Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5888. 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 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cycloh exadiene.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 -2.44582 -0.0774 0. C -3.59568 0.61284 0.00004 C -3.59563 2.07455 -0.00014 C -2.44572 2.76472 -0.00012 C -1.09453 2.11503 0.00015 C -1.09458 0.57219 -0.00026 H -2.42888 -1.16606 0.00011 H -4.56566 0.12036 0.0002 H -4.56558 2.5671 -0.0003 H -2.4287 3.85338 -0.00026 H -0.52852 2.47956 -0.88345 H -0.52862 0.20763 0.88336 H -0.52916 2.4791 0.88436 H -0.52922 0.20808 -0.88445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 estimate D2E/DX2 ! ! R2 R(1,6) 1.4993 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4617 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.3411 estimate D2E/DX2 ! ! R7 R(3,9) 1.0878 estimate D2E/DX2 ! ! R8 R(4,5) 1.4993 estimate D2E/DX2 ! ! R9 R(4,10) 1.0888 estimate D2E/DX2 ! ! R10 R(5,6) 1.5428 estimate D2E/DX2 ! ! R11 R(5,11) 1.1109 estimate D2E/DX2 ! ! R12 R(5,13) 1.1109 estimate D2E/DX2 ! ! R13 R(6,12) 1.1109 estimate D2E/DX2 ! ! R14 R(6,14) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3489 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8671 estimate D2E/DX2 ! ! A3 A(6,1,7) 114.784 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9737 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.1062 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.9201 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.9737 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.92 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.1063 estimate D2E/DX2 ! ! A10 A(3,4,5) 123.3488 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.8672 estimate D2E/DX2 ! ! A12 A(5,4,10) 114.7841 estimate D2E/DX2 ! ! A13 A(4,5,6) 115.6775 estimate D2E/DX2 ! ! A14 A(4,5,11) 108.4728 estimate D2E/DX2 ! ! A15 A(4,5,13) 108.4699 estimate D2E/DX2 ! ! A16 A(6,5,11) 109.1448 estimate D2E/DX2 ! ! A17 A(6,5,13) 109.1456 estimate D2E/DX2 ! ! A18 A(11,5,13) 105.4418 estimate D2E/DX2 ! ! A19 A(1,6,5) 115.6775 estimate D2E/DX2 ! ! A20 A(1,6,12) 108.4723 estimate D2E/DX2 ! ! A21 A(1,6,14) 108.4701 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.1446 estimate D2E/DX2 ! ! A23 A(5,6,14) 109.1458 estimate D2E/DX2 ! ! A24 A(12,6,14) 105.442 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0012 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9981 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9982 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0011 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0263 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 123.0008 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -122.948 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9765 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -57.0021 estimate D2E/DX2 ! ! D10 D(7,1,6,14) 57.0492 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0118 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.988 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.9888 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -0.0114 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.0031 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -180.0 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 179.9972 estimate D2E/DX2 ! ! D18 D(9,3,4,10) 0.0003 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.028 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 123.0032 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.9457 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -179.9749 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -56.9997 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 57.0514 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -122.6567 estimate D2E/DX2 ! ! D27 D(4,5,6,14) 122.5796 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -122.6575 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 114.7234 estimate D2E/DX2 ! ! D30 D(11,5,6,14) -0.0403 estimate D2E/DX2 ! ! D31 D(13,5,6,1) 122.5791 estimate D2E/DX2 ! ! D32 D(13,5,6,12) -0.0401 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -114.8038 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 -2.445820 -0.077399 0.000000 2 6 0 -3.595683 0.612844 0.000041 3 6 0 -3.595634 2.074553 -0.000144 4 6 0 -2.445719 2.764720 -0.000123 5 6 0 -1.094527 2.115031 0.000154 6 6 0 -1.094582 0.572195 -0.000260 7 1 0 -2.428881 -1.166061 0.000107 8 1 0 -4.565657 0.120362 0.000201 9 1 0 -4.565575 2.567099 -0.000302 10 1 0 -2.428704 3.853382 -0.000259 11 1 0 -0.528518 2.479561 -0.883445 12 1 0 -0.528621 0.207629 0.883355 13 1 0 -0.529159 2.479102 0.884360 14 1 0 -0.529222 0.208081 -0.884451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439870 1.461709 0.000000 4 C 2.842119 2.439875 1.341132 0.000000 5 C 2.575411 2.917593 2.501434 1.499271 0.000000 6 C 1.499273 2.501432 2.917591 2.575410 1.542836 7 H 1.088794 2.127423 3.444255 3.930817 3.542043 8 H 2.129041 1.087836 2.181698 3.389213 4.003429 9 H 3.389208 2.181697 1.087837 2.129048 3.500362 10 H 3.930819 3.444260 2.127430 1.088795 2.191322 11 H 3.315806 3.697659 3.217367 2.130079 1.110854 12 H 2.130073 3.217346 3.697640 3.315797 2.176804 13 H 3.315325 3.697095 3.217029 2.130045 1.110860 14 H 2.130048 3.217040 3.697106 3.315328 2.176822 6 7 8 9 10 6 C 0.000000 7 H 2.191322 0.000000 8 H 3.500359 2.494132 0.000000 9 H 4.003428 4.301389 2.446737 0.000000 10 H 3.542043 5.019443 4.301396 2.494141 0.000000 11 H 2.176807 4.205069 4.758691 4.133453 2.505616 12 H 1.110854 2.505623 4.133429 4.758671 4.205069 13 H 2.176821 4.204529 4.758015 4.133162 2.505887 14 H 1.110858 2.505877 4.133172 4.758028 4.204527 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 1.767805 2.271472 0.000000 14 H 2.271480 1.767806 2.878580 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 -0.133636 -1.421054 0.000055 2 6 0 -1.283498 -0.730811 0.000096 3 6 0 -1.283449 0.730898 -0.000089 4 6 0 -0.133534 1.421065 -0.000068 5 6 0 1.217657 0.771376 0.000209 6 6 0 1.217603 -0.771460 -0.000205 7 1 0 -0.116697 -2.509716 0.000162 8 1 0 -2.253472 -1.223293 0.000256 9 1 0 -2.253390 1.223444 -0.000247 10 1 0 -0.116519 2.509727 -0.000204 11 1 0 1.783667 1.135906 -0.883390 12 1 0 1.783564 -1.136025 0.883410 13 1 0 1.783026 1.135447 0.884415 14 1 0 1.782963 -1.135573 -0.884396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725735 4.9688844 2.5911655 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.252534822566 -2.685403192206 0.000104192627 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 -2.425460480123 -1.381033013574 0.000181671399 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 -2.425366706556 1.381196890269 -0.000167927936 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 -0.252343346151 2.685423770603 -0.000128243687 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 2.301038946892 1.457689901272 0.000395210452 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 2.300935855629 -1.457847833451 -0.000387136167 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 -0.220524712973 -4.742676356047 0.000306393323 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 -4.258444967321 -2.311689027267 0.000484027580 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 -4.258290573893 2.311974180978 -0.000466504665 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 -0.220189694628 4.742696990573 -0.000385246441 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 3.370642274497 2.146550927621 -1.669365043121 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 3.370447878467 -2.146776776443 1.669403353023 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 3.369430960038 2.145683543337 1.671302527787 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 3.369312153069 -2.145922620221 -1.671266107610 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 132.6255186567 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) = 0.317118951577E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 -0.57266 -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 0.14678 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18272 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 0.36657 0.07027 -0.46929 0.03204 0.36134 2 1PX -0.00524 -0.23096 0.02849 -0.31994 0.01813 3 1PY 0.11766 0.03201 -0.00223 0.01517 -0.14636 4 1PZ -0.00001 0.00002 0.00001 0.00006 0.00001 5 2 C 1S 0.35154 0.40847 -0.26484 0.28543 -0.21214 6 1PX 0.12024 -0.01721 -0.10938 -0.00258 0.23555 7 1PY 0.04444 0.07200 0.18064 -0.18101 -0.24119 8 1PZ -0.00002 -0.00001 0.00000 0.00003 0.00001 9 3 C 1S 0.35153 0.40839 0.26496 -0.28543 -0.21214 10 1PX 0.12024 -0.01725 0.10939 0.00257 0.23556 11 1PY -0.04445 -0.07205 0.18061 -0.18101 0.24118 12 1PZ 0.00001 0.00001 0.00000 0.00003 -0.00001 13 4 C 1S 0.36657 0.07013 0.46931 -0.03203 0.36134 14 1PX -0.00525 -0.23096 -0.02855 0.31994 0.01814 15 1PY -0.11766 -0.03200 -0.00224 0.01515 0.14636 16 1PZ 0.00002 -0.00002 0.00001 0.00006 -0.00001 17 5 C 1S 0.37044 -0.39383 0.23462 0.35690 -0.14202 18 1PX -0.08177 -0.07861 -0.08396 0.03543 -0.19120 19 1PY -0.05291 0.07245 0.14146 0.19597 0.16570 20 1PZ -0.00003 0.00002 0.00000 0.00006 -0.00001 21 6 C 1S 