023 2.12677 A9 2.00334 0.00000 0.00000 -0.00002 -0.00002 2.00333 A10 2.01896 0.00001 0.00000 -0.00011 -0.00011 2.01884 A11 1.89318 -0.00002 0.00000 -0.00052 -0.00052 1.89266 A12 1.89316 -0.00002 0.00000 -0.00047 -0.00047 1.89268 A13 1.90496 -0.00001 0.00000 -0.00029 -0.00029 1.90467 A14 1.90493 -0.00001 0.00000 -0.00027 -0.00027 1.90466 A15 1.84033 0.00006 0.00000 0.00186 0.00186 1.84219 A16 2.01896 0.00001 0.00000 -0.00011 -0.00011 2.01884 A17 1.90496 -0.00001 0.00000 -0.00030 -0.00030 1.90466 A18 1.90493 -0.00001 0.00000 -0.00026 -0.00026 1.90467 A19 1.89320 -0.00002 0.00000 -0.00051 -0.00051 1.89268 A20 1.89315 -0.00002 0.00000 -0.00048 -0.00048 1.89266 A21 1.84032 0.00006 0.00000 0.00187 0.00187 1.84219 A22 2.15284 0.00002 0.00000 0.00025 0.00025 2.15309 A23 2.12700 -0.00002 0.00000 -0.00023 -0.00023 2.12677 A24 2.00335 0.00000 0.00000 -0.00002 -0.00002 2.00333 D1 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D2 3.14158 0.00000 0.00000 0.00011 0.00011 -3.14150 D3 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D4 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D5 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00001 D6 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14158 D7 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D8 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D9 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D10 3.14150 0.00000 0.00000 0.00009 0.00009 3.14158 D11 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D13 0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00020 D14 2.14633 -0.00003 0.00000 -0.00107 -0.00107 2.14526 D15 -2.14627 0.00003 0.00000 0.00061 0.00061 -2.14567 D16 -3.14159 0.00000 0.00000 -0.00019 -0.00019 3.14141 D17 -0.99526 -0.00003 0.00000 -0.00105 -0.00105 -0.99631 D18 0.99533 0.00003 0.00000 0.00062 0.00062 0.99595 D19 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D20 2.14026 -0.00003 0.00000 -0.00085 -0.00085 2.13941 D21 -2.13991 0.00003 0.00000 0.00107 0.00107 -2.13883 D22 -2.13997 0.00003 0.00000 0.00114 0.00114 -2.13883 D23 0.00016 0.00000 0.00000 0.00014 0.00014 0.00030 D24 2.00317 0.00006 0.00000 0.00206 0.00206 2.00524 D25 2.14019 -0.00003 0.00000 -0.00078 -0.00078 2.13941 D26 -2.00287 -0.00006 0.00000 -0.00177 -0.00177 -2.00465 D27 0.00015 0.00000 0.00000 0.00015 0.00015 0.00030 D28 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D29 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D30 -2.14654 0.00003 0.00000 0.00088 0.00088 -2.14567 D31 0.99507 0.00003 0.00000 0.00088 0.00088 0.99595 D32 2.14607 -0.00003 0.00000 -0.00081 -0.00081 2.14526 D33 -0.99550 -0.00003 0.00000 -0.00081 -0.00081 -0.99631 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001219 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-5.296621D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3411 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4993 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5428 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1109 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1109 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4993 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1109 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1109 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9191 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.1074 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9736 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9191 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.1073 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.3487 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.8682 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.7831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.6777 -DE/DX = 0.0 ! ! A11 A(3,4,13) 108.4712 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4699 -DE/DX = 0.0 ! ! A13 A(5,4,13) 109.1461 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.1444 -DE/DX = 0.0 ! ! A15 A(13,4,14) 105.4432 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 115.6777 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.1461 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.1446 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4722 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.4693 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.4425 -DE/DX = 0.0001 ! ! A22 A(1,6,5) 123.3487 -DE/DX = 0.0 ! ! A23 A(1,6,10) 121.868 -DE/DX = 0.0 ! ! A24 A(5,6,10) 114.7833 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9955 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0016 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0057 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9959 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0051 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0021 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 122.9756 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -122.9725 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D17 D(9,3,4,13) -57.0239 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 57.028 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0077 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.628 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -122.6076 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) -122.6113 -DE/DX = 0.0 ! ! D23 D(13,4,5,11) 0.009 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 114.7734 -DE/DX = 0.0001 ! ! D25 D(14,4,5,6) 122.6236 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.7561 -DE/DX = -0.0001 ! ! D27 D(14,4,5,12) 0.0083 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0114 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 179.9896 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -122.9879 -DE/DX = 0.0 ! ! D31 D(11,5,6,10) 57.0131 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 122.9608 -DE/DX = 0.0 ! ! D33 D(12,5,6,10) -57.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C6H8|XZ9215|25-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.45681116,0.29755676,-0.14050987|C,-2.45678116 ,-1.16415924,-0.14047587|C,-3.60665516,-1.85438524,-0.14054387|C,-4.95 788616,-1.20476524,-0.14054587|C,-4.95791916,0.33805676,-0.14046187|C, -3.60671816,0.98773476,-0.14057187|H,-1.48685716,0.79007476,-0.1405258 7|H,-1.48680616,-1.65663724,-0.14044187|H,-3.62363116,-2.94304624,-0.1 4060987|H,-3.62373816,2.07639576,-0.14068987|H,-5.52372316,0.70242776, -1.02425387|H,-5.52346616,0.70230576,0.74355613|H,-5.52353616,-1.56906 424,-1.02446787|H,-5.52354516,-1.56913024,0.74334913||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0317119|RMSD=5.775e-010|RMSF=7.931e-005|ZeroPo 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 18:24:46 2018.