Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9076. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\S P3815_CYCLOHEXENE_OPT_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09021 -1.4085 0.32666 H -0.17707 -1.39553 1.43443 H -0.10353 -2.47447 0.03154 C -1.25862 -0.66892 -0.25692 H -2.06867 -1.2664 -0.65974 C -1.25865 0.66892 -0.25685 C -0.09024 1.40847 0.32675 H -0.10361 2.47448 0.03179 H -2.06871 1.26641 -0.65961 H -0.17698 1.39533 1.43453 C 1.24775 -0.77043 -0.09235 H 1.50482 -1.12667 -1.10917 H 2.04891 -1.14328 0.57219 C 1.24768 0.77047 -0.0925 H 2.04899 1.14353 0.57173 H 1.50442 1.12654 -1.10947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.5009 estimate D2E/DX2 ! ! R8 R(6,9) 1.0842 estimate D2E/DX2 ! ! R9 R(7,8) 1.1061 estimate D2E/DX2 ! ! R10 R(7,10) 1.1112 estimate D2E/DX2 ! ! R11 R(7,14) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0377 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7239 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5247 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2075 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.6979 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.4869 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0358 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5217 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4424 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.5208 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.4427 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.0364 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.2081 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.7253 estimate D2E/DX2 ! ! A15 A(6,7,14) 111.4834 estimate D2E/DX2 ! ! A16 A(8,7,10) 106.0381 estimate D2E/DX2 ! ! A17 A(8,7,14) 109.6986 estimate D2E/DX2 ! ! A18 A(10,7,14) 109.5256 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5463 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0383 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4695 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9692 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7552 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7133 estimate D2E/DX2 ! ! A25 A(7,14,11) 114.4681 estimate D2E/DX2 ! ! A26 A(7,14,15) 109.0394 estimate D2E/DX2 ! ! A27 A(7,14,16) 108.546 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7134 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7557 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9695 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.7997 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.103 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.5864 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -165.5109 estimate D2E/DX2 ! ! D5 D(11,1,4,5) 137.3583 estimate D2E/DX2 ! ! D6 D(11,1,4,6) -42.739 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 158.3835 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 43.3749 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -79.9292 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 42.3883 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -72.6203 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 164.0755 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -81.2439 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 163.7474 estimate D2E/DX2 ! ! D15 D(4,1,11,14) 40.4433 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0021 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -179.896 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.8983 estimate D2E/DX2 ! ! D19 D(5,4,6,9) 0.0002 estimate D2E/DX2 ! ! D20 D(4,6,7,8) 165.5138 estimate D2E/DX2 ! ! D21 D(4,6,7,10) -78.0984 estimate D2E/DX2 ! ! D22 D(4,6,7,14) 42.7433 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -14.5817 estimate D2E/DX2 ! ! D24 D(9,6,7,10) 101.806 estimate D2E/DX2 ! ! D25 D(9,6,7,14) -137.3523 estimate D2E/DX2 ! ! D26 D(6,7,14,11) -40.4666 estimate D2E/DX2 ! ! D27 D(6,7,14,15) -163.7706 estimate D2E/DX2 ! ! D28 D(6,7,14,16) 81.2201 estimate D2E/DX2 ! ! D29 D(8,7,14,11) -164.0975 estimate D2E/DX2 ! ! D30 D(8,7,14,15) 72.5985 estimate D2E/DX2 ! ! D31 D(8,7,14,16) -42.4108 estimate D2E/DX2 ! ! D32 D(10,7,14,11) 79.906 estimate D2E/DX2 ! ! D33 D(10,7,14,15) -43.398 estimate D2E/DX2 ! ! D34 D(10,7,14,16) -158.4074 estimate D2E/DX2 ! ! D35 D(1,11,14,7) 0.0159 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 122.9567 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -121.5558 estimate D2E/DX2 ! ! D38 D(12,11,14,7) 121.5887 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4705 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.017 estimate D2E/DX2 ! ! D41 D(13,11,14,7) -122.9244 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0163 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.5039 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090213 -1.408500 0.326661 2 1 0 -0.177066 -1.395533 1.434433 3 1 0 -0.103532 -2.474471 0.031540 4 6 0 -1.258619 -0.668921 -0.256916 5 1 0 -2.068665 -1.266402 -0.659735 6 6 0 -1.258645 0.668917 -0.256854 7 6 0 -0.090237 1.408468 0.326754 8 1 0 -0.103614 2.474481 0.031788 9 1 0 -2.068713 1.266407 -0.659613 10 1 0 -0.176982 1.395332 1.434530 11 6 0 1.247750 -0.770432 -0.092346 12 1 0 1.504822 -1.126665 -1.109172 13 1 0 2.048907 -1.143281 0.572189 14 6 0 1.247680 0.770474 -0.092501 15 1 0 2.048991 1.143531 0.571729 16 1 0 1.504417 1.126535 -1.109472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106150 1.771334 0.000000 4 C 1.500904 2.135037 2.162740 0.000000 5 H 2.215275 2.824953 2.408120 1.084168 0.000000 6 C 2.453851 2.879621 3.361301 1.337838 2.136330 7 C 2.816968 3.016109 3.894168 2.453840 3.470197 8 H 3.894184 4.117015 4.948952 3.361304 4.281803 9 H 3.470205 3.879340 4.281798 2.136331 2.532809 10 H 3.016020 2.790865 4.116935 2.879595 3.879335 11 C 1.540403 2.179887 2.178316 2.513816 3.400959 12 H 2.164529 3.061203 2.388432 2.927879 3.604349 13 H 2.169438 2.400427 2.587926 3.442697 4.299674 14 C 2.591058 3.008823 3.517219 2.894896 3.933035 15 H 3.339029 3.485173 4.244420 3.861595 4.927410 16 H 3.321404 3.957229 4.105442 3.403657 4.323809 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162746 1.106150 0.000000 9 H 1.084168 2.215281 2.408130 0.000000 10 H 2.135053 1.111245 1.771336 2.825014 0.000000 11 C 2.894962 2.591034 3.517251 3.933120 3.008612 12 H 3.404014 3.321595 4.105741 4.324240 3.957190 13 H 3.861512 3.338802 4.244241 4.927345 3.484648 14 C 2.513760 1.540400 2.178321 3.400886 2.179893 15 H 3.442712 2.169447 2.587793 4.299626 2.400580 16 H 2.927607 2.164521 2.388555 3.604053 3.061258 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767280 0.000000 14 C 1.540906 2.167690 2.178586 0.000000 15 H 2.178586 2.876689 2.286812 1.105655 0.000000 16 H 2.167696 2.253200 2.876894 1.107666 1.767282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408466 0.094587 0.328018 2 1 0 -1.395489 0.105967 1.439131 3 1 0 -2.474428 0.128282 0.034490 4 6 0 -0.668489 1.299699 -0.174827 5 1 0 -1.265695 2.135441 -0.521672 6 6 0 0.669349 1.299276 -0.174771 7 6 0 1.408502 0.093668 0.328096 8 1 0 2.474524 0.126702 0.034714 9 1 0 1.267114 2.134639 -0.521562 10 1 0 1.395376 0.104948 1.439206 11 6 0 -0.770835 -1.212026 -0.180933 12 1 0 -1.127137 -1.399297 -1.212874 13 1 0 -1.143962 -2.056360 0.427633 14 6 0 0.770071 -1.212458 -0.181093 15 1 0 1.142850 -2.057173 0.427155 16 1 0 1.126063 -1.399621 -1.213160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174373 4.6014131 2.5922014 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.661615046417 0.178743851712 0.619864095948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.637091285509 0.200248138801 2.719563695006 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 H3 Shell 3 S 6 bf 6 - 6 -4.675990554086 0.242417868158 0.065177226164 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 C4 Shell 4 SP 6 bf 7 - 10 -1.263261731419 2.456074458391 -0.330374417254 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 H5 Shell 5 S 6 bf 11 - 11 -2.391816086466 4.035398775495 -0.985817137717 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 C6 Shell 6 SP 6 bf 12 - 15 1.264885573346 2.455274982619 -0.330269274898 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 C7 Shell 7 SP 6 bf 16 - 19 2.661682716520 0.177007319807 0.620010745858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.676172897332 0.239431306298 0.065599509122 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 21 - 21 2.394499032114 4.033882299526 -0.985609526050 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 22 - 22 2.636878891003 0.198323874483 2.719704313669 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 C11 Shell 11 SP 6 bf 23 - 26 -1.456667862235 -2.290397474782 -0.341914628116 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 H12 Shell 12 S 6 bf 27 - 27 -2.129980005230 -2.644287363918 -2.292000418546 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 28 - 28 -2.161774013175 -3.885957231015 0.808108991615 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 C14 Shell 14 SP 6 bf 29 - 32 1.455222362102 -2.291213715399 -0.342215249337 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 H15 Shell 15 S 6 bf 33 - 33 2.159674107048 -3.887493291695 0.807205150071 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 H16 Shell 16 S 6 bf 34 - 34 2.127950945589 -2.644900910222 -2.292539436534 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309696318 