0.37044 -0.39376 -0.23473 -0.35690 -0.14201 22 1PX -0.08176 -0.07864 0.08395 -0.03542 -0.19121 23 1PY 0.05292 -0.07248 0.14144 0.19597 -0.16569 24 1PZ 0.00003 -0.00002 0.00000 0.00006 0.00000 25 7 H 1S 0.11733 0.01443 -0.21505 0.00125 0.25259 26 8 H 1S 0.10571 0.17944 -0.11321 0.17625 -0.15820 27 9 H 1S 0.10571 0.17940 0.11327 -0.17625 -0.15820 28 10 H 1S 0.11732 0.01436 0.21505 -0.00125 0.25259 29 11 H 1S 0.14158 -0.18645 0.10716 0.20499 -0.08949 30 12 H 1S 0.14158 -0.18642 -0.10721 -0.20498 -0.08949 31 13 H 1S 0.14159 -0.18642 0.10715 0.20498 -0.08947 32 14 H 1S 0.14159 -0.18639 -0.10721 -0.20498 -0.08947 6 7 8 9 10 O O O O O Eigenvalues -- -0.63176 -0.58840 -0.57266 -0.53431 -0.51128 1 1 C 1S -0.02606 -0.23863 -0.00039 0.02490 0.07542 2 1PX 0.02050 -0.08688 -0.00004 0.41126 -0.02861 3 1PY 0.35080 0.20782 0.00031 -0.03215 0.46103 4 1PZ -0.00003 -0.00033 0.19973 -0.00009 -0.00003 5 2 C 1S -0.03842 0.23706 0.00038 0.00590 0.02894 6 1PX 0.32839 -0.19221 -0.00038 -0.21285 0.32209 7 1PY 0.19145 -0.11179 -0.00017 0.34571 0.02552 8 1PZ -0.00004 -0.00015 0.13122 -0.00005 -0.00006 9 3 C 1S -0.03842 -0.23706 -0.00038 0.00590 -0.02893 10 1PX 0.32838 0.19220 0.00038 -0.21287 -0.32208 11 1PY -0.19147 -0.11180 -0.00016 -0.34570 0.02554 12 1PZ 0.00004 -0.00015 0.13122 0.00006 -0.00006 13 4 C 1S -0.02606 0.23863 0.00039 0.02489 -0.07542 14 1PX 0.02047 0.08690 0.00004 0.41126 0.02864 15 1PY -0.35080 0.20782 0.00032 0.03212 0.46103 16 1PZ 0.00004 -0.00034 0.19973 0.00009 -0.00005 17 5 C 1S -0.00950 -0.18890 -0.00031 -0.00272 -0.04302 18 1PX -0.22625 -0.20504 -0.00043 -0.27617 0.18576 19 1PY -0.15323 -0.06441 -0.00024 0.28712 0.01191 20 1PZ -0.00001 -0.00093 0.52440 0.00006 0.00012 21 6 C 1S -0.00950 0.18890 0.00030 -0.00272 0.04301 22 1PX -0.22624 0.20503 0.00042 -0.27619 -0.18575 23 1PY 0.15325 -0.06443 -0.00024 -0.28710 0.01191 24 1PZ 0.00002 -0.00092 0.52440 -0.00006 0.00013 25 7 H 1S -0.24088 -0.26601 -0.00041 0.04551 -0.30474 26 8 H 1S -0.26455 0.27007 0.00050 0.03188 -0.20256 27 9 H 1S -0.26455 -0.27007 -0.00049 0.03188 0.20255 28 10 H 1S -0.24088 0.26601 0.00041 0.04551 0.30474 29 11 H 1S -0.11647 -0.17434 -0.28999 -0.03579 0.05156 30 12 H 1S -0.11646 0.17434 0.29000 -0.03578 -0.05154 31 13 H 1S -0.11635 -0.17525 0.28948 -0.03569 0.05161 32 14 H 1S -0.11636 0.17525 -0.28948 -0.03569 -0.05162 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 0.01805 -0.00003 -0.02752 -0.00932 0.00003 2 1PX 0.10730 -0.00013 -0.37386 0.02904 0.00004 3 1PY 0.03552 0.00007 -0.09777 0.31381 -0.00001 4 1PZ 0.00000 -0.24353 0.00009 0.00012 0.37709 5 2 C 1S -0.06510 0.00000 -0.03672 -0.01112 -0.00001 6 1PX -0.23979 0.00002 0.29520 -0.02434 0.00008 7 1PY -0.26503 -0.00019 -0.01120 -0.35459 0.00015 8 1PZ 0.00005 -0.11385 -0.00001 0.00021 0.55465 9 3 C 1S -0.06510 -0.00001 0.03672 -0.01112 0.00002 10 1PX -0.23978 0.00001 -0.29520 -0.02431 -0.00007 11 1PY 0.26505 0.00019 -0.01117 0.35459 0.00000 12 1PZ -0.00005 0.11385 -0.00001 0.00003 0.55465 13 4 C 1S 0.01805 -0.00004 0.02751 -0.00932 -0.00003 14 1PX 0.10730 -0.00012 0.37386 0.02901 -0.00005 15 1PY -0.03552 -0.00005 -0.09780 -0.31381 0.00014 16 1PZ 0.00000 0.24353 0.00009 0.00006 0.37709 17 5 C 1S 0.09150 -0.00001 0.01192 -0.00076 -0.00002 18 1PX -0.31567 -0.00004 -0.39000 -0.06306 0.00007 19 1PY -0.37495 0.00013 0.02927 0.39111 -0.00004 20 1PZ -0.00005 0.49064 -0.00003 -0.00019 -0.15978 21 6 C 1S 0.09150 -0.00001 -0.01192 -0.00076 0.00002 22 1PX -0.31565 -0.00003 0.39001 -0.06309 -0.00004 23 1PY 0.37497 -0.00013 0.02923 -0.39111 0.00014 24 1PZ 0.00005 -0.49063 -0.00002 0.00012 -0.15978 25 7 H 1S -0.01851 -0.00011 0.06180 -0.28561 0.00006 26 8 H 1S 0.22231 0.00004 -0.24467 0.15148 -0.00006 27 9 H 1S 0.22232 0.00005 0.24467 0.15147 -0.00001 28 10 H 1S -0.01850 -0.00009 -0.06181 -0.28561 0.00006 29 11 H 1S -0.16824 -0.30567 -0.14925 0.07982 0.11095 30 12 H 1S -0.16823 -0.30567 0.14925 0.07976 -0.11099 31 13 H 1S -0.16804 0.30591 -0.14911 0.07946 -0.11100 32 14 H 1S -0.16804 0.30590 0.14911 0.07951 0.11096 16 17 18 19 20 O V V V V Eigenvalues -- -0.32193 0.02194 0.08139 0.14678 0.15332 1 1 C 1S 0.00001 0.00000 -0.00001 0.07103 0.19168 2 1PX -0.00005 0.00008 -0.00003 0.09300 0.40144 3 1PY -0.00004 0.00006 -0.00005 0.16021 0.15583 4 1PZ -0.50412 0.55931 -0.42644 -0.00007 -0.00005 5 2 C 1S 0.00000 0.00000 0.00000 0.03027 -0.01403 6 1PX -0.00003 -0.00005 0.00006 -0.02218 0.11314 7 1PY -0.00005 -0.00005 0.00007 0.19244 -0.01561 8 1PZ -0.42017 -0.41785 0.55613 0.00000 -0.00002 9 3 C 1S 0.00000 0.00000 0.00000 -0.03027 -0.01403 10 1PX -0.00003 0.00004 0.00006 0.02220 0.11313 11 1PY 0.00006 -0.00005 -0.00007 0.19244 0.01560 12 1PZ 0.42018 -0.41786 -0.55613 0.00000 0.00002 13 4 C 1S 0.00001 0.00000 -0.00001 -0.07103 0.19168 14 1PX -0.00005 -0.00008 -0.00003 -0.09298 0.40143 15 1PY 0.00005 0.00007 0.00006 0.16021 -0.15586 16 1PZ 0.50413 0.55931 0.42643 -0.00008 0.00006 17 5 C 1S 0.00001 -0.00003 0.00001 -0.14008 -0.13116 18 1PX 0.00002 0.00000 0.00000 -0.09006 0.42609 19 1PY -0.00004 0.00006 -0.00002 0.59503 -0.10891 20 1PZ -0.17216 -0.02268 0.00042 0.00010 0.00010 21 6 C 1S 0.00002 0.00003 0.00001 0.14008 -0.13116 22 1PX 0.00002 0.00000 0.00000 0.09011 0.42611 23 1PY 0.00004 0.00006 0.00003 0.59502 0.10886 24 1PZ 0.17216 -0.02268 -0.00042 0.00010 -0.00009 25 7 H 1S -0.00001 0.00001 0.00001 0.16811 -0.00617 26 8 H 1S -0.00001 0.00001 0.00002 0.06973 0.16235 27 9 H 1S -0.00001 -0.00002 0.00002 -0.06973 0.16235 28 10 H 1S -0.00001 -0.00001 0.00001 -0.16811 -0.00617 29 11 H 1S 0.14080 0.07762 0.06659 -0.06039 -0.11745 30 12 H 1S 0.14080 -0.07762 0.06659 0.06038 -0.11745 31 13 H 1S -0.14089 -0.07765 -0.06664 -0.06031 -0.11736 32 14 H 1S -0.14089 0.07765 -0.06664 0.06031 -0.11736 21 22 23 24 25 V V V V V Eigenvalues -- 0.17131 0.18272 0.19647 0.21166 0.21650 1 1 C 1S 0.10776 -0.15065 0.00004 -0.35831 -0.07714 2 1PX 0.18592 -0.35419 0.00014 0.15046 -0.07229 3 1PY 0.16086 0.01708 0.00000 -0.18588 0.35122 4 1PZ 0.00000 0.00003 -0.07130 0.00000 0.00016 5 2 C 1S 0.19916 0.14115 0.00006 0.09579 -0.20531 6 1PX 0.05254 -0.12066 0.00008 0.43972 0.00827 7 1PY 0.39412 0.39395 0.00002 -0.06831 0.10521 8 1PZ -0.00007 -0.00004 0.02317 -0.00005 -0.00011 9 3 C 1S -0.19916 -0.14115 -0.00006 0.09583 -0.20533 10 1PX -0.05251 0.12068 -0.00008 0.43974 0.00826 11 1PY 0.39412 0.39394 0.00002 0.06829 -0.10522 12 1PZ -0.00007 -0.00004 0.02317 0.00005 0.00011 13 4 C 1S -0.10776 0.15065 -0.00004 -0.35834 -0.07713 14 1PX -0.18591 0.35419 -0.00015 0.15049 -0.07232 15 1PY 0.16087 0.01705 -0.00001 0.18588 -0.35122 16 1PZ 0.00000 0.00002 -0.07130 -0.00001 -0.00015 17 5 C 1S 0.25096 -0.11306 0.00007 0.07997 -0.20930 18 1PX -0.30501 0.31937 -0.00031 -0.10781 -0.08388 19 1PY -0.23319 -0.09950 -0.00008 0.04758 -0.08415 20 1PZ -0.00025 0.00019 0.44605 -0.00009 0.00129 21 6 C 1S -0.25096 0.11306 -0.00007 0.07996 -0.20929 22 1PX 0.30499 -0.31937 0.00030 -0.10781 -0.08388 23 1PY -0.23321 -0.09948 -0.00008 -0.04758 0.08416 24 1PZ -0.00024 0.00018 0.44604 0.00010 -0.00130 25 7 H 1S 0.08553 0.17107 -0.00003 0.09180 0.37522 26 8 H 1S 0.09008 -0.05950 0.00003 0.27875 0.20305 27 9 H 1S -0.09009 0.05950 -0.00003 0.27872 0.20306 28 10 H 1S -0.08553 -0.17107 0.00004 0.09181 0.37522 29 11 H 1S 0.04667 -0.04682 0.38434 -0.02005 0.19107 30 12 H 1S -0.04667 0.04682 -0.38433 -0.02005 0.19107 31 13 H 1S 0.04685 -0.04702 -0.38433 -0.01994 0.18900 32 14 H 1S -0.04685 0.04702 0.38432 -0.01993 0.18899 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 -0.00016 -0.30100 -0.20270 -0.13926 -0.20729 2 1PX -0.00027 0.20575 -0.03143 -0.11699 0.13369 3 1PY 0.00100 -0.04277 0.24005 0.26262 0.17102 4 1PZ -0.06859 -0.00001 -0.00001 -0.00001 -0.00003 5 2 C 1S -0.00060 0.37401 0.09857 -0.29238 0.00422 6 1PX -0.00004 0.08423 -0.09746 0.11968 0.11812 7 1PY 0.00031 -0.13221 -0.09813 -0.08861 -0.16667 8 1PZ 0.03487 0.00001 0.00002 0.00000 0.00001 9 3 C 1S -0.00058 -0.37400 0.09853 0.29238 -0.00424 10 1PX -0.00003 -0.08419 -0.09745 -0.11970 -0.11812 11 1PY -0.00032 -0.13221 0.09813 -0.08859 -0.16668 12 1PZ -0.03487 0.00001 -0.00002 0.00000 0.00002 13 4 C 1S -0.00017 0.30098 -0.20270 0.13926 0.20729 14 1PX -0.00025 -0.20574 -0.03146 0.11701 -0.13369 15 1PY -0.00099 -0.04271 -0.24006 0.26260 0.17103 16 1PZ 0.06859 -0.00001 0.00002 -0.00002 -0.00003 17 5 C 1S -0.00061 -0.19084 0.24595 -0.17580 0.33509 18 1PX -0.00011 -0.05484 0.12159 -0.09306 0.18603 19 1PY -0.00012 0.00067 0.15896 -0.12614 -0.01007 20 1PZ -0.47920 -0.00005 0.00005 -0.00002 0.00005 21 6 C 1S -0.00061 0.19085 0.24595 0.17581 -0.33507 22 1PX -0.00012 0.05483 0.12158 0.09305 -0.18603 23 1PY 0.00012 0.00066 -0.15896 -0.12615 -0.01007 24 1PZ 0.47921 -0.00004 -0.00005 -0.00003 0.00005 25 7 H 1S 0.00103 0.18645 0.35216 0.31446 0.26582 26 8 H 1S 0.00053 -0.27804 -0.18824 0.26398 0.02001 27 9 H 1S 0.00052 0.27808 -0.18821 -0.26399 -0.01998 28 10 H 1S 0.00102 -0.18648 0.35217 -0.31444 -0.26582 29 11 H 1S -0.36305 0.15694 -0.23610 0.18203 -0.27397 30 12 H 1S -0.36306 -0.15696 -0.23610 -0.18202 0.27396 31 13 H 1S 0.36418 0.15699 -0.23605 0.18197 -0.27397 32 14 H 1S 0.36419 -0.15698 -0.23606 -0.18198 0.27396 31 32 V V Eigenvalues -- 0.24189 0.24205 1 1 C 1S -0.15166 0.12759 2 1PX 0.07807 -0.27280 3 1PY -0.28739 -0.00758 4 1PZ 0.00002 