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.175960284676E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9999 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35652 0.46409 0.01517 0.36623 -0.07450 2 1PX 0.09304 -0.02257 0.02423 -0.11227 0.00742 3 1PY -0.00569 -0.00904 0.18612 0.01386 -0.27833 4 1PZ -0.03847 -0.02571 -0.00133 0.08651 -0.01343 5 2 H 1S 0.14702 0.19284 0.00663 0.21387 -0.04129 6 3 H 1S 0.12727 0.22556 -0.00180 0.21340 -0.04061 7 4 C 1S 0.35198 0.19878 0.43294 -0.20303 -0.28104 8 1PX 0.07257 -0.15554 0.13534 -0.20206 0.20582 9 1PY -0.09553 -0.07835 0.05038 -0.16572 -0.01383 10 1PZ 0.03057 0.03012 0.00069 0.09869 -0.01285 11 5 H 1S 0.10901 0.10027 0.18293 -0.11904 -0.20159 12 6 C 1S 0.35199 -0.19894 0.43286 -0.20301 0.28107 13 1PX -0.07263 -0.15544 -0.13538 0.20196 0.20580 14 1PY -0.09549 0.07844 0.05050 -0.16585 0.01372 15 1PZ 0.03056 -0.03012 0.00067 0.09871 0.01287 16 7 C 1S 0.35653 -0.46408 0.01499 0.36625 0.07448 17 1PX -0.09305 -0.02255 -0.02412 0.11227 0.00759 18 1PY -0.00563 0.00899 0.18613 0.01380 0.27831 19 1PZ -0.03848 0.02573 -0.00131 0.08652 0.01347 20 8 H 1S 0.12728 -0.22555 -0.00189 0.21341 0.04059 21 9 H 1S 0.10902 -0.10034 0.18289 -0.11903 0.20161 22 10 H 1S 0.14702 -0.19282 0.00656 0.21388 0.04129 23 11 C 1S 0.35588 0.24445 -0.38422 -0.19742 0.34967 24 1PX 0.04898 -0.14708 -0.07148 -0.14397 -0.18693 25 1PY 0.07719 0.07744 0.06888 0.15897 -0.06348 26 1PZ 0.02087 0.02815 0.00595 0.09468 -0.00591 27 12 H 1S 0.14180 0.11494 -0.17176 -0.12882 0.20130 28 13 H 1S 0.13508 0.11461 -0.18900 -0.10169 0.22194 29 14 C 1S 0.35589 -0.24430 -0.38430 -0.19744 -0.34967 30 1PX -0.04893 -0.14715 0.07147 0.14406 -0.18689 31 1PY 0.07722 -0.07737 0.06882 0.15888 0.06358 32 1PZ 0.02089 -0.02816 0.00593 0.09469 0.00596 33 15 H 1S 0.13508 -0.11454 -0.18904 -0.10171 -0.22193 34 16 H 1S 0.14180 -0.11487 -0.17178 -0.12883 -0.20129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S 0.21330 0.02535 -0.01999 -0.01691 0.03642 2 1PX -0.12531 -0.33803 -0.00861 0.03489 -0.26058 3 1PY -0.06620 0.00921 -0.06235 0.39796 -0.00487 4 1PZ 0.22715 -0.05952 0.30910 0.15229 -0.36961 5 2 H 1S 0.24190 -0.02760 0.20141 0.10674 -0.25111 6 3 H 1S 0.13828 0.24060 -0.06025 -0.05348 0.28279 7 4 C 1S -0.26397 0.02296 0.01213 0.01784 -0.08352 8 1PX 0.17583 -0.23251 0.07882 -0.26569 0.03463 9 1PY -0.11796 0.29162 0.19503 -0.08144 -0.07731 10 1PZ 0.08046 -0.14149 0.06999 0.22656 -0.04244 11 5 H 1S -0.27112 0.27265 0.06109 0.02145 -0.09597 12 6 C 1S 0.26397 0.02286 0.01225 0.01789 0.08352 13 1PX 0.17606 0.23263 -0.07862 0.26564 0.03425 14 1PY 0.11787 0.29142 0.19515 -0.08155 0.07733 15 1PZ -0.08053 -0.14143 0.06992 0.22659 0.04246 16 7 C 1S -0.21327 0.02545 -0.02010 -0.01694 -0.03641 17 1PX -0.12510 0.33810 0.00850 -0.03471 -0.26048 18 1PY 0.06633 0.00897 -0.06241 0.39797 0.00482 19 1PZ -0.22734 -0.05939 0.30891 0.15247 0.36968 20 8 H 1S -0.13815 0.24067 -0.06028 -0.05357 -0.28270 21 9 H 1S 0.27120 0.27254 0.06123 0.02152 0.09581 22 10 H 1S -0.24201 -0.02751 0.20124 0.10683 0.25119 23 11 C 1S -0.18363 -0.00141 0.00449 -0.00973 -0.05824 24 1PX 0.07752 -0.17106 0.01444 0.27368 0.00021 25 1PY 0.10740 -0.16658 -0.21296 -0.24850 0.14075 26 1PZ 0.11286 -0.10015 0.38122 -0.17375 -0.22275 27 12 H 1S -0.18162 0.11958 -0.21755 0.07974 0.10633 28 13 H 1S -0.11648 0.08698 0.25444 -0.00350 -0.20462 29 14 C 1S 0.18362 -0.00149 0.00460 -0.00971 0.05820 30 1PX 0.07757 0.17091 -0.01443 -0.27385 0.00036 31 1PY -0.10738 -0.16663 -0.21305 -0.24839 -0.14082 32 1PZ -0.11315 -0.10010 0.38112 -0.17365 0.22267 33 15 H 1S 0.11640 0.08697 0.25448 -0.00339 0.20463 34 16 H 1S 0.18179 0.11946 -0.21746 0.07968 -0.10627 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.01270 0.09695 0.00564 -0.02405 -0.00269 2 1PX 0.13273 0.43090 -0.00017 -0.02617 0.32985 3 1PY -0.04913 0.00677 -0.17649 0.34543 -0.03079 4 1PZ -0.10400 -0.13766 0.31443 0.17512 0.03616 5 2 H 1S -0.07016 -0.04984 0.24699 0.13214 0.03618 6 3 H 1S -0.06894 -0.24445 -0.06384 -0.02161 -0.27853 7 4 C 1S -0.02802 0.03609 -0.06304 -0.01219 0.01180 8 1PX -0.35790 0.00411 0.10391 0.00143 -0.26173 9 1PY 0.10467 -0.27708 0.28733 -0.15087 0.01767 10 1PZ -0.14856 0.08756 0.04389 0.12887 0.08666 11 5 H 1S 0.23248 -0.17441 0.07764 -0.14601 0.12180 12 6 C 1S -0.02795 -0.03610 -0.06306 0.01216 0.01181 13 1PX 0.35800 0.00425 -0.10375 0.00119 0.26174 14 1PY 0.10450 0.27714 0.28728 0.15089 0.01773 15 1PZ -0.14850 -0.08757 0.04391 -0.12896 0.08651 16 7 C 1S 0.01267 -0.09694 0.00568 0.02407 -0.00266 17 1PX -0.13297 0.43089 0.00000 -0.02598 -0.32990 18 1PY -0.04906 -0.00714 -0.17644 -0.34542 -0.03102 19 1PZ -0.10377 0.13772 0.31434 -0.17517 0.03598 20 8 H 1S -0.06916 0.24446 -0.06382 0.02194 -0.27852 21 9 H 1S 0.23256 0.17443 0.07754 0.14586 0.12200 22 10 H 1S -0.06999 0.04985 0.24696 -0.13215 0.03609 23 11 C 1S 0.07517 0.04094 0.02754 -0.00119 -0.01904 24 1PX 0.31146 0.00547 0.10385 0.02782 -0.44082 25 1PY 0.23677 0.27618 0.20644 -0.24221 0.03274 26 1PZ 0.18943 -0.04922 -0.25169 -0.35140 -0.02857 27 12 H 1S -0.19771 0.01868 0.14697 0.29466 0.12519 28 13 H 1S -0.09817 -0.16360 -0.24594 -0.01486 0.08071 29 14 C 1S 0.07521 -0.04092 0.02755 0.00122 -0.01904 30 1PX -0.31129 0.00525 -0.10379 0.02742 0.44086 31 1PY 0.23687 -0.27609 0.20658 0.24216 0.03276 32 1PZ 0.18962 0.04915 -0.25176 0.35141 -0.02814 33 15 H 1S -0.09812 0.16353 -0.24601 0.01464 0.08079 34 16 H 1S -0.19772 -0.01871 0.14709 -0.29477 0.12478 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S 0.01472 -0.00828 0.01485 -0.06264 0.08395 2 1PX -0.01094 -0.04305 0.01608 -0.05690 0.18858 3 1PY 0.24087 -0.04610 -0.01450 0.48055 -0.05465 4 1PZ -0.20941 -0.17941 0.00339 0.04651 -0.08359 5 2 H 1S -0.16843 -0.18279 0.11109 -0.00160 0.01135 6 3 H 1S 0.07099 0.07936 -0.03231 -0.01477 0.15956 7 4 C 1S 0.01727 0.00423 -0.00510 -0.08127 -0.04961 8 1PX -0.02401 0.01093 0.00165 0.07927 0.13153 9 1PY -0.25932 0.23582 -0.25880 0.19531 0.09192 10 1PZ 0.08869 0.59123 -0.63789 -0.10973 0.01979 11 5 H 1S -0.18565 -0.01111 0.00557 -0.12867 0.07294 12 6 C 1S -0.01727 0.00423 0.00510 -0.08127 0.04957 13 1PX -0.02387 -0.01083 0.00177 -0.07914 0.13144 14 1PY 0.25933 0.23582 0.25879 0.19535 -0.09195 15 1PZ -0.08871 0.59123 0.63790 -0.10975 -0.01979 16 7 C 1S -0.01473 -0.00828 -0.01486 -0.06265 -0.08387 17 1PX -0.01107 0.04303 0.01609 0.05723 0.18851 18 1PY -0.24084 -0.04612 0.01448 0.48053 0.05444 19 1PZ 0.20942 -0.17940 -0.00339 0.04657 0.08351 20 8 H 1S -0.07096 0.07934 0.03230 -0.01480 -0.15956 21 9 H 1S 0.18563 -0.01111 -0.00557 -0.12867 -0.07293 22 10 H 1S 0.16845 -0.18278 -0.11109 -0.00161 -0.01128 23 11 C 1S -0.01009 0.05134 -0.03904 0.11939 0.14091 24 1PX 0.01298 -0.00440 0.05152 -0.10572 0.59319 25 1PY -0.24173 0.10350 -0.07974 0.34559 -0.08513 26 1PZ 0.27581 0.05970 -0.03143 0.12552 -0.03220 27 12 H 1S -0.19631 -0.03914 0.00748 0.07809 0.05609 28 13 H 1S 0.28394 -0.01324 0.01970 0.11472 0.06944 29 14 C 1S 0.01007 0.05135 0.03904 0.11934 -0.14097 30 1PX 0.01313 0.00448 0.05158 0.10608 0.59320 31 1PY 0.24173 0.10351 0.07971 0.34551 0.08466 32 1PZ -0.27581 0.05969 0.03144 0.12558 0.03206 33 15 H 1S -0.28391 -0.01327 -0.01971 0.11474 -0.06947 34 16 H 1S 0.19638 -0.03912 -0.00747 0.07804 -0.05611 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24756 0.01285 0.17485 0.05654 -0.03182 2 1PX 0.30826 -0.02604 0.25120 0.20283 0.21228 3 1PY 0.08594 -0.47946 -0.00657 0.04243 -0.00857 4 1PZ -0.28478 0.00477 -0.23114 0.11893 0.31581 5 2 H 1S 0.12173 -0.01636 0.11459 -0.18861 -0.31352 6 3 H 1S 0.03444 -0.02421 0.03970 0.19708 0.32340 7 4 C 1S -0.16967 0.15896 -0.07287 -0.05300 0.12197 8 1PX 0.12797 -0.20823 0.28880 0.03413 0.18691 9 1PY 0.31282 -0.19981 0.14501 0.05182 -0.10210 10 1PZ -0.09867 0.14309 0.00431 -0.03706 -0.03251 11 5 H 1S -0.08685 -0.05797 0.13654 0.00810 0.06941 12 6 C 1S -0.16967 -0.15898 0.07284 -0.05302 -0.12200 13 1PX -0.12780 -0.20811 0.28869 -0.03412 0.18695 14 1PY 0.31292 0.19998 -0.14515 0.05189 0.10193 15 1PZ -0.09864 -0.14311 -0.00431 -0.03702 0.03255 16 7 C 1S 0.24759 -0.01281 -0.17482 0.05658 0.03178 17 1PX -0.30824 -0.02578 0.25113 -0.20279 0.21230 18 1PY 0.08610 0.47948 0.00644 0.04250 0.00845 19 1PZ -0.28484 -0.00475 0.23118 0.11870 -0.31573 20 8 H 1S 0.03450 0.02423 -0.03966 0.19696 -0.32332 21 9 H 1S -0.08683 0.05797 -0.13656 0.00811 -0.06933 22 10 H 1S 0.12173 0.01635 -0.11463 -0.18843 0.31349 23 11 C 1S -0.09761 -0.15065 -0.24573 -0.02954 -0.03742 24 1PX 0.05618 0.05682 -0.23915 0.00055 -0.11061 25 1PY -0.18541 -0.30876 -0.24133 -0.16652 -0.06239 26 1PZ -0.13820 -0.10291 -0.15642 0.33528 0.15741 27 12 H 1S -0.10132 -0.00829 -0.09341 0.34291 0.14257 28 13 H 1S 0.04915 -0.06402 0.02714 -0.31435 -0.14981 29 14 C 1S -0.09758 0.15064 0.24572 -0.02960 0.03740 30 1PX -0.05649 0.05700 -0.23899 -0.00058 -0.11062 31 1PY -0.18541 0.30865 0.24139 -0.16667 0.06262 32 1PZ -0.13826 0.10299 0.15664 0.33506 -0.15761 33 15 H 1S 0.04915 0.06398 -0.02723 -0.31423 0.15006 34 16 H 1S -0.10131 0.00831 0.09353 0.34279 -0.14278 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05707 0.22870 -0.21955 0.09171 0.27055 2 1PX 0.25290 -0.01769 0.00814 0.02235 -0.15078 3 1PY 0.01014 0.05795 0.02038 -0.02130 0.12330 4 1PZ 0.23504 -0.01861 -0.26958 0.19722 0.02809 5 2 H 1S -0.21384 -0.13303 0.36202 -0.23811 -0.17842 6 3 H 1S 0.34485 -0.17962 0.06446 0.00829 -0.28316 7 4 C 1S -0.13012 -0.38974 -0.15603 -0.21446 -0.24548 8 1PX 0.08603 -0.19909 0.12400 -0.08761 0.22409 9 1PY -0.09149 -0.01202 -0.14672 -0.15807 -0.10227 10 1PZ 0.02089 0.00726 0.08374 0.03795 0.03616 11 5 H 1S 0.21975 0.20578 0.28874 0.23267 0.35476 12 6 C 1S -0.13004 0.38975 -0.15977 0.21167 -0.24550 13 1PX -0.08616 -0.19908 -0.12251 -0.08969 -0.22417 14 1PY -0.09149 0.01212 -0.14926 0.15556 -0.10220 15 1PZ 0.02087 -0.00726 0.08434 -0.03651 0.03617 16 7 C 1S -0.05711 -0.22875 -0.21786 -0.09542 0.27056 17 1PX -0.25301 -0.01767 -0.00849 0.02222 0.15087 18 1PY 0.01028 -0.05797 0.02007 0.02172 0.12317 19 1PZ 0.23520 0.01850 -0.26618 -0.20175 0.02815 20 8 H 1S 0.34501 0.17957 0.06455 -0.00717 -0.28317 21 9 H 1S 0.21977 -0.20576 0.29267 -0.22758 0.35483 22 10 H 1S -0.21401 0.13316 0.35785 0.24420 -0.17845 23 11 C 1S -0.08419 -0.01211 -0.12648 -0.07073 0.09012 24 1PX 0.02607 0.01168 0.05894 0.00890 -0.04063 25 1PY 0.12519 -0.17678 0.06903 0.15564 -0.06619 26 1PZ -0.17927 0.21726 0.14369 -0.30792 -0.00566 27 12 H 1S -0.08945 0.18574 0.21253 -0.19077 -0.07002 28 13 H 1S 0.26002 -0.21538 0.05781 0.31427 -0.09406 29 14 C 1S -0.08419 0.01207 -0.12761 0.06862 0.09002 30 1PX -0.02597 0.01171 -0.05905 0.00791 0.04058 31 1PY 0.12529 0.17685 0.07158 -0.15452 -0.06613 32 1PZ -0.17923 -0.21721 0.13844 0.31028 -0.00574 33 15 H 1S 0.26002 0.21542 0.06310 -0.31327 -0.09391 34 16 H 1S -0.08946 -0.18570 0.20920 0.19432 -0.06999 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21038 0.06292 0.07374 -0.33547 2 1PX 0.09018 -0.25380 0.08793 0.10841 3 1PY 0.10169 -0.03920 -0.03943 -0.02335 4 1PZ -0.02093 -0.03654 -0.00377 -0.12545 5 2 H 1S 0.14751 -0.00512 -0.05183 0.29735 6 3 H 1S 0.19431 -0.24641 0.01516 0.23772 7 4 C 1S -0.03571 0.16292 0.00519 -0.17668 8 1PX 0.02315 0.37555 -0.14595 -0.10920 9 1PY -0.04763 -0.21658 0.18649 -0.23194 10 1PZ 0.00947 0.09961 -0.06561 0.11822 11 5 H 1S 0.06333 0.23293 -0.20700 0.23634 12 6 C 1S -0.03514 -0.16306 -0.00522 0.17669 13 1PX -0.02444 0.37561 -0.14609 -0.10904 14 1PY -0.04836 0.21618 -0.18642 0.23202 15 1PZ 0.00981 -0.09955 0.06560 -0.11823 16 7 C 1S -0.21017 -0.06358 -0.07377 0.33551 17 1PX -0.08926 -0.25407 0.08795 0.10842 18 1PY 0.10158 0.03973 0.03941 0.02328 19 1PZ -0.02102 0.03649 0.00380 0.12550 20 8 H 1S 0.19348 0.24704 -0.01515 -0.23774 21 9 H 1S 0.06411 -0.23271 0.20704 -0.23635 22 10 H 1S 0.14747 0.00555 0.05183 -0.29739 23 11 C 1S 0.34841 -0.12048 -0.38302 -0.08263 24 1PX -0.21249 0.07803 0.03540 -0.04091 25 1PY -0.11032 0.08960 0.14056 0.10542 26 1PZ -0.04657 0.10559 0.09138 0.10305 27 12 H 1S -0.31138 0.19726 0.34330 0.12341 28 13 H 1S -0.30368 0.09931 0.29155 0.04699 29 14 C 1S 0.34784 0.12174 0.38316 0.08268 30 1PX 0.21213 0.07872 0.03538 -0.04096 31 1PY -0.11001 -0.09004 -0.14060 -0.10540 32 1PZ -0.04628 -0.10579 -0.09146 -0.10308 33 15 H 1S -0.30317 -0.10042 -0.29166 -0.04704 34 16 H 1S -0.31059 -0.19838 -0.34343 -0.12345 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX -0.04082 1.07266 3 1PY -0.00481 -0.00398 0.98636 4 1PZ 0.02589 0.04392 -0.00284 1.11387 5 2 H 1S 0.50152 0.03794 -0.00023 0.84136 0.85909 6 3 H 1S 0.51185 -0.80244 0.02574 -0.25619 0.01864 7 4 C 1S 0.22970 0.24549 0.37753 -0.16993 0.00340 8 1PX -0.20228 -0.11397 -0.31392 0.13769 0.00193 9 1PY -0.35704 -0.31730 -0.41048 0.25517 0.01687 10 1PZ 0.13742 0.12781 0.24020 0.04706 0.03661 11 5 H 1S -0.01874 -0.01317 -0.02412 0.01830 0.02999 12 6 C 1S -0.00201 -0.01022 -0.00051 -0.00526 0.00043 13 1PX 0.00741 0.01807 0.02186 -0.00501 -0.00419 14 1PY 0.00438 -0.01302 0.00440 -0.02486 -0.03871 15 1PZ -0.01158 -0.00667 -0.01847 -0.05426 -0.10022 16 7 C 1S -0.02973 -0.02089 0.00260 0.01218 0.00339 17 1PX 0.02089 0.00970 -0.00002 -0.01697 -0.00837 18 1PY 0.00258 -0.00002 -0.05097 -0.00207 0.00109 19 1PZ 0.01218 0.01698 -0.00208 -0.01657 0.00657 20 8 H 1S 0.01047 0.00518 -0.00095 -0.00263 -0.00117 21 9 H 1S 0.04481 0.04347 0.06664 -0.02686 0.00270 22 10 H 1S 0.00339 0.00837 0.00108 0.00657 0.02379 23 11 C 1S 0.19896 0.20118 -0.36086 -0.14845 0.00264 24 1PX -0.15516 -0.04801 0.26400 0.10483 0.00140 25 1PY 0.38398 0.30770 -0.51452 -0.23748 0.00153 26 1PZ 0.14552 0.11470 -0.23715 -0.02213 -0.00914 27 12 H 1S 0.00084 0.00175 0.00527 0.00732 0.05939 28 13 H 1S -0.00896 -0.00869 0.00118 0.00214 -0.01736 29 14 C 1S -0.00075 -0.01090 -0.00226 -0.00875 -0.00687 30 1PX 0.00425 0.02250 -0.02043 -0.00420 -0.00452 31 1PY -0.00698 0.00536 0.00880 -0.00312 -0.01096 32 1PZ -0.00343 0.00229 0.00406 -0.00148 -0.00317 33 15 H 1S 0.01892 0.01631 -0.03107 -0.01277 0.00453 34 16 H 1S 0.01972 0.01571 -0.03116 -0.00833 0.00231 6 7 8 9 10 6 3 H 1S 0.87140 7 4 C 1S -0.00734 1.11073 8 1PX -0.00175 -0.04377 1.00412 9 1PY 0.00137 0.04574 -0.03255 1.02254 10 1PZ -0.01332 -0.01478 0.01172 -0.00476 1.01892 11 5 H 1S -0.01618 0.57511 -0.43849 0.61441 -0.25511 12 6 C 1S 0.03733 0.32295 0.50967 -0.00733 0.00514 13 1PX -0.04672 -0.50968 -0.60706 -0.00399 0.00344 14 1PY 0.01203 -0.00700 0.00451 0.25044 0.29568 15 1PZ 0.03260 0.00510 -0.00337 0.29569 0.85289 16 7 C 1S 0.01047 -0.00201 -0.00741 0.00439 -0.01158 17 1PX -0.00518 0.01022 0.01807 0.01301 0.00666 18 1PY -0.00095 -0.00052 -0.02187 0.00441 -0.01848 19 1PZ -0.00263 -0.00526 0.00500 -0.02486 -0.05426 20 8 H 1S 0.00404 0.03733 0.04673 0.01200 0.03260 21 9 H 1S -0.01162 -0.01876 -0.02039 0.00310 -0.00432 22 10 H 1S -0.00118 0.00043 0.00418 -0.03871 -0.10021 23 11 C 1S -0.01082 -0.00005 -0.00292 0.00360 0.00257 24 1PX -0.00503 -0.00188 0.00722 -0.00860 0.00272 25 1PY -0.01097 -0.00615 0.01057 0.00586 -0.02855 26 1PZ -0.00161 0.00747 -0.00786 -0.00018 -0.00114 27 12 H 1S -0.01482 -0.00029 0.00057 0.00461 0.00980 28 13 H 1S 0.00780 0.03593 -0.02676 -0.04297 0.02096 29 14 C 1S 0.03561 -0.01994 -0.00317 0.02907 0.03022 30 1PX -0.05809 0.01334 -0.01600 -0.00778 0.03486 31 1PY 0.00785 -0.01369 -0.01044 0.03000 0.06210 32 1PZ 0.00443 -0.00574 -0.00524 0.01223 0.02154 33 15 H 1S -0.00558 0.00628 0.00194 -0.00873 -0.01452 34 16 H 1S -0.00588 0.00346 -0.00109 -0.00616 -0.00600 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S -0.01876 1.11073 13 1PX 0.02039 0.04380 1.00416 14 1PY 0.00309 0.04571 0.03256 1.02250 15 1PZ -0.00432 -0.01478 -0.01173 -0.00476 1.01892 16 7 C 1S 0.04481 0.22970 0.20204 -0.35717 0.13743 17 1PX -0.04342 -0.24522 -0.11353 0.31708 -0.12766 18 1PY 0.06667 0.37770 0.31372 -0.41091 0.24030 19 1PZ -0.02686 -0.16993 -0.13753 0.25526 0.04706 20 8 H 1S -0.01162 -0.00734 0.00176 0.00138 -0.01331 21 9 H 1S -0.01303 0.57511 0.43890 0.61413 -0.25507 22 10 H 1S 0.00270 0.00340 -0.00193 0.01687 0.03661 23 11 C 1S 0.02544 -0.01993 0.00319 0.02906 0.03022 24 1PX -0.01837 -0.01334 -0.01598 0.00780 -0.03482 25 1PY 0.04451 -0.01368 0.01047 0.02999 0.06212 26 1PZ 0.01637 -0.00574 0.00525 0.01222 0.02153 27 12 H 1S 0.00335 0.00346 0.00108 -0.00617 -0.00600 28 13 H 1S -0.00908 0.00628 -0.00194 -0.00872 -0.01451 29 14 C 1S 0.00824 -0.00005 0.00292 0.00360 0.00257 30 1PX -0.00370 0.00188 0.00722 0.00859 -0.00273 31 1PY 0.00447 -0.00615 -0.01057 0.00586 -0.02856 32 1PZ 0.00280 0.00747 0.00786 -0.00018 -0.00114 33 15 H 1S 0.00725 0.03593 0.02674 -0.04299 0.02097 34 16 H 1S 0.00254 -0.00031 -0.00058 0.00462 0.00978 16 17 18 19 20 16 7 C 1S 1.08200 17 1PX 0.04081 1.07267 18 1PY -0.00483 0.00393 0.98636 19 1PZ 0.02590 -0.04393 -0.00282 1.11386 20 8 H 1S 0.51185 0.80249 0.02525 -0.25608 0.87140 21 9 H 1S -0.01874 0.01315 -0.02413 0.01830 -0.01618 22 10 H 1S 0.50153 -0.03806 -0.00028 0.84135 0.01864 23 11 C 1S -0.00075 0.01090 -0.00226 -0.00875 0.03561 24 1PX -0.00426 0.02251 0.02042 0.00420 0.05811 25 1PY -0.00697 -0.00537 0.00878 -0.00312 0.00782 26 1PZ -0.00344 -0.00229 0.00407 -0.00148 0.00442 27 12 H 1S 0.01974 -0.01574 -0.03117 -0.00834 -0.00589 28 13 H 1S 0.01890 -0.01632 -0.03103 -0.01277 -0.00558 29 14 C 1S 0.19896 -0.20139 -0.36072 -0.14851 -0.01082 30 1PX 0.15540 -0.04836 -0.26428 -0.10502 0.00503 31 1PY 0.38385 -0.30795 -0.51408 -0.23749 -0.01097 32 1PZ 0.14559 -0.11491 -0.23719 -0.02221 -0.00162 33 15 H 1S -0.00895 0.00869 0.00118 0.00214 0.00778 34 16 H 1S 0.00085 -0.00175 0.00527 0.00732 -0.01481 21 22 23 24 25 21 9 H 1S 0.86539 22 10 H 1S 0.03000 0.85909 23 11 C 1S 0.00823 -0.00688 1.08739 24 1PX 0.00370 0.00450 -0.02021 0.99659 25 1PY 0.00447 -0.01096 -0.03533 0.02829 1.03206 26 1PZ 0.00280 -0.00317 -0.01280 0.01288 -0.03588 27 12 H 1S 0.00254 0.00232 0.50559 -0.25634 -0.11675 28 13 H 1S 0.00724 0.00453 0.50968 -0.26815 -0.63209 29 14 C 1S 0.02544 0.00264 0.20388 0.44185 0.03329 30 1PX 0.01840 -0.00141 -0.44183 -0.74235 -0.02610 31 1PY 0.04449 0.00153 0.03353 0.02656 0.09321 32 1PZ 0.01638 -0.00914 0.01663 0.01578 0.01134 33 15 H 1S -0.00908 -0.01735 -0.00777 -0.00802 -0.00516 34 16 H 1S 0.00336 0.05940 -0.00654 -0.00458 -0.00792 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S -0.80025 0.87163 28 13 H 1S 0.49421 0.01489 0.87775 29 14 C 1S 0.01654 -0.00655 -0.00776 1.08738 30 1PX -0.01560 0.00457 0.00801 0.02019 0.99655 31 1PY 0.01135 -0.00792 -0.00516 -0.03534 -0.02827 32 1PZ 0.06679 0.00293 -0.00935 -0.01282 -0.01289 33 15 H 1S -0.00935 0.03850 -0.02384 0.50968 0.26790 34 16 H 1S 0.00294 -0.02357 0.03852 0.50559 0.25612 31 32 33 34 31 1PY 1.03211 32 1PZ -0.03589 1.12749 33 15 H 1S -0.63238 0.49397 0.87775 34 16 H 1S -0.11666 -0.80033 0.01489 0.87163 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 1.07266 3 1PY 0.00000 0.00000 0.98636 4 1PZ 0.00000 0.00000 0.00000 1.11387 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85909 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87140 7 4 C 1S 0.00000 1.11073 8 1PX 0.00000 0.00000 1.00412 9 1PY 0.00000 0.00000 0.00000 1.02254 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01892 11 5 H 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0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S 