0.00004 5 2 C 1S 0.06369 -0.31229 6 1PX 0.45504 0.05255 7 1PY 0.14393 0.23845 8 1PZ -0.00005 -0.00004 9 3 C 1S -0.06415 -0.31218 10 1PX -0.45495 0.05322 11 1PY 0.14361 -0.23866 12 1PZ -0.00005 0.00004 13 4 C 1S 0.15185 0.12734 14 1PX -0.07850 -0.27267 15 1PY -0.28737 0.00802 16 1PZ 0.00003 -0.00004 17 5 C 1S -0.06968 0.22624 18 1PX 0.11684 0.06691 19 1PY 0.04582 0.13614 20 1PZ 0.00000 0.00005 21 6 C 1S 0.07002 0.22616 22 1PX -0.11674 0.06709 23 1PY 0.04562 -0.13622 24 1PZ 0.00001 -0.00005 25 7 H 1S -0.13104 -0.08321 26 8 H 1S 0.34428 0.32766 27 9 H 1S -0.34379 0.32816 28 10 H 1S 0.13092 -0.08339 29 11 H 1S -0.01339 -0.17810 30 12 H 1S 0.01312 -0.17814 31 13 H 1S -0.01334 -0.17809 32 14 H 1S 0.01307 -0.17813 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX 0.01003 0.97385 3 1PY -0.06066 -0.00677 1.05131 4 1PZ 0.00001 0.00000 0.00000 0.99108 5 2 C 1S 0.32208 -0.42452 0.27427 0.00002 1.10258 6 1PX 0.44661 -0.40959 0.32980 0.00011 -0.06315 7 1PY -0.25066 0.32472 -0.07065 0.00009 -0.02556 8 1PZ -0.00001 0.00011 0.00008 0.94982 0.00001 9 3 C 1S 0.00175 0.00177 -0.01020 0.00000 0.26248 10 1PX -0.00653 0.01109 0.01024 -0.00001 0.01220 11 1PY 0.00402 -0.01979 0.01657 0.00000 -0.47390 12 1PZ 0.00000 0.00001 -0.00001 -0.00836 0.00006 13 4 C 1S -0.02616 -0.01089 -0.01827 0.00000 0.00175 14 1PX -0.01089 -0.03142 -0.00833 0.00005 0.00177 15 1PY 0.01827 0.00833 0.01083 -0.00003 0.01020 16 1PZ 0.00000 -0.00005 -0.00002 -0.26272 0.00000 17 5 C 1S 0.00295 0.00121 -0.00766 0.00000 -0.02569 18 1PX 0.00706 0.01157 -0.00752 -0.00001 0.02292 19 1PY 0.00331 0.01653 0.02034 -0.00002 0.01191 20 1PZ -0.00001 0.00000 0.00001 0.02359 0.00001 21 6 C 1S 0.23174 0.37844 0.21379 -0.00008 0.00135 22 1PX -0.44976 -0.56677 -0.33506 0.00013 0.00916 23 1PY -0.18185 -0.27387 -0.05273 0.00004 -0.00205 24 1PZ 0.00010 0.00015 0.00009 0.15435 0.00000 25 7 H 1S 0.56955 0.01266 -0.80054 0.00008 -0.01876 26 8 H 1S -0.01946 0.01052 -0.01494 0.00000 0.57130 27 9 H 1S 0.03734 -0.04621 0.02669 0.00002 -0.01851 28 10 H 1S 0.01054 0.00390 0.00475 0.00000 0.04853 29 11 H 1S 0.02166 0.02970 0.01607 -0.02511 0.00517 30 12 H 1S -0.00225 0.00184 -0.00358 0.03896 0.02259 31 13 H 1S 0.02162 0.02966 0.01605 0.02511 0.00517 32 14 H 1S -0.00224 0.00183 -0.00359 -0.03898 0.02257 6 7 8 9 10 6 1PX 1.04255 7 1PY 0.03174 0.99229 8 1PZ -0.00001 0.00000 1.02873 9 3 C 1S 0.01223 0.47390 -0.00006 1.10258 10 1PX 0.08337 0.00324 0.00000 -0.06314 1.04254 11 1PY -0.00329 -0.67763 0.00012 0.02557 -0.03174 12 1PZ 0.00001 0.00012 0.27070 -0.00001 0.00001 13 4 C 1S -0.00653 -0.00402 0.00000 0.32208 0.44663 14 1PX 0.01110 0.01979 -0.00001 -0.42454 -0.40964 15 1PY -0.01024 0.01657 -0.00001 -0.27424 -0.32978 16 1PZ 0.00001 0.00000 -0.00836 -0.00001 -0.00009 17 5 C 1S -0.01441 -0.01343 -0.00002 0.00135 -0.01195 18 1PX 0.00280 0.02901 0.00000 0.00917 0.03000 19 1PY 0.01851 -0.01845 0.00004 0.00205 -0.01699 20 1PZ 0.00001 0.00001 -0.00666 0.00000 0.00001 21 6 C 1S -0.01195 -0.00412 0.00001 -0.02569 -0.01441 22 1PX 0.03000 -0.01278 -0.00001 0.02292 0.00280 23 1PY 0.01699 0.00748 0.00000 -0.01191 -0.01852 24 1PZ -0.00001 -0.00001 -0.07258 -0.00001 -0.00001 25 7 H 1S -0.01862 0.00664 0.00000 0.04853 0.00243 26 8 H 1S -0.71149 -0.36292 0.00012 -0.01851 -0.00171 27 9 H 1S -0.00171 -0.02301 0.00000 0.57130 -0.71146 28 10 H 1S 0.00243 0.07786 -0.00001 -0.01876 -0.01862 29 11 H 1S 0.00168 0.00183 -0.00165 0.02259 0.02600 30 12 H 1S 0.02599 -0.01732 -0.09578 0.00517 0.00168 31 13 H 1S 0.00168 0.00183 0.00167 0.02257 0.02599 32 14 H 1S 0.02599 -0.01729 0.09582 0.00517 0.00168 11 12 13 14 15 11 1PY 0.99230 12 1PZ 0.00000 1.02873 13 4 C 1S 0.25063 0.00000 1.11247 14 1PX -0.32469 -0.00010 0.01003 0.97385 15 1PY -0.07061 0.00010 0.06066 0.00677 1.05131 16 1PZ 0.00010 0.94982 -0.00001 0.00000 0.00000 17 5 C 1S 0.00412 -0.00001 0.23174 0.37843 -0.21382 18 1PX 0.01278 0.00001 -0.44974 -0.56672 0.33509 19 1PY 0.00748 0.00000 0.18188 0.27391 -0.05277 20 1PZ -0.00001 -0.07258 -0.00011 -0.00016 0.00009 21 6 C 1S 0.01343 0.00002 0.00295 0.00121 0.00766 22 1PX -0.02901 0.00000 0.00706 0.01157 0.00752 23 1PY -0.01845 0.00004 -0.00331 -0.01653 0.02034 24 1PZ 0.00000 -0.00666 0.00001 0.00000 0.00001 25 7 H 1S -0.07786 0.00001 0.01054 0.00390 -0.00475 26 8 H 1S 0.02301 0.00000 0.03734 -0.04622 -0.02669 27 9 H 1S 0.36297 -0.00012 -0.01946 0.01052 0.01494 28 10 H 1S -0.00664 0.00000 0.56956 0.01272 0.80054 29 11 H 1S 0.01732 0.09577 -0.00225 0.00184 0.00358 30 12 H 1S -0.00183 0.00165 0.02166 0.02970 -0.01607 31 13 H 1S 0.01728 -0.09582 -0.00224 0.00184 0.00359 32 14 H 1S -0.00183 -0.00167 0.02162 0.02965 -0.01605 16 17 18 19 20 16 1PZ 0.99108 17 5 C 1S 0.00008 1.08214 18 1PX -0.00013 0.04185 1.03492 19 1PY 0.00005 0.01908 0.03019 0.99709 20 1PZ 0.15435 0.00002 -0.00002 -0.00002 1.14178 21 6 C 1S 0.00000 0.20162 -0.03429 -0.44148 -0.00012 22 1PX 0.00001 -0.03426 0.08712 0.03384 0.00000 23 1PY -0.00002 0.44149 -0.03390 -0.74285 -0.00022 24 1PZ 0.02359 0.00012 0.00000 -0.00022 0.06033 25 7 H 1S 0.00000 0.03337 -0.00262 -0.06592 -0.00002 26 8 H 1S -0.00002 0.00947 -0.00601 -0.00335 0.00000 27 9 H 1S 0.00000 0.04503 -0.07871 0.03043 -0.00002 28 10 H 1S -0.00010 -0.02293 0.02967 -0.00648 0.00001 29 11 H 1S -0.03896 0.50333 0.41288 0.25774 -0.68768 30 12 H 1S 0.02511 -0.00603 0.00518 0.00620 -0.00921 31 13 H 1S 0.03898 0.50332 0.41239 0.25738 0.68811 32 14 H 1S -0.02511 -0.00601 0.00516 0.00619 0.00922 21 22 23 24 25 21 6 C 1S 1.08214 22 1PX 0.04185 1.03492 23 1PY -0.01909 -0.03019 0.99709 24 1PZ -0.00002 0.00002 -0.00002 1.14178 25 7 H 1S -0.02293 0.02967 0.00648 -0.00001 0.86695 26 8 H 1S 0.04503 -0.07871 -0.03043 0.00002 -0.01568 27 9 H 1S 0.00947 -0.00601 0.00335 0.00000 -0.01303 28 10 H 1S 0.03337 -0.00261 0.06592 0.00002 0.01217 29 11 H 1S -0.00603 0.00518 -0.00620 0.00921 -0.00626 30 12 H 1S 0.50333 0.41285 -0.25777 0.68769 -0.00133 31 13 H 1S -0.00601 0.00516 -0.00619 -0.00922 -0.00625 32 14 H 1S 0.50332 0.41238 -0.25741 -0.68810 -0.00130 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S -0.01191 0.85896 28 10 H 1S -0.01303 -0.01568 0.86695 29 11 H 1S 0.00571 -0.00564 -0.00133 0.86166 30 12 H 1S -0.00564 0.00571 -0.00626 0.04067 0.86166 31 13 H 1S 0.00570 -0.00563 -0.00130 0.02324 -0.02762 32 14 H 1S -0.00563 0.00570 -0.00625 -0.02762 0.02324 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.04073 0.86165 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX 0.00000 0.97385 3 1PY 0.00000 0.00000 1.05131 4 1PZ 0.00000 0.00000 0.00000 0.99108 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 1.04255 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.10258 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04254 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 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0.00000 0.00000 1.11247 14 1PX 0.00000 0.00000 0.00000 0.97385 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05131 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 0.99108 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 1.08214 22 1PX 0.00000 1.03492 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14178 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 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 0.85896 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 0.86166 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 1.11247 2 1PX 0.97385 3 1PY 1.05131 4 1PZ 0.99108 5 2 C 1S 1.10258 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.10258 10 1PX 1.04254 11 1PY 0.99230 12 1PZ 1.02873 13 4 C 1S 1.11247 14 1PX 0.97385 15 1PY 1.05131 16 1PZ 0.99108 17 5 C 1S 1.08214 18 1PX 1.03492 19 1PY 0.99709 20 1PZ 1.14178 21 6 C 1S 1.08214 22 1PX 1.03492 23 1PY 0.99709 24 1PZ 1.14178 25 7 H 1S 0.86695 26 8 H 1S 0.85896 27 9 H 1S 0.85896 28 10 H 1S 0.86695 29 11 H 1S 0.86166 30 12 H 1S 0.86166 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 4.128706 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 4.166149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128705 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255919 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255918 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 0.866951 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 0.858965 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 0.861660 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861660 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 0.861650 0.000000 14 H 0.000000 0.861651 Mulliken charges: 1 1 C -0.128706 2 C -0.166149 3 C -0.166149 4 C -0.128705 5 C -0.255919 6 C -0.255918 7 H 0.133049 8 H 0.141035 9 H 0.141035 10 H 0.133049 11 H 0.138340 12 H 0.138340 13 H 0.138350 14 H 0.138349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004343 2 C -0.025114 3 C -0.025114 4 C 0.004344 5 C 0.020770 6 C 0.020771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255186567D+02 E-N=-2.257196855395D+02 KE=-1.967253222091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071445 -1.079931 2 O -0.953806 -0.963453 3 O -0.949349 -0.950590 4 O -0.798434 -0.790397 5 O -0.760410 -0.751762 6 O -0.631762 -0.617144 7 O -0.588400 -0.618627 8 O -0.572665 -0.574426 9 O -0.534306 -0.461581 10 O -0.511280 -0.498054 11 O -0.484569 -0.473055 12 O -0.460508 -0.478087 13 O -0.428077 -0.412366 14 O -0.417006 -0.408644 15 O -0.413748 -0.414130 16 O -0.321932 -0.344019 17 V 0.021941 -0.264830 18 V 0.081393 -0.224237 19 V 0.146785 -0.178854 20 V 0.153324 -0.187398 21 V 0.171309 -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 0.219073 -0.211388 27 V 0.221559 -0.227489 28 V 0.228963 -0.227934 29 V 0.232780 -0.216087 30 V 0.236328 -0.211996 31 V 0.241889 -0.158230 32 V 0.242055 -0.192535 Total kinetic energy from orbitals=-1.967253222091D+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 0.000098354 -0.000026070 0.000000231 2 6 -0.000089122 -0.000145036 -0.000000504 3 6 -0.000084088 0.000148864 0.000000157 4 6 0.000092260 0.000023277 -0.000000414 5 6 0.000239684 0.000099638 0.000000700 6 6 0.000238859 -0.000099540 -0.000000049 7 1 -0.000011902 -0.000003230 0.000000508 8 1 -0.000032273 0.000024472 0.000000230 9 1 -0.000031550 -0.000024289 -0.000000246 10 1 -0.000012277 0.000002279 -0.000000054 11 1 -0.000101683 -0.000047927 -0.000026068 12 1 -0.000101114 0.000047691 0.000026058 13 1 -0.000102713 -0.000048156 0.000026361 14 1 -0.000102434 0.000048026 -0.000026908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239684 RMS 0.000080040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136190 RMS 0.000036367 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 0.02382 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 0.27845 0.31400 0.32202 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=-6.87464424D-07 EMin= 4.45629538D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023024 RMS(Int)= 0.00000009 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 2.53436 0.00011 0.00000 0.00019 0.00019 2.53455 R2 2.83321 0.00004 0.00000 0.00013 0.00013 2.83334 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.76223 0.00014 0.00000 0.00035 0.00035 2.76258 R5 2.05571 0.00002 0.00000 0.00005 0.00005 2.05576 R6 2.53437 0.00011 0.00000 0.00018 0.00018 2.53455 R7 2.05571 0.00002 0.00000 0.00005 0.00005 2.05576 R8 2.83321 0.00004 0.00000 0.00013 0.00013 2.83334 R9 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R10 2.91554 0.00002 0.00000 0.00009 0.00009 2.91562 R11 2.09921 -0.00005 0.00000 -0.00014 -0.00014 2.09907 R12 2.09922 -0.00005 0.00000 -0.00014 -0.00014 2.09908 R13 2.09921 -0.00005 0.00000 -0.00014 -0.00014 2.09907 R14 2.09922 -0.00005 0.00000 -0.00014 -0.00014 2.09907 A1 2.15284 0.00002 0.00000 0.00015 0.00015 2.15300 A2 2.12698 -0.00002 0.00000 -0.00015 -0.00015 2.12683 A3 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A4 2.11139 -0.00003 0.00000 -0.00012 -0.00012 2.11127 A5 2.13115 0.00005 0.00000 0.00029 0.00029 2.13145 A6 2.04064 -0.00002 0.00000 -0.00017 -0.00017 2.04047 A7 2.11139 -0.00003 0.00000 -0.00012 -0.00012 2.11127 A8 2.04064 -0.00002 0.00000 -0.00017 -0.00017 2.04047 A9 2.13116 0.00005 0.00000 0.00029 0.00029 2.13145 A10 2.15284 0.00002 0.00000 0.00016 0.00016 2.15300 A11 2.12698 -0.00002 0.00000 -0.00016 -0.00016 2.12683 A12 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A13 2.01895 0.00001 0.00000 -0.00003 -0.00003 2.01892 A14 1.89321 -0.00002 0.00000 -0.00035 -0.00035 1.89286 A15 1.89316 -0.00002 0.00000 -0.00035 -0.00035 1.89280 A16 1.90494 -0.00001 0.00000 -0.00013 -0.00013 1.90481 A17 1.90495 -0.00001 0.00000 -0.00012 -0.00012 1.90483 A18 1.84031 0.00006 0.00000 0.00110 0.00110 1.84141 A19 2.01895 0.00001 0.00000 -0.00004 -0.00004 2.01892 A20 1.89320 -0.00002 0.00000 -0.00035 -0.00035 1.89285 A21 1.89316 -0.00002 0.00000 -0.00035 -0.00035 1.89281 A22 1.90493 -0.00001 0.00000 -0.00012 -0.00012 1.90481 A23 1.90495 -0.00001 0.00000 -0.00012 -0.00012 1.90483 A24 1.84031 0.00006 0.00000 0.00110 0.00110 1.84141 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D3 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00046 0.00000 0.00000 0.00006 0.00006 0.00052 D6 2.14677 -0.00003 0.00000 -0.00040 -0.00040 2.14637 D7 -2.14585 0.00003 0.00000 0.00053 0.00053 -2.14532 D8 -3.14118 0.00000 0.00000 0.00005 0.00005 -3.14114 D9 -0.99487 -0.00003 0.00000 -0.00041 -0.00041 -0.99529 D10 0.99570 0.00003 0.00000 0.00052 0.00052 0.99621 D11 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00023 D12 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14137 D13 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D14 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D15 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D16 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D17 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14154 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 0.00049 0.00000 0.00000 0.00005 0.00005 0.00054 D20 2.14681 -0.00003 0.00000 -0.00042 -0.00042 2.14639 D21 -2.14581 0.00003 0.00000 0.00051 0.00051 -2.14530 D22 -3.14115 0.00000 0.00000 0.00004 0.00004 -3.14112 D23 -0.99483 -0.00003 0.00000 -0.00043 -0.00043 -0.99526 D24 0.99573 0.00003 0.00000 0.00050 0.00050 0.99623 D25 -0.00066 0.00000 0.00000 -0.00007 -0.00007 -0.00073 D26 -2.14076 0.00003 0.00000 0.00051 0.00051 -2.14026 D27 2.13942 -0.00003 0.00000 -0.00067 -0.00067 2.13875 D28 -2.14078 0.00003 0.00000 0.00051 0.00051 -2.14026 D29 2.00230 0.00006 0.00000 0.00109 0.00109 2.00339 D30 -0.00070 0.00000 0.00000 -0.00008 -0.00008 -0.00078 D31 2.13941 -0.00003 0.00000 -0.00066 -0.00066 2.13875 D32 -0.00070 0.00000 0.00000 -0.00008 -0.00008 -0.00078 D33 -2.00370 -0.00006 0.00000 -0.00125 -0.00125 -2.00496 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000679 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.437102D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4993 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4617 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3411 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4993 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5428 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1109 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1109 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1109 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3489 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8671 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9737 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.1062 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.9201 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9737 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.92 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.1063 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 123.3488 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.8672 -DE/DX = 0.0 ! ! A12 A(5,4,10) 114.7841 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.6775 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4728 -DE/DX = 0.0 ! ! A15 A(4,5,13) 108.4699 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.1448 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.1456 -DE/DX = 0.0 ! ! A18 A(11,5,13) 105.4418 -DE/DX = 0.0001 ! ! A19 A(1,6,5) 115.6775 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4723 -DE/DX = 0.0 ! ! A21 A(1,6,14) 108.4701 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.1446 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.1458 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.442 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9981 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9982 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0263 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 123.0008 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -122.948 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -179.9765 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -57.0021 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 57.0492 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0118 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.988 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 179.9888 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -0.0114 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 179.9972 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.028 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 123.0032 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.9457 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -179.9749 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -56.9997 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 57.0514 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0376 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -122.6567 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 122.5796 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -122.6575 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 114.7234 -DE/DX = 0.0001 ! ! D30 D(11,5,6,14) -0.0403 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 122.5791 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -0.0401 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -114.8038 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445820 -0.077399 0.000000 2 6 0 -3.595683 0.612844 0.000041 3 6 0 -3.595634 2.074553 -0.000144 4 6 0 -2.445719 2.764720 -0.000123 5 6 0 -1.094527 2.115031 0.000154 6 6 0 -1.094582 0.572195 -0.000260 7 1 0 -2.428881 -1.166061 0.000107 8 1 0 -4.565657 0.120362 0.000201 9 1 0 -4.565575 2.567099 -0.000302 10 1 0 -2.428704 3.853382 -0.000259 11 1 0 -0.528518 2.479561 -0.883445 12 1 0 -0.528621 0.207629 0.883355 13 1 0 -0.529159 2.479102 0.884360 14 1 0 -0.529222 0.208081 -0.884451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439870 1.461709 0.000000 4 C 2.842119 2.439875 1.341132 0.000000 5 C 2.575411 2.917593 2.501434 1.499271 0.000000 6 C 1.499273 2.501432 2.917591 2.575410 1.542836 7 H 1.088794 2.127423 3.444255 3.930817 3.542043 8 H 2.129041 1.087836 2.181698 3.389213 4.003429 9 H 3.389208 2.181697 1.087837 2.129048 3.500362 10 H 3.930819 3.444260 2.127430 1.088795 2.191322 11 H 3.315806 3.697659 3.217367 2.130079 1.110854 12 H 2.130073 3.217346 3.697640 3.315797 2.176804 13 H 3.315325 3.697095 3.217029 2.130045 1.110860 14 H 2.130048 3.217040 3.697106 3.315328 2.176822 6 7 8 9 10 6 C 0.000000 7 H 2.191322 0.000000 8 H 3.500359 2.494132 0.000000 9 H 4.003428 4.301389 2.446737 0.000000 10 H 3.542043 5.019443 4.301396 2.494141 0.000000 11 H 2.176807 4.205069 4.758691 4.133453 2.505616 12 H 1.110854 2.505623 4.133429 4.758671 4.205069 13 H 2.176821 4.204529 4.758015 4.133162 2.505887 14 H 1.110858 2.505877 4.133172 4.758028 4.204527 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 1.767805 2.271472 0.000000 14 H 2.271480 1.767806 2.878580 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 -0.133636 -1.421054 0.000055 2 6 0 -1.283498 -0.730811 0.000096 3 6 0 -1.283449 0.730898 -0.000089 4 6 0 -0.133534 1.421065 -0.000068 5 6 0 1.217657 0.771376 0.000209 6 6 0 1.217603 -0.771460 -0.000205 7 1 0 -0.116697 -2.509716 0.000162 8 1 0 -2.253472 -1.223293 0.000256 9 1 0 -2.253390 1.223444 -0.000247 10 1 0 -0.116519 2.509727 -0.000204 11 1 0 1.783667 1.135906 -0.883390 12 1 0 1.783564 -1.136025 0.883410 13 1 0 1.783026 1.135447 0.884415 14 1 0 1.782963 -1.135573 -0.884396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725735 4.9688844 2.5911655 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H8|NW1315|20-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-2.44582041,-0.07739938,0.|C,-3.5956 8315,0.61284358,0.000041|C,-3.59563354,2.07455269,-0.000144|C,-2.44571 911,2.76471984,-0.000123|C,-1.09452739,2.11503107,0.000154|C,-1.094581 93,0.57219495,-0.00026|H,-2.42888138,-1.16606145,0.000107|H,-4.5656567 6,0.12036162,0.000201|H,-4.56557508,2.56709881,-0.000302|H,-2.42870414 ,3.85338194,-0.000259|H,-0.52851769,2.47956063,-0.88344507|H,-0.528620 54,0.20762946,0.88335507|H,-0.52915869,2.47910163,0.88436007|H,-0.5292 2154,0.20808146,-0.88445107||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 317119|RMSD=4.251e-009|RMSF=8.004e-005|Dipole=0.3322305,-0.0000111,0.0 000023|PG=C01 [X(C6H8)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:47:47 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: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.44582041,-0.07739938,0. C,0,-3.59568315,0.61284358,0.000041 C,0,-3.59563354,2.07455269,-0.000144 C,0,-2.44571911,2.76471984,-0.000123 C,0,-1.09452739,2.11503107,0.000154 C,0,-1.09458193,0.57219495,-0.00026 H,0,-2.42888138,-1.16606145,0.000107 H,0,-4.56565676,0.12036162,0.000201 H,0,-4.56557508,2.56709881,-0.000302 H,0,-2.42870414,3.85338194,-0.000259 H,0,-0.52851769,2.47956063,-0.88344507 H,0,-0.52862054,0.20762946,0.88335507 H,0,-0.52915869,2.47910163,0.88436007 H,0,-0.52922154,0.20808146,-0.88445107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4993 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4617 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3411 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4993 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5428 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1109 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3489 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8671 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.784 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9737 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.1062 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9201 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9737 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.92 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.1063 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.3488 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8672 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 114.7841 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.6775 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 108.4728 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 108.4699 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.1448 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 109.1456 calculate D2E/DX2 analytically ! ! A18 A(11,5,13) 105.4418 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.6775 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 108.4723 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 108.4701 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.1446 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 109.1458 calculate D2E/DX2 analytically ! ! A24 A(12,6,14) 105.442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9982 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0263 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 123.0008 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -122.948 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -179.9765 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -57.0021 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) 57.0492 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0118 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.988 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 179.9888 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -0.0114 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0031 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -180.0 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 179.9972 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.028 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 123.0032 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.9457 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -179.9749 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -56.9997 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 57.0514 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -122.6567 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) 122.5796 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -122.6575 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 114.7234 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) -0.0403 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,1) 122.5791 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,12) -0.0401 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -114.8038 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 -2.445820 -0.077399 0.000000 2 6 0 -3.595683 0.612844 0.000041 3 6 0 -3.595634 2.074553 -0.000144 4 6 0 -2.445719 2.764720 -0.000123 5 6 0 -1.094527 2.115031 0.000154 6 6 0 -1.094582 0.572195 -0.000260 7 1 0 -2.428881 -1.166061 0.000107 8 1 0 -4.565657 0.120362 0.000201 9 1 0 -4.565575 2.567099 -0.000302 10 1 0 -2.428704 3.853382 -0.000259 11 1 0 -0.528518 2.479561 -0.883445 12 1 0 -0.528621 0.207629 0.883355 13 1 0 -0.529159 2.479102 0.884360 14 1 0 -0.529222 0.208081 -0.884451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439870 1.461709 0.000000 4 C 2.842119 2.439875 1.341132 0.000000 5 C 2.575411 2.917593 2.501434 1.499271 0.000000 6 C 1.499273 2.501432 2.917591 2.575410 1.542836 7 H 1.088794 2.127423 3.444255 3.930817 3.542043 8 H 2.129041 1.087836 2.181698 3.389213 4.003429 9 H 3.389208 2.181697 1.087837 2.129048 3.500362 10 H 3.930819 3.444260 2.127430 1.088795 2.191322 11 H 3.315806 3.697659 3.217367 2.130079 1.110854 12 H 2.130073 3.217346 3.697640 3.315797 2.176804 13 H 3.315325 3.697095 3.217029 2.130045 1.110860 14 H 2.130048 3.217040 3.697106 3.315328 2.176822 6 7 8 9 10 6 C 0.000000 7 H 2.191322 0.000000 8 H 3.500359 2.494132 0.000000 9 H 4.003428 4.301389 2.446737 0.000000 10 H 3.542043 5.019443 4.301396 2.494141 0.000000 11 H 2.176807 4.205069 4.758691 4.133453 2.505616 12 H 1.110854 2.505623 4.133429 4.758671 4.205069 13 H 2.176821 4.204529 4.758015 4.133162 2.505887 14 H 1.110858 2.505877 4.133172 4.758028 4.204527 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 1.767805 2.271472 0.000000 14 H 2.271480 1.767806 2.878580 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 -0.133636 -1.421054 0.000055 2 6 0 -1.283498 -0.730811 0.000096 3 6 0 -1.283449 0.730898 -0.000089 4 6 0 -0.133534 1.421065 -0.000068 5 6 0 1.217657 0.771376 0.000209 6 6 0 1.217603 -0.771460 -0.000205 7 1 0 -0.116697 -2.509716 0.000162 8 1 0 -2.253472 -1.223293 0.000256 9 1 0 -2.253390 1.223444 -0.000247 10 1 0 -0.116519 2.509727 -0.000204 11 1 0 1.783667 1.135906 -0.883390 12 1 0 1.783564 -1.136025 0.883410 13 1 0 1.783026 1.135447 0.884415 14 1 0 1.782963 -1.135573 -0.884396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725735 4.9688844 