0.00000 1.11073 13 1PX 0.00000 0.00000 1.00416 14 1PY 0.00000 0.00000 0.00000 1.02250 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01892 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08200 17 1PX 0.00000 1.07267 18 1PY 0.00000 0.00000 0.98636 19 1PZ 0.00000 0.00000 0.00000 1.11386 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86539 22 10 H 1S 0.00000 0.85909 23 11 C 1S 0.00000 0.00000 1.08739 24 1PX 0.00000 0.00000 0.00000 0.99659 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03206 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S 0.00000 0.87163 28 13 H 1S 0.00000 0.00000 0.87775 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99655 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03211 32 1PZ 0.00000 1.12749 33 15 H 1S 0.00000 0.00000 0.87775 34 16 H 1S 0.00000 0.00000 0.00000 0.87163 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 1.07266 3 1PY 0.98636 4 1PZ 1.11387 5 2 H 1S 0.85909 6 3 H 1S 0.87140 7 4 C 1S 1.11073 8 1PX 1.00412 9 1PY 1.02254 10 1PZ 1.01892 11 5 H 1S 0.86539 12 6 C 1S 1.11073 13 1PX 1.00416 14 1PY 1.02250 15 1PZ 1.01892 16 7 C 1S 1.08200 17 1PX 1.07267 18 1PY 0.98636 19 1PZ 1.11386 20 8 H 1S 0.87140 21 9 H 1S 0.86539 22 10 H 1S 0.85909 23 11 C 1S 1.08739 24 1PX 0.99659 25 1PY 1.03206 26 1PZ 1.12750 27 12 H 1S 0.87163 28 13 H 1S 0.87775 29 14 C 1S 1.08738 30 1PX 0.99655 31 1PY 1.03211 32 1PZ 1.12749 33 15 H 1S 0.87775 34 16 H 1S 0.87163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156307 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243539 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871630 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871626 Mulliken charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156307 5 H 0.134608 6 C -0.156311 7 C -0.254887 8 H 0.128596 9 H 0.134608 10 H 0.140913 11 C -0.243539 12 H 0.128370 13 H 0.122246 14 C -0.243537 15 H 0.122245 16 H 0.128374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021699 6 C -0.021703 7 C 0.014622 11 C 0.007077 14 C 0.007082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309696318D+02 E-N=-2.511310284153D+02 KE=-2.116453273531D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075089 -1.102320 2 O -0.946654 -0.975137 3 O -0.944849 -0.963531 4 O -0.796566 -0.808407 5 O -0.757999 -0.774284 6 O -0.625961 -0.661277 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512983 -0.471817 10 O -0.497595 -0.525330 11 O -0.495993 -0.488776 12 O -0.471816 -0.475545 13 O -0.469793 -0.482088 14 O -0.420441 -0.429126 15 O -0.416470 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232566 -0.228068 29 V 0.232697 -0.216052 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176967 33 V 0.242182 -0.231103 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453273531D+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 -0.000016693 -0.000211253 -0.000190360 2 1 0.000015871 -0.000075318 -0.000233933 3 1 0.000001770 0.000219611 -0.000015250 4 6 -0.000010885 -0.000093233 0.000175795 5 1 0.000055055 0.000036513 0.000072290 6 6 -0.000011518 0.000092863 0.000175886 7 6 -0.000016148 0.000211890 -0.000190857 8 1 0.000001870 -0.000219968 -0.000015104 9 1 0.000055134 -0.000036471 0.000072221 10 1 0.000015889 0.000075312 -0.000233733 11 6 -0.000001383 -0.000068821 0.000115562 12 1 0.000008396 0.000016785 0.000080799 13 1 -0.000052073 0.000013443 -0.000005028 14 6 -0.000001808 0.000068583 0.000116123 15 1 -0.000051924 -0.000013291 -0.000004935 16 1 0.000008448 -0.000016647 0.000080524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233933 RMS 0.000105614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235320 RMS 0.000076912 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.74385981D-05 EMin= 2.82114312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573707 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R7 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R11 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A2 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A3 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94034 A5 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A6 1.94581 0.00007 0.00000 0.00220 0.00219 1.94800 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A8 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A9 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A10 2.08603 0.00003 0.00000 0.00218 0.00216 2.08820 A11 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A12 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04150 A13 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A14 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A15 1.94575 0.00007 0.00000 0.00220 0.00219 1.94794 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A18 1.91158 -0.00006 0.00000 -0.00063 -0.00062 1.91096 A19 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A20 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A21 1.99787 0.00002 0.00000 0.00199 0.00197 1.99984 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A24 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A25 1.99784 0.00002 0.00000 0.00199 0.00197 1.99982 A26 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A27 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A29 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A30 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -1.77674 0.00003 0.00000 0.00685 0.00685 -1.76989 D2 1.36315 0.00009 0.00000 0.00901 0.00901 1.37216 D3 0.25458 0.00001 0.00000 0.00578 0.00578 0.26036 D4 -2.88871 0.00007 0.00000 0.00793 0.00794 -2.88077 D5 2.39735 0.00010 0.00000 0.00651 0.00651 2.40387 D6 -0.74594 0.00015 0.00000 0.00867 0.00867 -0.73726 D7 2.76431 -0.00002 0.00000 -0.00918 -0.00918 2.75513 D8 0.75703 -0.00001 0.00000 -0.00821 -0.00821 0.74882 D9 -1.39503 -0.00008 0.00000 -0.00877 -0.00877 -1.40380 D10 0.73982 -0.00001 0.00000 -0.00816 -0.00816 0.73166 D11 -1.26746 0.00000 0.00000 -0.00719 -0.00719 -1.27465 D12 2.86366 -0.00007 0.00000 -0.00775 -0.00775 2.85591 D13 -1.41797 -0.00008 0.00000 -0.00869 -0.00869 -1.42667 D14 2.85793 -0.00008 0.00000 -0.00772 -0.00772 2.85021 D15 0.70587 -0.00015 0.00000 -0.00828 -0.00828 0.69758 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -3.13978 -0.00006 0.00000 -0.00230 -0.00231 3.14110 D18 3.13982 0.00006 0.00000 0.00230 0.00231 -3.14106 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.88876 -0.00007 0.00000 -0.00793 -0.00794 2.88082 D21 -1.36308 -0.00009 0.00000 -0.00901 -0.00901 -1.37209 D22 0.74601 -0.00015 0.00000 -0.00867 -0.00867 0.73734 D23 -0.25450 -0.00001 0.00000 -0.00577 -0.00577 -0.26027 D24 1.77685 -0.00003 0.00000 -0.00685 -0.00685 1.77000 D25 -2.39725 -0.00010 0.00000 -0.00651 -0.00651 -2.40376 D26 -0.70628 0.00015 0.00000 0.00828 0.00828 -0.69799 D27 -2.85834 0.00008 0.00000 0.00772 0.00772 -2.85062 D28 1.41756 0.00008 0.00000 0.00869 0.00869 1.42625 D29 -2.86404 0.00007 0.00000 0.00774 0.00774 -2.85630 D30 1.26708 0.00000 0.00000 0.00718 0.00718 1.27426 D31 -0.74021 0.00001 0.00000 0.00815 0.00815 -0.73206 D32 1.39462 0.00008 0.00000 0.00877 0.00877 1.40339 D33 -0.75744 0.00001 0.00000 0.00821 0.00821 -0.74923 D34 -2.76473 0.00002 0.00000 0.00918 0.00918 -2.75555 D35 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D36 2.14600 0.00002 0.00000 0.00036 0.00036 2.14636 D37 -2.12155 0.00002 0.00000 -0.00056 -0.00056 -2.12211 D38 2.12212 -0.00002 0.00000 0.00057 0.00057 2.12269 D39 -2.01534 0.00000 0.00000 0.00092 0.00092 -2.01442 D40 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D41 -2.14543 -0.00002 0.00000 -0.00035 -0.00035 -2.14579 D42 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D43 2.01592 0.00000 0.00000 -0.00092 -0.00091 2.01501 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021761 0.001800 NO RMS Displacement 0.005734 0.001200 NO Predicted change in Energy=-8.791768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090007 -1.411272 0.323235 2 1 0 -0.175972 -1.407048 1.430759 3 1 0 -0.103167 -2.474698 0.020278 4 6 0 -1.260065 -0.668962 -0.253038 5 1 0 -2.071855 -1.265478 -0.653417 6 6 0 -1.260092 0.668958 -0.252974 7 6 0 -0.090030 1.411240 0.323328 8 1 0 -0.103248 2.474710 0.020529 9 1 0 -2.071903 1.265482 -0.653293 10 1 0 -0.175886 1.406846 1.430858 11 6 0 1.248056 -0.770499 -0.090769 12 1 0 1.509207 -1.126109 -1.106637 13 1 0 2.047186 -1.143059 0.576244 14 6 0 1.247986 0.770541 -0.090926 15 1 0 2.047273 1.143312 0.575779 16 1 0 1.508799 1.125977 -1.106942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110864 0.000000 3 H 1.105817 1.770489 0.000000 4 C 1.500716 2.134291 2.161897 0.000000 5 H 2.214233 2.821029 2.406619 1.084037 0.000000 6 C 2.455294 2.884454 3.360910 1.337920 2.135733 7 C 2.822512 3.029280 3.897759 2.455284 3.470804 8 H 3.897776 4.130627 4.949408 3.360914 4.280025 9 H 3.470811 3.883329 4.280020 2.135735 2.530960 10 H 3.029190 2.813894 4.130546 2.884429 3.883325 11 C 1.540260 2.179013 2.177712 2.515415 3.403437 12 H 2.164102 3.058943 2.385033 2.933681 3.612318 13 H 2.168765 2.396313 2.589667 3.442439 4.300413 14 C 2.592694 3.014146 3.517038 2.896338 3.934859 15 H 3.340305 3.489720 4.245347 3.861316 4.927515 16 H 3.322532 3.961641 4.102916 3.408455 4.329645 6 7 8 9 10 6 C 0.000000 7 C 1.500717 0.000000 8 H 2.161904 1.105817 0.000000 9 H 1.084036 2.214239 2.406631 0.000000 10 H 2.134309 1.110862 1.770491 2.821091 0.000000 11 C 2.896403 2.592670 3.517072 3.934944 3.013933 12 H 3.408815 3.322725 4.103219 4.330078 3.961601 13 H 