2.5911655 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.252534822566 -2.685403192206 0.000104192627 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 -2.425460480123 -1.381033013574 0.000181671399 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 -2.425366706556 1.381196890269 -0.000167927936 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 -0.252343346151 2.685423770603 -0.000128243687 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 2.301038946892 1.457689901272 0.000395210452 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 2.300935855629 -1.457847833451 -0.000387136167 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 -0.220524712973 -4.742676356047 0.000306393323 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 -4.258444967321 -2.311689027267 0.000484027580 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 -4.258290573893 2.311974180978 -0.000466504665 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 -0.220189694628 4.742696990573 -0.000385246441 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 3.370642274497 2.146550927621 -1.669365043121 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 3.370447878467 -2.146776776443 1.669403353023 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 3.369430960038 2.145683543337 1.671302527787 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 3.369312153069 -2.145922620221 -1.671266107610 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 132.6255186567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\cyclohexadiene.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) = 0.317118951571E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-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 -0.57266 -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 0.14678 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18272 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 0.36657 0.07027 -0.46929 0.03204 0.36134 2 1PX -0.00524 -0.23096 0.02849 -0.31994 0.01813 3 1PY 0.11766 0.03201 -0.00223 0.01517 -0.14636 4 1PZ -0.00001 0.00002 0.00001 0.00006 0.00001 5 2 C 1S 0.35154 0.40847 -0.26484 0.28543 -0.21214 6 1PX 0.12024 -0.01721 -0.10938 -0.00258 0.23555 7 1PY 0.04444 0.07200 0.18064 -0.18101 -0.24119 8 1PZ -0.00002 -0.00001 0.00000 0.00003 0.00001 9 3 C 1S 0.35153 0.40839 0.26496 -0.28543 -0.21214 10 1PX 0.12024 -0.01725 0.10939 0.00257 0.23556 11 1PY -0.04445 -0.07205 0.18061 -0.18101 0.24118 12 1PZ 0.00001 0.00001 0.00000 0.00003 -0.00001 13 4 C 1S 0.36657 0.07013 0.46931 -0.03203 0.36134 14 1PX -0.00525 -0.23096 -0.02855 0.31994 0.01814 15 1PY -0.11766 -0.03200 -0.00224 0.01515 0.14636 16 1PZ 0.00002 -0.00002 0.00001 0.00006 -0.00001 17 5 C 1S 0.37044 -0.39383 0.23462 0.35690 -0.14202 18 1PX -0.08177 -0.07861 -0.08396 0.03543 -0.19120 19 1PY -0.05291 0.07245 0.14146 0.19597 0.16570 20 1PZ -0.00003 0.00002 0.00000 0.00006 -0.00001 21 6 C 1S 0.37044 -0.39376 -0.23473 -0.35690 -0.14201 22 1PX -0.08176 -0.07864 0.08395 -0.03542 -0.19121 23 1PY 0.05292 -0.07248 0.14144 0.19597 -0.16569 24 1PZ 0.00003 -0.00002 0.00000 0.00006 0.00000 25 7 H 1S 0.11733 0.01443 -0.21505 0.00125 0.25259 26 8 H 1S 0.10571 0.17944 -0.11321 0.17625 -0.15820 27 9 H 1S 0.10571 0.17940 0.11327 -0.17625 -0.15820 28 10 H 1S 0.11732 0.01436 0.21505 -0.00125 0.25259 29 11 H 1S 0.14158 -0.18645 0.10716 0.20499 -0.08949 30 12 H 1S 0.14158 -0.18642 -0.10721 -0.20498 -0.08949 31 13 H 1S 0.14159 -0.18642 0.10715 0.20498 -0.08947 32 14 H 1S 0.14159 -0.18639 -0.10721 -0.20498 -0.08947 6 7 8 9 10 O O O O O Eigenvalues -- -0.63176 -0.58840 -0.57266 -0.53431 -0.51128 1 1 C 1S -0.02606 -0.23863 -0.00039 0.02490 0.07542 2 1PX 0.02050 -0.08688 -0.00004 0.41126 -0.02861 3 1PY 0.35080 0.20782 0.00031 -0.03215 0.46103 4 1PZ -0.00003 -0.00033 0.19973 -0.00009 -0.00003 5 2 C 1S -0.03842 0.23706 0.00038 0.00590 0.02894 6 1PX 0.32839 -0.19221 -0.00038 -0.21285 0.32209 7 1PY 0.19145 -0.11179 -0.00017 0.34571 0.02552 8 1PZ -0.00004 -0.00015 0.13122 -0.00005 -0.00006 9 3 C 1S -0.03842 -0.23706 -0.00038 0.00590 -0.02893 10 1PX 0.32838 0.19220 0.00038 -0.21287 -0.32208 11 1PY -0.19147 -0.11180 -0.00016 -0.34570 0.02554 12 1PZ 0.00004 -0.00015 0.13122 0.00006 -0.00006 13 4 C 1S -0.02606 0.23863 0.00039 0.02489 -0.07542 14 1PX 0.02047 0.08690 0.00004 0.41126 0.02864 15 1PY 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0.16235 27 9 H 1S -0.00001 -0.00002 0.00002 -0.06973 0.16235 28 10 H 1S -0.00001 -0.00001 0.00001 -0.16811 -0.00617 29 11 H 1S 0.14080 0.07762 0.06659 -0.06039 -0.11745 30 12 H 1S 0.14080 -0.07762 0.06659 0.06038 -0.11745 31 13 H 1S -0.14089 -0.07765 -0.06664 -0.06031 -0.11736 32 14 H 1S -0.14089 0.07765 -0.06664 0.06031 -0.11736 21 22 23 24 25 V V V V V Eigenvalues -- 0.17131 0.18272 0.19647 0.21166 0.21650 1 1 C 1S 0.10776 -0.15065 0.00004 -0.35831 -0.07714 2 1PX 0.18592 -0.35419 0.00014 0.15046 -0.07229 3 1PY 0.16086 0.01708 0.00000 -0.18588 0.35122 4 1PZ 0.00000 0.00003 -0.07130 0.00000 0.00016 5 2 C 1S 0.19916 0.14115 0.00006 0.09579 -0.20531 6 1PX 0.05254 -0.12066 0.00008 0.43972 0.00827 7 1PY 0.39412 0.39395 0.00002 -0.06831 0.10521 8 1PZ -0.00007 -0.00004 0.02317 -0.00005 -0.00011 9 3 C 1S -0.19916 -0.14115 -0.00006 0.09583 -0.20533 10 1PX -0.05251 0.12068 -0.00008 0.43974 0.00826 11 1PY 0.39412 0.39394 0.00002 0.06829 -0.10522 12 1PZ -0.00007 -0.00004 0.02317 0.00005 0.00011 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0.04702 0.38432 -0.01993 0.18899 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 -0.00016 -0.30100 -0.20270 -0.13926 -0.20729 2 1PX -0.00027 0.20575 -0.03143 -0.11699 0.13369 3 1PY 0.00100 -0.04277 0.24005 0.26262 0.17102 4 1PZ -0.06859 -0.00001 -0.00001 -0.00001 -0.00003 5 2 C 1S -0.00060 0.37401 0.09857 -0.29238 0.00422 6 1PX -0.00004 0.08423 -0.09746 0.11968 0.11812 7 1PY 0.00031 -0.13221 -0.09813 -0.08861 -0.16667 8 1PZ 0.03487 0.00001 0.00002 0.00000 0.00001 9 3 C 1S -0.00058 -0.37400 0.09853 0.29238 -0.00424 10 1PX -0.00003 -0.08419 -0.09745 -0.11970 -0.11812 11 1PY -0.00032 -0.13221 0.09813 -0.08859 -0.16668 12 1PZ -0.03487 0.00001 -0.00002 0.00000 0.00002 13 4 C 1S -0.00017 0.30098 -0.20270 0.13926 0.20729 14 1PX -0.00025 -0.20574 -0.03146 0.11700 -0.13369 15 1PY -0.00099 -0.04271 -0.24006 0.26260 0.17103 16 1PZ 0.06859 -0.00001 0.00002 -0.00002 -0.00003 17 5 C 1S -0.00061 -0.19084 0.24595 -0.17580 0.33509 18 1PX -0.00011 -0.05484 0.12159 -0.09306 0.18603 19 1PY -0.00012 0.00067 0.15896 -0.12614 -0.01007 20 1PZ -0.47920 -0.00005 0.00005 -0.00002 0.00005 21 6 C 1S -0.00061 0.19085 0.24595 0.17581 -0.33507 22 1PX -0.00012 0.05483 0.12158 0.09305 -0.18603 23 1PY 0.00012 0.00066 -0.15896 -0.12615 -0.01007 24 1PZ 0.47921 -0.00004 -0.00005 -0.00003 0.00005 25 7 H 1S 0.00103 0.18645 0.35216 0.31446 0.26582 26 8 H 1S 0.00053 -0.27804 -0.18824 0.26398 0.02001 27 9 H 1S 0.00052 0.27808 -0.18821 -0.26399 -0.01998 28 10 H 1S 0.00102 -0.18648 0.35217 -0.31444 -0.26582 29 11 H 1S -0.36305 0.15694 -0.23610 0.18203 -0.27397 30 12 H 1S -0.36306 -0.15696 -0.23610 -0.18202 0.27396 31 13 H 1S 0.36418 0.15699 -0.23605 0.18197 -0.27397 32 14 H 1S 0.36419 -0.15698 -0.23606 -0.18198 0.27396 31 32 V V Eigenvalues -- 0.24189 0.24205 1 1 C 1S -0.15166 0.12759 2 1PX 0.07807 -0.27280 3 1PY -0.28739 -0.00758 4 1PZ 0.00002 0.00004 5 2 C 1S 0.06369 -0.31229 6 1PX 0.45504 0.05255 7 1PY 0.14393 0.23845 8 1PZ -0.00005 -0.00004 9 3 C 1S -0.06415 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24 1PZ 0.00000 -0.00666 0.00001 0.00000 0.00001 25 7 H 1S -0.07786 0.00001 0.01054 0.00390 -0.00475 26 8 H 1S 0.02301 0.00000 0.03734 -0.04622 -0.02669 27 9 H 1S 0.36297 -0.00012 -0.01946 0.01052 0.01494 28 10 H 1S -0.00664 0.00000 0.56956 0.01272 0.80054 29 11 H 1S 0.01732 0.09577 -0.00225 0.00184 0.00358 30 12 H 1S -0.00183 0.00165 0.02166 0.02970 -0.01607 31 13 H 1S 0.01728 -0.09582 -0.00224 0.00184 0.00359 32 14 H 1S -0.00183 -0.00167 0.02162 0.02965 -0.01605 16 17 18 19 20 16 1PZ 0.99108 17 5 C 1S 0.00008 1.08214 18 1PX -0.00013 0.04185 1.03492 19 1PY 0.00005 0.01908 0.03019 0.99709 20 1PZ 0.15435 0.00002 -0.00002 -0.00002 1.14178 21 6 C 1S 0.00000 0.20162 -0.03429 -0.44148 -0.00012 22 1PX 0.00001 -0.03426 0.08712 0.03384 0.00000 23 1PY -0.00002 0.44149 -0.03390 -0.74285 -0.00022 24 1PZ 0.02359 0.00012 0.00000 -0.00022 0.06033 25 7 H 1S 0.00000 0.03337 -0.00262 -0.06592 -0.00002 26 8 H 1S -0.00002 0.00947 -0.00601 -0.00335 0.00000 27 9 H 1S 0.00000 0.04503 -0.07871 0.03043 -0.00002 28 10 H 1S -0.00010 -0.02293 0.02967 -0.00648 0.00001 29 11 H 1S -0.03896 0.50333 0.41288 0.25774 -0.68768 30 12 H 1S 0.02511 -0.00603 0.00518 0.00620 -0.00921 31 13 H 1S 0.03898 0.50332 0.41239 0.25738 0.68811 32 14 H 1S -0.02511 -0.00601 0.00516 0.00619 0.00922 21 22 23 24 25 21 6 C 1S 1.08214 22 1PX 0.04185 1.03492 23 1PY -0.01909 -0.03019 0.99709 24 1PZ -0.00002 0.00002 -0.00002 1.14178 25 7 H 1S -0.02293 0.02967 0.00648 -0.00001 0.86695 26 8 H 1S 0.04503 -0.07871 -0.03043 0.00002 -0.01568 27 9 H 1S 0.00947 -0.00601 0.00335 0.00000 -0.01303 28 10 H 1S 0.03337 -0.00261 0.06592 0.00002 0.01217 29 11 H 1S -0.00603 0.00518 -0.00620 0.00921 -0.00626 30 12 H 1S 0.50333 0.41285 -0.25777 0.68769 -0.00133 31 13 H 1S -0.00601 0.00516 -0.00619 -0.00922 -0.00625 32 14 H 1S 0.50332 0.41238 -0.25741 -0.68810 -0.00130 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S -0.01191 0.85896 28 10 H 1S -0.01303 -0.01568 0.86695 29 11 H 1S 0.00571 -0.00564 -0.00133 0.86166 30 12 H 1S -0.00564 0.00571 -0.00626 0.04067 0.86166 31 13 H 1S 0.00570 -0.00563 -0.00130 0.02324 -0.02762 32 14 H 1S -0.00563 0.00570 -0.00625 -0.02762 0.02324 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.04073 0.86165 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX 0.00000 0.97385 3 1PY 0.00000 0.00000 1.05131 4 1PZ 0.00000 0.00000 0.00000 0.99108 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 1.04255 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.10258 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04254 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 0.99230 12 1PZ 0.00000 1.02873 13 4 C 1S 0.00000 0.00000 1.11247 14 1PX 0.00000 0.00000 0.00000 0.97385 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05131 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 0.99108 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 1.08214 22 1PX 0.00000 1.03492 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14178 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 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 0.85896 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 0.86166 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 1.11247 2 1PX 0.97385 3 1PY 1.05131 4 1PZ 0.99108 5 2 C 1S 1.10258 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.10258 10 1PX 1.04254 11 1PY 0.99230 12 1PZ 1.02873 13 4 C 1S 1.11247 14 1PX 0.97385 15 1PY 1.05131 16 1PZ 0.99108 17 5 C 1S 1.08214 18 1PX 1.03492 19 1PY 0.99709 20 1PZ 1.14178 21 6 C 1S 1.08214 22 1PX 1.03492 23 1PY 0.99709 24 1PZ 1.14178 25 7 H 1S 0.86695 26 8 H 1S 0.85896 27 9 H 1S 0.85896 28 10 H 1S 0.86695 29 11 H 1S 0.86166 30 12 H 1S 0.86166 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 4.128706 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 4.166149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128705 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255919 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255918 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 0.866951 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 0.858965 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 0.861660 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861660 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 0.861650 0.000000 14 H 0.000000 0.861651 Mulliken charges: 1 1 C -0.128706 2 C -0.166149 3 C -0.166149 4 C -0.128705 5 C -0.255919 6 C -0.255918 7 H 0.133049 8 H 0.141035 9 H 0.141035 10 H 0.133049 11 H 0.138340 12 H 0.138340 13 H 0.138350 14 H 0.138349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004343 2 C -0.025114 3 C -0.025114 4 C 0.004344 5 C 0.020770 6 C 0.020771 APT charges: 1 1 C -0.107746 2 C -0.191569 3 C -0.191570 4 C -0.107745 5 C -0.298581 6 C -0.298580 7 H 0.154046 8 H 0.161188 9 H 0.161188 10 H 0.154046 11 H 0.141329 12 H 0.141328 13 H 0.141330 14 H 0.141330 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046299 2 C -0.030381 3 C -0.030382 4 C 0.046301 5 C -0.015922 6 C -0.015921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255186567D+02 E-N=-2.257196855472D+02 KE=-1.967253221974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071445 -1.079931 2 O -0.953806 -0.963453 3 O -0.949349 -0.950590 4 O -0.798434 -0.790397 5 O -0.760410 -0.751762 6 O -0.631762 -0.617144 7 O -0.588400 -0.618627 8 O -0.572665 -0.574426 9 O -0.534306 -0.461581 10 O -0.511280 -0.498054 11 O -0.484569 -0.473055 12 O -0.460508 -0.478087 13 O -0.428077 -0.412366 14 O -0.417006 -0.408644 15 O -0.413748 -0.414130 16 O -0.321932 -0.344019 17 V 0.021941 -0.264830 18 V 0.081393 -0.224237 19 V 0.146785 -0.178854 20 V 0.153324 -0.187398 21 V 0.171309 -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 0.219073 -0.211388 27 V 0.221559 -0.227489 28 V 0.228963 -0.227934 29 V 0.232780 -0.216087 30 V 0.236328 -0.211996 31 V 0.241889 -0.158230 32 V 0.242055 -0.192535 Total kinetic energy from orbitals=-1.967253221974D+01 Exact polarizability: 58.830 0.000 58.573 0.000 0.000 19.529 Approx polarizability: 46.076 0.000 39.304 0.000 -0.001 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 --- -90.4076 -6.5126 -6.3838 -5.5993 -0.0019 0.0263 Low frequencies --- 0.3043 257.2806 424.4728 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0666037 1.8250275 7.5255586 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 -- -90.4067 257.2804 424.4728 Red. masses -- 1.6443 2.1012 1.9803 Frc consts -- 0.0079 0.0819 0.2102 IR Inten -- 0.0000 0.3601 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 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 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.18 4 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.11 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 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 7 1 0.00 0.00 0.17 0.00 0.00 0.49 0.00 0.00 -0.18 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 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 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 -- 512.2760 555.5131 700.8858 Red. masses -- 5.5623 6.5989 1.0953 Frc consts -- 0.8600 1.1998 0.3170 IR Inten -- 0.4167 0.4355 119.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.00 0.01 0.39 0.00 0.00 0.00 0.01 2 6 0.21 0.19 0.00 -0.23 0.03 0.00 0.00 0.00 0.03 3 6 -0.21 0.19 0.00 -0.23 -0.03 0.00 0.00 0.00 0.03 4 6 -0.15 0.05 0.00 0.01 -0.39 0.00 0.00 0.00 0.01 5 6 -0.22 -0.22 0.00 0.21 -0.04 0.00 0.00 0.00 0.06 6 6 0.22 -0.22 0.00 0.21 0.04 0.00 0.00 0.00 0.06 7 1 -0.11 0.04 0.00 0.05 0.37 0.00 0.00 0.00 -0.39 8 1 0.26 0.06 0.00 -0.10 -0.22 0.00 0.00 0.00 -0.30 9 1 -0.26 0.06 0.00 -0.10 0.22 0.00 0.00 0.00 -0.30 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 -- 819.8319 822.0688 864.2545 Red. masses -- 1.2757 1.2376 5.7910 Frc consts -- 0.5052 0.4928 2.5485 IR Inten -- 12.2316 0.0000 2.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.28 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 0.05 0.00 0.00 0.06 0.26 -0.16 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.28 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 -0.08 0.00 0.00 -0.07 0.18 -0.11 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 0.61 0.10 0.25 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 -0.52 0.00 0.00 -0.15 0.22 -0.16 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 -- 954.3451 957.6804 972.0288 Red. masses -- 1.3806 1.5281 3.6280 Frc consts -- 0.7408 0.8258 2.0196 IR Inten -- 0.3505 0.0000 7.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 -0.11 -0.12 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 0.08 0.00 0.00 0.14 -0.07 0.01 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 -0.01 -0.11 0.12 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 0.02 0.00 0.00 0.07 0.20 -0.22 0.00 7 1 0.00 0.00 0.52 0.00 0.00 -0.10 -0.43 -0.13 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 0.63 -0.15 0.12 0.00 9 1 0.00 0.00 -0.41 0.00 0.00 -0.63 -0.15 -0.12 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 -- 1019.6443 1044.4568 1076.8549 Red. masses -- 2.0344 1.8462 2.3550 Frc consts -- 1.2462 1.1866 1.6090 IR Inten -- 0.0000 19.8487 2.3642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.07 0.11 0.00 0.00 0.11 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 -0.06 -0.06 -0.02 0.00 0.12 -0.17 0.00 4 6 0.00 0.00 0.14 -0.07 0.11 0.00 0.00 -0.11 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 0.15 -0.13 -0.03 0.00 -0.05 -0.05 0.00 7 1 0.00 0.00 0.43 0.11 0.09 0.00 -0.58 0.09 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 0.15 -0.24 -0.37 0.00 0.06 -0.24 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 -- 1149.2895 1156.0097 1179.8699 Red. masses -- 1.1092 1.0951 1.2057 Frc consts -- 0.8632 0.8622 0.9889 IR Inten -- 0.0005 0.0000 0.1086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.04 -0.01 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 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.02 -0.04 0.01 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 0.04 0.00 0.00 -0.06 0.04 0.07 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.01 0.16 0.01 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 0.02 0.00 0.00 0.00 -0.30 -0.61 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 -- 1209.2142 1217.8222 1249.8221 Red. masses -- 1.0189 1.0433 1.1264 Frc consts -- 0.8778 0.9117 1.0367 IR Inten -- 0.0572 11.0224 14.7181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 0.00 0.01 0.03 0.00 0.06 0.04 0.00 6 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.06 0.04 0.00 7 1 0.57 0.00 0.00 0.29 0.01 0.00 -0.05 -0.01 0.00 8 1 -0.16 0.34 0.00 -0.01 0.05 0.00 0.02 -0.03 0.00 9 1 0.16 0.34 0.00 -0.01 -0.05 0.00 -0.02 -0.03 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 -- 1266.3180 1308.9344 1317.1977 Red. masses -- 1.0842 2.6498 1.3021 Frc consts -- 1.0243 2.6749 1.3311 IR Inten -- 36.8357 12.9069 0.5949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.08 0.00 -0.08 -0.02 0.00 2 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.03 0.07 0.00 3 6 -0.01 0.01 0.00 0.00 0.02 0.00 0.03 0.07 0.00 4 6 0.00 0.00 0.00 0.04 -0.08 0.00 0.08 -0.02 0.00 5 6 0.05 0.03 0.00 -0.10 0.24 0.00 0.00 -0.04 0.00 6 6 0.05 -0.03 0.00 -0.10 -0.24 0.00 0.00 -0.04 0.00 7 1 -0.04 0.00 0.00 0.47 0.06 0.00 0.42 0.00 0.00 8 1 -0.02 0.02 0.00 -0.12 0.24 0.00 0.21 -0.42 0.00 9 1 -0.02 -0.02 0.00 -0.12 -0.24 0.00 -0.21 -0.42 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 -- 1362.8385 1384.4758 1765.1290 Red. masses -- 1.9119 2.4659 9.2574 Frc consts -- 2.0922 2.7849 16.9939 IR Inten -- 17.2089 1.1198 5.