3.861230 3.340075 4.245166 4.927446 3.489187 14 C 2.515359 1.540256 2.177716 3.403364 2.179018 15 H 3.442456 2.168774 2.589530 4.300367 2.396465 16 H 2.933408 2.164094 2.385155 3.612020 3.059000 11 12 13 14 15 11 C 0.000000 12 H 1.107541 0.000000 13 H 1.105584 1.766861 0.000000 14 C 1.541040 2.167299 2.178463 0.000000 15 H 2.178464 2.875814 2.286371 1.105583 0.000000 16 H 2.167306 2.252086 2.876022 1.107541 1.766863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411240 0.094677 0.324053 2 1 0 -1.407006 0.106127 1.434849 3 1 0 -2.474658 0.128462 0.022669 4 6 0 -0.668566 1.300542 -0.172408 5 1 0 -1.264828 2.137552 -0.517406 6 6 0 0.669354 1.300156 -0.172351 7 6 0 1.411271 0.093833 0.324130 8 1 0 2.474750 0.127016 0.022894 9 1 0 1.266132 2.136819 -0.517295 10 1 0 1.406887 0.105175 1.434925 11 6 0 -0.770870 -1.212783 -0.178813 12 1 0 -1.126544 -1.405067 -1.209914 13 1 0 -1.143683 -2.054758 0.433073 14 6 0 0.770170 -1.213173 -0.178974 15 1 0 1.142688 -2.055512 0.432589 16 1 0 1.125541 -1.405327 -1.210204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128086 4.6016617 2.5870910 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5043182179 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_CYCLOHEXENE_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000014 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177221029031E-02 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9999 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 -0.000043887 0.000105305 -0.000047363 2 1 -0.000035525 -0.000047927 0.000007229 3 1 0.000004777 0.000014920 -0.000086383 4 6 0.000186541 0.000175523 -0.000031750 5 1 -0.000098709 -0.000024826 0.000101018 6 6 0.000186507 -0.000175442 -0.000031922 7 6 -0.000043871 -0.000105200 -0.000047481 8 1 0.000004742 -0.000015025 -0.000086330 9 1 -0.000098640 0.000024840 0.000101039 10 1 -0.000035580 0.000047873 0.000007320 11 6 -0.000046035 0.000075802 0.000031781 12 1 0.000019753 0.000005593 -0.000014167 13 1 0.000013149 0.000024342 0.000039720 14 6 -0.000046206 -0.000075908 0.000031877 15 1 0.000013231 -0.000024300 0.000039698 16 1 0.000019752 -0.000005573 -0.000014287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186541 RMS 0.000072338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201090 RMS 0.000042770 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.79D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3270D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34014 0.35495 Eigenvalues --- 0.36080 0.56123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.98627650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81802 -0.81802 Iteration 1 RMS(Cart)= 0.00792359 RMS(Int)= 0.00003173 Iteration 2 RMS(Cart)= 0.00003846 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R10 2.09922 0.00001 -0.00059 0.00034 -0.00026 2.09897 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A3 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A4 1.94034 -0.00002 -0.00049 -0.00093 -0.00140 1.93895 A5 1.91428 -0.00001 -0.00026 -0.00063 -0.00088 1.91340 A6 1.94800 0.00005 0.00179 0.00102 0.00278 1.95078 A7 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A8 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A9 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A10 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A11 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A12 2.04150 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A13 1.94036 -0.00002 -0.00048 -0.00093 -0.00140 1.93896 A14 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A15 1.94794 0.00005 0.00179 0.00102 0.00278 1.95072 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91429 -0.00001 -0.00026 -0.00063 -0.00088 1.91341 A18 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A20 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A21 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00205 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A24 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A25 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00202 A26 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A27 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89759 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -1.76989 0.00007 0.00560 0.01030 0.01590 -1.75399 D2 1.37216 0.00004 0.00737 0.00439 0.01176 1.38393 D3 0.26036 0.00006 0.00473 0.00990 0.01463 0.27499 D4 -2.88077 0.00002 0.00649 0.00400 0.01050 -2.87028 D5 2.40387 0.00007 0.00533 0.00914 0.01448 2.41835 D6 -0.73726 0.00004 0.00709 0.00324 0.01034 -0.72692 D7 2.75513 0.00000 -0.00751 -0.00427 -0.01178 2.74336 D8 0.74882 -0.00002 -0.00672 -0.00452 -0.01124 0.73759 D9 -1.40380 -0.00003 -0.00718 -0.00392 -0.01110 -1.41490 D10 0.73166 -0.00001 -0.00667 -0.00438 -0.01105 0.72060 D11 -1.27465 -0.00003 -0.00588 -0.00463 -0.01052 -1.28517 D12 2.85591 -0.00004 -0.00634 -0.00403 -0.01038 2.84553 D13 -1.42667 -0.00002 -0.00711 -0.00345 -0.01056 -1.43723 D14 2.85021 -0.00004 -0.00632 -0.00370 -0.01002 2.84018 D15 0.69758 -0.00005 -0.00678 -0.00310 -0.00989 0.68770 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 3.14110 0.00004 -0.00189 0.00630 0.00441 -3.13767 D18 -3.14106 -0.00004 0.00189 -0.00630 -0.00441 3.13771 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.88082 -0.00002 -0.00649 -0.00399 -0.01049 2.87033 D21 -1.37209 -0.00004 -0.00737 -0.00439 -0.01176 -1.38384 D22 0.73734 -0.00004 -0.00710 -0.00323 -0.01034 0.72700 D23 -0.26027 -0.00006 -0.00472 -0.00990 -0.01463 -0.27490 D24 1.77000 -0.00007 -0.00560 -0.01029 -0.01589 1.75411 D25 -2.40376 -0.00007 -0.00533 -0.00914 -0.01447 -2.41823 D26 -0.69799 0.00005 0.00677 0.00309 0.00987 -0.68812 D27 -2.85062 0.00004 0.00631 0.00369 0.01001 -2.84061 D28 1.42625 0.00002 0.00711 0.00344 0.01055 1.43679 D29 -2.85630 0.00004 0.00633 0.00402 0.01036 -2.84594 D30 1.27426 0.00003 0.00588 0.00462 0.01050 1.28476 D31 -0.73206 0.00001 0.00667 0.00437 0.01104 -0.72102 D32 1.40339 0.00003 0.00717 0.00391 0.01108 1.41447 D33 -0.74923 0.00002 0.00671 0.00451 0.01122 -0.73801 D34 -2.75555 0.00000 0.00751 0.00426 0.01176 -2.74379 D35 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D36 2.14636 0.00000 0.00029 -0.00029 0.00000 2.14636 D37 -2.12211 0.00000 -0.00046 -0.00063 -0.00108 -2.12319 D38 2.12269 0.00000 0.00046 0.00064 0.00110 2.12379 D39 -2.01442 0.00000 0.00075 0.00034 0.00109 -2.01333 D40 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D41 -2.14579 0.00000 -0.00029 0.00031 0.00002 -2.14577 D42 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D43 2.01501 0.00000 -0.00075 -0.00033 -0.00107 2.01394 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029405 0.001800 NO RMS Displacement 0.007919 0.001200 NO Predicted change in Energy=-6.983981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089624 -1.414104 0.318276 2 1 0 -0.175771 -1.421182 1.425634 3 1 0 -0.102437 -2.474336 0.004718 4 6 0 -1.261141 -0.668807 -0.249959 5 1 0 -2.077791 -1.264249 -0.642185 6 6 0 -1.261167 0.668805 -0.249894 7 6 0 -0.089647 1.414072 0.318372 8 1 0 -0.102520 2.474350 0.004978 9 1 0 -2.077838 1.264256 -0.642059 10 1 0 -0.175681 1.420972 1.425739 11 6 0 1.248916 -0.770321 -0.088803 12 1 0 1.516138 -1.125225 -1.103331 13 1 0 2.045093 -1.141958 0.582313 14 6 0 1.248845 0.770363 -0.088966 15 1 0 2.045188 1.142217 0.581831 16 1 0 1.515718 1.125087 -1.103649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110727 0.000000 3 H 1.105701 1.770173 0.000000 4 C 1.500270 2.133473 2.160414 0.000000 5 H 2.213086 2.813927 2.405165 1.084117 0.000000 6 C 2.456387 2.890247 3.359586 1.337612 2.134821 7 C 2.828176 3.045015 3.901059 2.456377 3.471137 8 H 3.901077 4.147144 4.948686 3.359588 4.277574 9 H 3.471146 3.886488 4.277570 2.134823 2.528505 10 H 3.044920 2.842154 4.147058 2.890219 3.886482 11 C 1.540084 2.178733 2.176825 2.517273 3.408398 12 H 2.163998 3.057092 2.380684 2.941060 3.626059 13 H 2.168132 2.391944 2.592438 3.442054 4.302618 14 C 2.594078 3.020996 3.516079 2.897785 3.938553 15 H 3.340907 3.495094 4.245564 3.860505 4.928311 16 H 3.323625 3.967606 4.099116 3.414350 4.339951 6 7 8 9 10 6 C 0.000000 7 C 1.500271 0.000000 8 H 2.160421 1.105699 0.000000 9 H 1.084116 2.213092 2.405175 0.000000 10 H 2.133491 1.110725 1.770175 2.813991 0.000000 11 C 2.897853 2.594054 3.516115 3.938641 3.020775 12 H 3.414721 3.323825 4.099432 4.340398 3.967564 13 H 3.860413 3.340669 4.245379 4.928237 3.494542 14 C 2.517216 1.540080 2.176829 3.408323 2.178738 15 H 3.442074 2.168141 2.592293 4.302574 2.392101 16 H 2.940779 2.163990 2.380810 3.625752 3.057153 11 12 13 14 15 11 C 0.000000 12 H 1.107533 0.000000 13 H 1.105626 1.766768 0.000000 14 C 1.540684 2.166480 2.177521 0.000000 15 H 2.177523 2.874189 2.284176 1.105625 0.000000 16 H 2.166487 2.250312 2.874404 1.107534 1.766770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414072 0.094938 0.318986 2 1 0 -1.421139 0.107495 1.429620 3 1 0 -2.474295 0.128839 0.006974 4 6 0 -0.668402 1.301312 -0.170348 5 1 0 -1.263583 2.142351 -0.507575 6 6 0 0.669210 1.300916 -0.170290 7 6 0 1.414104 0.094071 0.319066 8 1 0 2.474391 0.127359 0.007208 9 1 0 1.264922 2.141600 -0.507462 10 1 0 1.421015 0.106511 1.429700 11 6 0 -0.770701 -1.213875 -0.175929 12 1 0 -1.125673 -1.413149 -1.205936 13 1 0 -1.142596 -2.052671 0.440938 14 6 0 0.769983 -1.214275 -0.176096 15 1 0 1.141580 -2.053447 0.440437 16 1 0 1.124639 -1.413411 -1.206240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100489 4.6013683 2.5814659 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4776066258 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_CYCLOHEXENE_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000004 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177977843379E-02 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 0.9999 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 0.000089628 0.000154755 -0.000018127 2 1 -0.000050211 -0.000002694 0.000103320 3 1 0.000029297 -0.000153557 -0.000080751 4 6 0.000029207 0.000033321 0.000037431 5 1 -0.000093625 -0.000069473 -0.000041312 6 6 0.000029256 -0.000033298 0.000037210 7 6 0.000089620 -0.000154881 -0.000017807 8 1 0.000029304 0.000153749 -0.000080734 9 1 -0.000093641 0.000069415 -0.000041314 10 1 -0.000050180 0.000002645 0.000103267 11 6 -0.000054468 -0.000017556 0.000005697 12 1 -0.000003577 -0.000033320 -0.000047608 13 1 0.000053703 -0.000024748 0.000041496 14 6 -0.000054318 0.000017666 0.000005399 15 1 0.000053724 0.000024727 0.000041363 16 1 -0.000003719 0.000033249 -0.000047531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154881 RMS 0.000066789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169974 RMS 0.000042074 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.57D-06 DEPred=-6.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9525D-01 Trust test= 1.08D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28577 0.30489 Eigenvalues --- 0.32022 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34499 0.35495 Eigenvalues --- 0.37233 0.56195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97269291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06441 -0.00565 -0.05876 Iteration 1 RMS(Cart)= 0.00132750 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R7 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R12 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A3 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A4 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A5 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A6 1.95078 0.00002 0.00031 0.00020 0.00051 1.95129 A7 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A8 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A10 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A11 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A12 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A13 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A14 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A15 1.95072 0.00002 0.00031 0.00020 0.00051 1.95122 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A19 1.89428 -0.00002 -0.00001 -0.00028 -0.00029 1.89400 A20 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90170 A21 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.89691 0.00002 -0.00008 0.00005 -0.00003 1.89688 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A25 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A26 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90172 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00029 1.89399 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A29 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -1.75399 0.00002 0.00143 0.00090 0.00232 -1.75167 D2 1.38393 0.00003 0.00129 0.00107 0.00236 1.38628 D3 0.27499 0.00002 0.00128 0.00090 0.00219 0.27718 D4 -2.87028 0.00003 0.00114 0.00108 0.00222 -2.86806 D5 2.41835 -0.00001 0.00132 0.00038 0.00170 2.42005 D6 -0.72692 0.00000 0.00118 0.00056 0.00173 -0.72519 D7 2.74336 0.00000 -0.00130 -0.00060 -0.00190 2.74146 D8 0.73759 0.00001 -0.00121 -0.00048 -0.00168 0.73590 D9 -1.41490 0.00001 -0.00123 -0.00066 -0.00189 -1.41679 D10 0.72060 -0.00001 -0.00119 -0.00074 -0.00193 0.71867 D11 -1.28517 0.00000 -0.00110 -0.00062 -0.00172 -1.28689 D12 2.84553 0.00000 -0.00112 -0.00081 -0.00193 2.84360 D13 -1.43723 0.00000 -0.00119 -0.00045 -0.00164 -1.43887 D14 2.84018 0.00000 -0.00110 -0.00033 -0.00143 2.83875 D15 0.68770 0.00000 -0.00112 -0.00051 -0.00164 0.68606 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -3.13767 -0.00001 0.00015 -0.00018 -0.00004 -3.13770 D18 3.13771 0.00001 -0.00015 0.00018 0.00004 3.13775 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.87033 -0.00003 -0.00114 -0.00107 -0.00222 2.86812 D21 -1.38384 -0.00003 -0.00129 -0.00106 -0.00235 -1.38620 D22 0.72700 0.00000 -0.00118 -0.00055 -0.00173 0.72527 D23 -0.27490 -0.00002 -0.00128 -0.00090 -0.00218 -0.27708 D24 1.75411 -0.00002 -0.00143 -0.00089 -0.00232 1.75179 D25 -2.41823 0.00001 -0.00131 -0.00038 -0.00170 -2.41993 D26 -0.68812 0.00000 0.00112 0.00050 0.00162 -0.68650 D27 -2.84061 0.00000 0.00110 0.00032 0.00141 -2.83919 D28 1.43679 0.00000 0.00119 0.00044 0.00163 1.43842 D29 -2.84594 0.00000 0.00112 0.00079 0.00191 -2.84402 D30 1.28476 0.00000 0.00110 0.00061 0.00171 1.28647 D31 -0.72102 0.00001 0.00119 0.00073 0.00192 -0.71910 D32 1.41447 -0.00001 0.00123 0.00065 0.00188 1.41635 D33 -0.73801 -0.00001 0.00120 0.00046 0.00167 -0.73634 D34 -2.74379 0.00000 0.00130 0.00058 0.00188 -2.74191 D35 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D36 2.14636 0.00000 0.00002 0.00020 0.00022 2.14658 D37 -2.12319 0.00001 -0.00010 0.00025 0.00015 -2.12304 D38 2.12379 -0.00001 0.00010 -0.00023 -0.00013 2.12366 D39 -2.01333 -0.00001 0.00012 -0.00004 0.00008 -2.01325 D40 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D41 -2.14577 0.00000 -0.00002 -0.00018 -0.00020 -2.14597 D42 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D43 2.01394 0.00001 -0.00012 0.00006 -0.00006 2.01388 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005370 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.290822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089495 -1.414630 0.317624 2 1 0 -0.175972 -1.423819 1.425095 3 1 0 -0.101945 -2.474487 0.001876 4 6 0 -1.261451 -0.668828 -0.249228 5 1 0 -2.078751 -1.264228 -0.640695 6 6 0 -1.261477 0.668827 -0.249161 7 6 0 -0.089516 1.414598 0.317724 8 1 0 -0.102027 2.474503 0.002144 9 1 0 -2.078798 1.264239 -0.640565 10 1 0 -0.175877 1.423602 1.425203 11 6 0 1.249076 -0.770359 -0.088389 12 1 0 1.516927 -1.125266 -1.102840 13 1 0 2.044994 -1.142010 0.583226 14 6 0 1.249004 0.770401 -0.088558 15 1 0 2.045094 1.142276 0.582728 16 1 0 1.516494 1.125122 -1.103170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105960 1.770574 0.000000 4 C 1.500341 2.133456 2.160535 0.000000 5 H 2.213173 2.813099 2.405283 1.084309 0.000000 6 C 2.456742 2.891474 3.359756 1.337656 2.134933 7 C 2.829228 3.048008 3.901909 2.456731 3.471560 8 H 3.901928 4.150562 4.948990 3.359759 4.277708 9 H 3.471569 3.887589 4.277703 2.134935 2.528467 10 H 3.047910 2.847421 4.150473 2.891445 3.887582 11 C 1.540034 2.179083 2.176571 2.517722 3.409308 12 H 2.163802 3.057040 2.379399 2.942171 3.627917 13 H 2.168158 2.391830 2.592838 3.442304 4.303277 14 C 2.594402 3.022631 3.516040 2.898203 3.939356 15 H 3.341334 3.496792 4.245955 3.860762 4.928906 16 H 3.323882 3.969088 4.098494 3.415326 4.341504 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160542 1.105959 0.000000 9 H 1.084308 2.213180 2.405294 0.000000 10 H 2.133473 1.110878 1.770577 2.813166 0.000000 11 C 2.898273 2.594377 3.516078 3.939446 3.022403 12 H 3.415709 3.324089 4.098822 4.341966 3.969045 13 H 3.860667 3.341088 4.245765 4.928829 3.496221 14 C 2.517663 1.540030 2.176574 3.409231 2.179089 15 H 3.442325 2.168167 2.592689 4.303231 2.391991 16 H 2.941880 2.163794 2.379530 3.627600 3.057103 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105747 1.766905 0.000000 14 C 1.540760 2.166588 2.177661 0.000000 15 H 2.177662 2.874343 2.284285 1.105746 0.000000 16 H 2.166596 2.250388 2.874565 1.107617 1.766908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414598 0.094909 0.318206 2 1 0 -1.423775 0.107951 1.428971 3 1 0 -2.474446 0.128552 0.003980 4 6 0 -0.668416 1.301553 -0.169896 5 1 0 -1.263551 2.143144 -0.506446 6 6 0 0.669239 1.301151 -0.169836 7 6 0 1.414630 0.094026 0.318289 8 1 0 2.474544 0.127046 0.004222 9 1 0 1.264915 2.142381 -0.506329 10 1 0 1.423646 0.106946 1.429055 11 6 0 -0.770745 -1.214082 -0.175455 12 1 0 -1.125722 -1.414137 -1.205398 13 1 0 -1.142658 -2.052560 0.442049 14 6 0 0.770015 -1.214487 -0.175628 15 1 0 1.141628 -2.053350 0.441531 16 1 0 1.124666 -1.414398 -1.205713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088527 4.6008552 2.5802368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656735869 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_CYCLOHEXENE_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023346280E-02 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 0.9999 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 0.000017426 0.000095264 -0.000000710 2 1 -0.000019099 0.000004934 0.000014322 3 1 0.000002447 -0.000051300 -0.000024246 4 6 0.000050511 0.000060906 0.000013280 5 1 -0.000024785 -0.000017095 -0.000001879 6 6 0.000050534 -0.000060877 0.000013120 7 6 0.000017392 -0.000095276 -0.000000432 8 1 0.000002448 0.000051374 -0.000024198 9 1 -0.000024781 0.000017054 -0.000001893 10 1 -0.000019081 -0.000004967 0.000014247 11 6 -0.000037886 0.000025005 0.000008115 12 1 0.000002434 -0.000003580 -0.000015755 13 1 0.000008926 0.000004326 0.000006985 14 6 -0.000037763 -0.000024978 0.000007913 15 1 0.000008983 -0.000004329 0.000006876 16 1 0.000002294 0.000003538 -0.000015744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095276 RMS 0.000031009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067868 RMS 0.000016198 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.55D-07 