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.39 -0.18 0.00 2 6 -0.02 0.03 0.00 0.02 0.21 0.00 -0.31 0.31 0.00 3 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.31 -0.31 0.00 4 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.39 0.18 0.00 5 6 -0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 6 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 7 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.18 0.00 8 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.04 0.00 9 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.22 -0.04 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 -- 1785.7455 2650.9441 2673.6796 Red. masses -- 9.1278 1.0776 1.0887 Frc consts -- 17.1497 4.4616 4.5854 IR Inten -- 4.4484 0.0000 83.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.17 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 0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 6 6 -0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 7 1 -0.05 -0.19 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 0.06 -0.25 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 -- 2732.5111 2735.0209 2745.5397 Red. masses -- 1.0524 1.0456 1.0688 Frc consts -- 4.6297 4.6081 4.7467 IR Inten -- 8.3193 51.6911 97.4111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 5 6 0.03 0.03 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 0.03 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 7 1 0.00 0.09 0.00 0.00 0.10 0.00 -0.01 0.60 0.00 8 1 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.32 -0.16 0.00 9 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.32 -0.16 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 -0.16 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 -0.15 -0.40 0.25 -0.15 -0.40 -0.03 0.02 0.05 34 35 36 A A A Frequencies -- 2749.0216 2758.3560 2767.9830 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8102 4.8780 IR Inten -- 61.8684 74.2832 79.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 0.02 0.00 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 3 6 0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 4 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.63 0.00 -0.01 0.35 0.00 -0.01 0.30 0.00 8 1 -0.28 -0.14 0.00 0.55 0.27 0.00 0.57 0.28 0.00 9 1 -0.28 0.14 0.00 -0.55 0.27 0.00 0.57 -0.28 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 -- 355.78414 363.20853 696.49786 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24344 0.23847 0.12436 Rotational constants (GHZ): 5.07257 4.96888 2.59117 1 imaginary frequencies ignored. Zero-point vibrational energy 299947.6 (Joules/Mol) 71.68919 (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 1008.42 (Kelvin) 1179.55 1182.77 1243.47 1373.09 1377.89 1398.53 1467.04 1502.74 1549.35 1653.57 1663.24 1697.57 1739.79 1752.17 1798.21 1821.95 1883.26 1895.15 1960.82 1991.95 2539.62 2569.29 3814.11 3846.82 3931.47 3935.08 3950.21 3955.22 3968.65 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 0.190973D-39 -39.719029 -91.456444 Total V=0 0.675223D+13 12.829447 29.540894 Vib (Bot) 0.631530D-52 -52.199606 -120.194035 Vib (Bot) 1 0.755947D+00 -0.121509 -0.279784 Vib (Bot) 2 0.412247D+00 -0.384843 -0.886134 Vib (Bot) 3 0.317317D+00 -0.498506 -1.147853 Vib (Bot) 4 0.281003D+00 -0.551289 -1.269389 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 5.030978 11.584254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098354 -0.000026070 0.000000232 2 6 -0.000089123 -0.000145036 -0.000000504 3 6 -0.000084089 0.000148863 0.000000156 4 6 0.000092261 0.000023278 -0.000000412 5 6 0.000239683 0.000099638 0.000000699 6 6 0.000238860 -0.000099540 -0.000000049 7 1 -0.000011903 -0.000003229 0.000000508 8 1 -0.000032273 0.000024472 0.000000229 9 1 -0.000031550 -0.000024289 -0.000000246 10 1 -0.000012277 0.000002278 -0.000000054 11 1 -0.000101683 -0.000047927 -0.000026068 12 1 -0.000101114 0.000047691 0.000026058 13 1 -0.000102713 -0.000048156 0.000026361 14 1 -0.000102435 0.000048026 -0.000026908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239683 RMS 0.000080040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136190 RMS 0.000036367 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 0.10010 Eigenvalues --- 0.10463 0.10734 0.10888 0.10993 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 --- 0.34547 0.37762 0.40381 0.42450 0.68388 Eigenvalues --- 0.73329 Eigenvalue 1 is -4.99D-04 should be greater than 0.000000 Eigenvector: D33 D30 D32 D29 D31 1 0.26712 0.26710 0.26710 0.26709 0.25860 D27 D28 D26 D25 D21 1 0.25860 0.25859 0.25859 0.25009 -0.18255 Angle between quadratic step and forces= 52.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048688 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00011 0.00000 0.00009 0.00009 2.53445 R2 2.83321 0.00004 0.00000 0.00021 0.00021 2.83343 R3 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 R4 2.76223 0.00014 0.00000 0.00041 0.00041 2.76264 R5 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R6 2.53437 0.00011 0.00000 0.00008 0.00008 2.53445 R7 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R8 2.83321 0.00004 0.00000 0.00022 0.00022 2.83343 R9 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 R10 2.91554 0.00002 0.00000 0.00028 0.00028 2.91582 R11 2.09921 -0.00005 0.00000 -0.00027 -0.00027 2.09894 R12 2.09922 -0.00005 0.00000 -0.00026 -0.00026 2.09896 R13 2.09921 -0.00005 0.00000 -0.00027 -0.00027 2.09894 R14 2.09922 -0.00005 0.00000 -0.00026 -0.00026 2.09896 A1 2.15284 0.00002 0.00000 0.00024 0.00024 2.15309 A2 2.12698 -0.00002 0.00000 -0.00021 -0.00021 2.12677 A3 2.00336 0.00000 0.00000 -0.00003 -0.00003 2.00333 A4 2.11139 -0.00003 0.00000 -0.00014 -0.00014 2.11125 A5 2.13115 0.00005 0.00000 0.00045 0.00045 2.13160 A6 2.04064 -0.00002 0.00000 -0.00031 -0.00031 2.04033 A7 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A8 2.04064 -0.00002 0.00000 -0.00031 -0.00031 2.04033 A9 2.13116 0.00005 0.00000 0.00045 0.00045 2.13160 A10 2.15284 0.00002 0.00000 0.00024 0.00024 2.15309 A11 2.12698 -0.00002 0.00000 -0.00021 -0.00021 2.12677 A12 2.00336 0.00000 0.00000 -0.00003 -0.00003 2.00333 A13 2.01895 0.00001 0.00000 -0.00011 -0.00011 2.01884 A14 1.89321 -0.00002 0.00000 -0.00049 -0.00049 1.89272 A15 1.89316 -0.00002 0.00000 -0.00053 -0.00053 1.89263 A16 1.90494 -0.00001 0.00000 -0.00029 -0.00029 1.90465 A17 1.90495 -0.00001 0.00000 -0.00027 -0.00027 1.90468 A18 1.84031 0.00006 0.00000 0.00188 0.00188 1.84219 A19 2.01895 0.00001 0.00000 -0.00011 -0.00011 2.01884 A20 1.89320 -0.00002 0.00000 -0.00048 -0.00048 1.89272 A21 1.89316 -0.00002 0.00000 -0.00053 -0.00053 1.89263 A22 1.90493 -0.00001 0.00000 -0.00028 -0.00029 1.90465 A23 1.90495 -0.00001 0.00000 -0.00027 -0.00027 1.90468 A24 1.84031 0.00006 0.00000 0.00188 0.00188 1.84219 D1 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D2 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D3 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D5 0.00046 0.00000 0.00000 0.00049 0.00049 0.00095 D6 2.14677 -0.00003 0.00000 -0.00034 -0.00034 2.14642 D7 -2.14585 0.00003 0.00000 0.00134 0.00134 -2.14451 D8 -3.14118 0.00000 0.00000 0.00044 0.00044 -3.14074 D9 -0.99487 -0.00003 0.00000 -0.00039 -0.00039 -0.99527 D10 0.99570 0.00003 0.00000 0.00129 0.00129 0.99699 D11 -0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00042 D12 3.14138 0.00000 0.00000 -0.00021 -0.00021 3.14117 D13 3.14140 0.00000 0.00000 -0.00022 -0.00022 3.14117 D14 -0.00020 0.00000 0.00000 -0.00022 -0.00022 -0.00042 D15 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D16 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D17 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D18 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D19 0.00049 0.00000 0.00000 0.00046 0.00046 0.00095 D20 2.14681 -0.00003 0.00000 -0.00039 -0.00039 2.14642 D21 -2.14581 0.00003 0.00000 0.00130 0.00130 -2.14451 D22 -3.14115 0.00000 0.00000 0.00041 0.00041 -3.14074 D23 -0.99483 -0.00003 0.00000 -0.00043 -0.00043 -0.99527 D24 0.99573 0.00003 0.00000 0.00125 0.00125 0.99699 D25 -0.00066 0.00000 0.00000 -0.00066 -0.00066 -0.00131 D26 -2.14076 0.00003 0.00000 0.00028 0.00028 -2.14048 D27 2.13942 -0.00003 0.00000 -0.00165 -0.00165 2.13776 D28 -2.14078 0.00003 0.00000 0.00030 0.00030 -2.14048 D29 2.00230 0.00006 0.00000 0.00124 0.00124 2.00354 D30 -0.00070 0.00000 0.00000 -0.00070 -0.00070 -0.00140 D31 2.13941 -0.00003 0.00000 -0.00165 -0.00165 2.13776 D32 -0.00070 0.00000 0.00000 -0.00070 -0.00070 -0.00140 D33 -2.00370 -0.00006 0.00000 -0.00264 -0.00264 -2.00635 Item Value Threshold Converged? 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:47:51 2018.