DEPred=-4.29D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27431 0.28298 0.30493 Eigenvalues --- 0.31275 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34542 0.35495 Eigenvalues --- 0.35969 0.58173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34190711D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14537 -0.08945 -0.14288 0.08696 Iteration 1 RMS(Cart)= 0.00016721 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R12 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 A2 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A3 1.91129 0.00001 0.00011 0.00008 0.00018 1.91147 A4 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A5 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A6 1.95129 0.00001 0.00004 0.00004 0.00008 1.95137 A7 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04004 A8 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A9 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A11 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A12 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04005 A13 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A14 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A15 1.95122 0.00001 0.00004 0.00004 0.00008 1.95131 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91130 0.00001 0.00011 0.00008 0.00018 1.91149 A19 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A20 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A21 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00242 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A24 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A25 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A26 1.90172 0.00001 0.00002 0.00002 0.00004 1.90176 A27 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A28 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89689 0.00001 0.00001 0.00000 0.00000 1.89689 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -1.75167 0.00001 0.00063 -0.00010 0.00053 -1.75114 D2 1.38628 0.00000 0.00022 0.00008 0.00030 1.38658 D3 0.27718 0.00000 0.00063 -0.00014 0.00049 0.27767 D4 -2.86806 0.00000 0.00022 0.00005 0.00026 -2.86779 D5 2.42005 0.00000 0.00049 -0.00013 0.00036 2.42041 D6 -0.72519 -0.00001 0.00008 0.00005 0.00013 -0.72506 D7 2.74146 0.00001 -0.00014 0.00005 -0.00009 2.74137 D8 0.73590 0.00000 -0.00016 0.00002 -0.00014 0.73577 D9 -1.41679 0.00001 -0.00013 0.00004 -0.00009 -1.41689 D10 0.71867 0.00000 -0.00019 -0.00003 -0.00022 0.71845 D11 -1.28689 -0.00001 -0.00021 -0.00005 -0.00026 -1.28715 D12 2.84360 0.00000 -0.00019 -0.00003 -0.00022 2.84338 D13 -1.43887 0.00000 -0.00007 -0.00005 -0.00012 -1.43899 D14 2.83875 0.00000 -0.00010 -0.00007 -0.00017 2.83859 D15 0.68606 0.00001 -0.00007 -0.00005 -0.00012 0.68594 D16 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D17 -3.13770 0.00001 0.00044 -0.00020 0.00024 -3.13746 D18 3.13775 -0.00001 -0.00044 0.00020 -0.00024 3.13750 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.86812 0.00000 -0.00022 -0.00004 -0.00026 2.86785 D21 -1.38620 0.00000 -0.00022 -0.00008 -0.00030 -1.38649 D22 0.72527 0.00001 -0.00008 -0.00005 -0.00013 0.72514 D23 -0.27708 0.00000 -0.00063 0.00014 -0.00049 -0.27757 D24 1.75179 -0.00001 -0.00063 0.00011 -0.00052 1.75127 D25 -2.41993 0.00000 -0.00049 0.00014 -0.00035 -2.42028 D26 -0.68650 -0.00001 0.00007 0.00004 0.00011 -0.68639 D27 -2.83919 0.00000 0.00009 0.00006 0.00015 -2.83904 D28 1.43842 0.00000 0.00007 0.00003 0.00011 1.43852 D29 -2.84402 0.00000 0.00018 0.00002 0.00020 -2.84382 D30 1.28647 0.00001 0.00021 0.00004 0.00025 1.28672 D31 -0.71910 0.00000 0.00019 0.00001 0.00020 -0.71890 D32 1.41635 -0.00001 0.00013 -0.00006 0.00007 1.41643 D33 -0.73634 0.00000 0.00016 -0.00004 0.00012 -0.73622 D34 -2.74191 -0.00001 0.00013 -0.00006 0.00007 -2.74184 D35 0.00030 0.00000 0.00000 0.00001 0.00001 0.00032 D36 2.14658 0.00000 0.00000 0.00002 0.00002 2.14660 D37 -2.12304 0.00000 0.00001 0.00002 0.00003 -2.12301 D38 2.12366 0.00000 -0.00001 0.00001 0.00000 2.12366 D39 -2.01325 0.00000 -0.00001 0.00002 0.00001 -2.01324 D40 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D41 -2.14597 0.00000 0.00000 0.00000 0.00000 -2.14596 D42 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D43 2.01388 0.00000 0.00001 0.00000 0.00002 2.01389 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.693476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0107 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6606 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5088 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0822 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5984 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.8007 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8865 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8073 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3059 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.8064 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.3062 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8871 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.0829 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.662 -DE/DX = 0.0 ! ! A15 A(6,7,14) 111.7969 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0111 -DE/DX = 0.0 ! ! A17 A(8,7,14) 109.5991 -DE/DX = 0.0 ! ! A18 A(10,7,14) 109.5097 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5182 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9594 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7296 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6832 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(7,14,11) 114.7282 -DE/DX = 0.0 ! ! A26 A(7,14,15) 108.9604 -DE/DX = 0.0 ! ! A27 A(7,14,16) 108.5178 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6838 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9344 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3632 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4281 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.881 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3277 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 138.6585 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -41.5502 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 157.0742 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 42.164 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -81.1764 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 41.177 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -73.7332 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 162.9264 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -82.4412 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 162.6486 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 39.3083 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0023 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.7772 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.7797 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0001 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 164.3309 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -79.4231 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 41.5548 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -15.8756 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 100.3703 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) -138.6518 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -39.3335 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -162.6739 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 82.4153 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -162.9504 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 73.7093 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) -41.2016 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 81.151 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) -42.1893 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -157.1001 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) 0.0174 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.99 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.6411 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 121.6769 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3505 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0184 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -122.9549 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0178 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089495 -1.414630 0.317624 2 1 0 -0.175972 -1.423819 1.425095 3 1 0 -0.101945 -2.474487 0.001876 4 6 0 -1.261451 -0.668828 -0.249228 5 1 0 -2.078751 -1.264228 -0.640695 6 6 0 -1.261477 0.668827 -0.249161 7 6 0 -0.089516 1.414598 0.317724 8 1 0 -0.102027 2.474503 0.002144 9 1 0 -2.078798 1.264239 -0.640565 10 1 0 -0.175877 1.423602 1.425203 11 6 0 1.249076 -0.770359 -0.088389 12 1 0 1.516927 -1.125266 -1.102840 13 1 0 2.044994 -1.142010 0.583226 14 6 0 1.249004 0.770401 -0.088558 15 1 0 2.045094 1.142276 0.582728 16 1 0 1.516494 1.125122 -1.103170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105960 1.770574 0.000000 4 C 1.500341 2.133456 2.160535 0.000000 5 H 2.213173 2.813099 2.405283 1.084309 0.000000 6 C 2.456742 2.891474 3.359756 1.337656 2.134933 7 C 2.829228 3.048008 3.901909 2.456731 3.471560 8 H 3.901928 4.150562 4.948990 3.359759 4.277708 9 H 3.471569 3.887589 4.277703 2.134935 2.528467 10 H 3.047910 2.847421 4.150473 2.891445 3.887582 11 C 1.540034 2.179083 2.176571 2.517722 3.409308 12 H 2.163802 3.057040 2.379399 2.942171 3.627917 13 H 2.168158 2.391830 2.592838 3.442304 4.303277 14 C 2.594402 3.022631 3.516040 2.898203 3.939356 15 H 3.341334 3.496792 4.245955 3.860762 4.928906 16 H 3.323882 3.969088 4.098494 3.415326 4.341504 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160542 1.105959 0.000000 9 H 1.084308 2.213180 2.405294 0.000000 10 H 2.133473 1.110878 1.770577 2.813166 0.000000 11 C 2.898273 2.594377 3.516078 3.939446 3.022403 12 H 3.415709 3.324089 4.098822 4.341966 3.969045 13 H 3.860667 3.341088 4.245765 4.928829 3.496221 14 C 2.517663 1.540030 2.176574 3.409231 2.179089 15 H 3.442325 2.168167 2.592689 4.303231 2.391991 16 H 2.941880 2.163794 2.379530 3.627600 3.057103 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105747 1.766905 0.000000 14 C 1.540760 2.166588 2.177661 0.000000 15 H 2.177662 2.874343 2.284285 1.105746 0.000000 16 H 2.166596 2.250388 2.874565 1.107617 1.766908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414598 0.094909 0.318206 2 1 0 -1.423775 0.107951 1.428971 3 1 0 -2.474446 0.128552 0.003980 4 6 0 -0.668416 1.301553 -0.169896 5 1 0 -1.263551 2.143144 -0.506446 6 6 0 0.669239 1.301151 -0.169836 7 6 0 1.414630 0.094026 0.318289 8 1 0 2.474544 0.127046 0.004222 9 1 0 1.264915 2.142381 -0.506329 10 1 0 1.423646 0.106946 1.429055 11 6 0 -0.770745 -1.214082 -0.175455 12 1 0 -1.125722 -1.414137 -1.205398 13 1 0 -1.142658 -2.052560 0.442049 14 6 0 0.770015 -1.214487 -0.175628 15 1 0 1.141628 -2.053350 0.441531 16 1 0 1.124666 -1.414398 -1.205713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088527 4.6008552 2.5802368 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35646 0.46431 0.01540 0.36645 -0.07364 2 1PX 0.09267 -0.02196 0.02423 -0.11416 0.00729 3 1PY -0.00584 -0.00882 0.18617 0.01415 -0.27944 4 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01298 5 2 H 1S 0.14654 0.19402 0.00663 0.21340 -0.04099 6 3 H 1S 0.12784 0.22542 -0.00164 0.21367 -0.04002 7 4 C 1S 0.35188 0.19874 0.43327 -0.20259 -0.28109 8 1PX 0.07191 -0.15579 0.13511 -0.20387 0.20605 9 1PY -0.09514 -0.07838 0.05035 -0.16638 -0.01375 10 1PZ 0.02966 0.02936 0.00072 0.09572 -0.01261 11 5 H 1S 0.10934 0.10019 0.18335 -0.11820 -0.20147 12 6 C 1S 0.35188 -0.19885 0.43321 -0.20257 0.28112 13 1PX -0.07197 -0.15570 -0.13512 0.20378 0.20603 14 1PY -0.09511 0.07846 0.05046 -0.16651 0.01365 15 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 16 7 C 1S 0.35647 -0.46430 0.01528 0.36647 0.07361 17 1PX -0.09267 -0.02195 -0.02412 0.11416 0.00745 18 1PY -0.00578 0.00878 0.18618 0.01409 0.27942 19 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01302 20 8 H 1S 0.12784 -0.22541 -0.00170 0.21369 0.04000 21 9 H 1S 0.10934 -0.10024 0.18332 -0.11819 0.20148 22 10 H 1S 0.14654 -0.19400 0.00657 0.21341 0.04099 23 11 C 1S 0.35635 0.24381 -0.38378 -0.19727 0.34952 24 1PX 0.04850 -0.14706 -0.07131 -0.14544 -0.18699 25 1PY 0.07673 0.07749 0.06885 0.15988 -0.06293 26 1PZ 0.02012 0.02737 0.00588 0.09191 -0.00551 27 12 H 1S 0.14209 0.11451 -0.17205 -0.12809 0.20122 28 13 H 1S 0.13565 0.11431 -0.18865 -0.10173 0.22130 29 14 C 1S 0.35636 -0.24371 -0.38383 -0.19729 -0.34951 30 1PX -0.04845 -0.14712 0.07131 0.14554 -0.18696 31 1PY 0.07676 -0.07742 0.06880 0.15979 0.06302 32 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00557 33 15 H 1S 0.13565 -0.11426 -0.18868 -0.10175 -0.22130 34 16 H 1S 0.14210 -0.11445 -0.17206 -0.12810 -0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S 0.21256 0.02335 -0.01939 -0.01640 0.03689 2 1PX -0.12837 -0.33684 -0.01087 0.03950 -0.25715 3 1PY -0.06611 0.00973 -0.06069 0.39727 -0.00601 4 1PZ 0.22474 -0.06074 0.30986 0.14618 -0.37334 5 2 H 1S 0.24217 -0.02482 0.20201 0.10215 -0.25018 6 3 H 1S 0.13709 0.23880 -0.06263 -0.05714 0.28498 7 4 C 1S -0.26386 0.02202 0.01141 0.01727 -0.08312 8 1PX 0.17535 -0.23099 0.07583 -0.28009 0.03450 9 1PY -0.11924 0.29535 0.19247 -0.08324 -0.07497 10 1PZ 0.07902 -0.13944 0.07345 0.21879 -0.04505 11 5 H 1S -0.27114 0.27300 0.06100 0.02863 -0.09400 12 6 C 1S 0.26386 0.02190 0.01154 0.01732 0.08311 13 1PX 0.17559 0.23109 -0.07563 0.28005 0.03419 14 1PY 0.11917 0.29515 0.19260 -0.08335 0.07503 15 1PZ -0.07911 -0.13938 0.07338 0.21882 0.04502 16 7 C 1S -0.21253 0.02346 -0.01952 -0.01642 -0.03687 17 1PX -0.12814 0.33692 0.01076 -0.03935 -0.25708 18 1PY 0.06624 0.00950 -0.06075 0.39729 0.00591 19 1PZ -0.22496 -0.06059 0.30965 0.14639 0.37338 20 8 H 1S -0.13694 0.23888 -0.06267 -0.05724 -0.28491 21 9 H 1S 0.27124 0.27286 0.06116 0.02870 0.09390 22 10 H 1S -0.24229 -0.02471 0.20182 0.10226 0.25025 23 11 C 1S -0.18457 -0.00166 0.00420 -0.00727 -0.05840 24 1PX 0.07742 -0.16903 0.01288 0.28519 0.00058 25 1PY 0.10953 -0.16953 -0.20865 -0.24027 0.13719 26 1PZ 0.11164 -0.10109 0.38369 -0.16285 -0.22345 27 12 H 1S -0.18226 0.12101 -0.21746 0.07191 0.10557 28 13 H 1S -0.11736 0.08625 0.25480 -0.00698 -0.20355 29 14 C 1S 0.18456 -0.00176 0.00432 -0.00724 0.05837 30 1PX 0.07748 0.16888 -0.01286 -0.28535 0.00067 31 1PY -0.10950 -0.16956 -0.20875 -0.24018 -0.13720 32 1PZ -0.11198 -0.10104 0.38358 -0.16273 0.22343 33 15 H 1S 0.11727 0.08624 0.25485 -0.00685 0.20354 34 16 H 1S 0.18245 0.12087 -0.21736 0.07185 -0.10558 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.01329 0.09729 0.00587 -0.02357 -0.00280 2 1PX 0.13161 0.43203 0.00074 -0.02647 0.32953 3 1PY -0.06229 0.00524 -0.17511 0.34463 -0.03003 4 1PZ -0.11141 -0.13575 0.31441 0.17278 0.03562 5 2 H 1S -0.07755 -0.05465 0.24651 0.13166 0.02981 6 3 H 1S -0.06465 -0.24174 -0.06889 -0.02339 -0.27713 7 4 C 1S -0.02872 0.03643 -0.06264 -0.01259 0.01288 8 1PX -0.34770 0.00342 0.09866 0.00121 -0.26340 9 1PY 0.10847 -0.27829 0.28677 -0.15490 0.01527 10 1PZ -0.15632 0.08456 0.05329 0.12721 0.08861 11 5 H 1S 0.23082 -0.17449 0.07926 -0.14822 0.12145 12 6 C 1S -0.02868 -0.03644 -0.06266 0.01256 0.01289 13 1PX 0.34779 0.00356 -0.09850 0.00090 0.26340 14 1PY 0.10830 0.27835 0.28673 0.15492 0.01539 15 1PZ -0.15627 -0.08457 0.05331 -0.12732 0.08844 16 7 C 1S 0.01328 -0.09727 0.00590 0.02359 -0.00277 17 1PX -0.13178 0.43202 -0.00088 -0.02618 -0.32959 18 1PY -0.06223 -0.00560 -0.17506 -0.34461 -0.03036 19 1PZ -0.11128 0.13580 0.31434 -0.17284 0.03541 20 8 H 1S -0.06481 0.24175 -0.06884 0.02378 -0.27712 21 9 H 1S 0.23087 0.17450 0.07917 0.14804 0.12170 22 10 H 1S -0.07744 0.05464 0.24648 -0.13167 0.02969 23 11 C 1S 0.07630 0.04096 0.02846 -0.00108 -0.01845 24 1PX 0.29994 0.00494 0.10525 0.02855 -0.44145 25 1PY 0.24694 0.27686 0.20704 -0.24336 0.03262 26 1PZ 0.19550 -0.04926 -0.25160 -0.34972 -0.02835 27 12 H 1S -0.20170 0.01622 0.14490 0.29545 0.12465 28 13 H 1S -0.09555 -0.16307 -0.24673 -0.01689 0.08092 29 14 C 1S 0.07632 -0.04094 0.02847 0.00111 -0.01845 30 1PX -0.29976 0.00473 -0.10520 0.02803 0.44150 31 1PY 0.24707 -0.27678 0.20715 0.24331 0.03271 32 1PZ 0.19562 0.04920 -0.25168 0.34974 -0.02785 33 15 H 1S -0.09557 0.16302 -0.24679 0.01664 0.08102 34 16 H 1S -0.20167 -0.01627 0.14502 -0.29559 0.12416 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08413 2 1PX -0.00995 -0.04317 0.01588 -0.05853 0.19141 3 1PY 0.24046 -0.04443 -0.01455 0.47984 -0.04935 4 1PZ -0.20880 -0.18217 0.00403 0.04520 -0.08198 5 2 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01463 6 3 H 1S 0.07315 0.08340 -0.03464 -0.01503 0.15981 7 4 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 8 1PX -0.02394 0.01129 0.00152 0.07919 0.13547 9 1PY -0.25936 0.22783 -0.25100 0.19626 0.09412 10 1PZ 0.08383 0.59320 -0.64115 -0.10658 0.01804 11 5 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 12 6 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 13 1PX -0.02381 -0.01120 0.00162 -0.07906 0.13538 14 1PY 0.25937 0.22783 0.25099 0.19630 -0.09414 15 1PZ -0.08385 0.59321 0.64115 -0.10659 -0.01804 16 7 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08405 17 1PX -0.01007 0.04316 0.01589 0.05884 0.19132 18 1PY -0.24044 -0.04445 0.01453 0.47982 0.04915 19 1PZ 0.20880 -0.18216 -0.00402 0.04526 0.08190 20 8 H 1S -0.07312 0.08338 0.03463 -0.01506 -0.15981 21 9 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07464 22 10 H 1S 0.16774 -0.18435 -0.11201 -0.00163 -0.01456 23 11 C 1S -0.00985 0.05004 -0.03814 0.11923 0.14087 24 1PX 0.01341 -0.00326 0.05049 -0.10670 0.59158 25 1PY -0.24076 0.10044 -0.07815 0.34722 -0.08224 26 1PZ 0.27835 0.05949 -0.03007 0.12194 -0.03000 27 12 H 1S -0.19556 -0.04042 0.00772 0.07917 0.05658 28 13 H 1S 0.28520 -0.01135 0.01891 0.11492 0.07037 29 14 C 1S 0.00984 0.05004 0.03815 0.11919 -0.14093 30 1PX 0.01356 0.00333 0.05054 0.10705 0.59158 31 1PY 0.24076 0.10045 0.07812 0.34714 0.08178 32 1PZ -0.27834 0.05949 0.03009 0.12201 0.02985 33 15 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 34 16 H 1S 0.19565 -0.04039 -0.00771 0.07911 -0.05660 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24774 0.01600 0.17359 0.05478 -0.03046 2 1PX 0.31418 -0.02049 0.25498 0.20018 0.20702 3 1PY 0.08659 -0.48036 -0.00038 0.04198 -0.00594 4 1PZ -0.27824 0.00230 -0.22546 0.12375 0.31973 5 2 H 1S 0.12122 -0.01620 0.11437 -0.18851 -0.31383 6 3 H 1S 0.03522 -0.02093 0.04015 0.19867 0.32313 7 4 C 1S -0.17017 0.15861 -0.07400 -0.05217 0.11730 8 1PX 0.12881 -0.20214 0.29189 0.03368 0.18291 9 1PY 0.31403 -0.19909 0.14499 0.05134 -0.10004 10 1PZ -0.09557 0.13981 0.00372 -0.03648 -0.03565 11 5 H 1S -0.08695 -0.05462 0.13784 0.00770 0.06898 12 6 C 1S -0.17021 -0.15860 0.07397 -0.05219 -0.11733 13 1PX -0.12870 -0.20200 0.29179 -0.03367 0.18295 14 1PY 0.31417 0.19918 -0.14512 0.05141 0.09988 15 1PZ -0.09558 -0.13981 -0.00372 -0.03644 0.03569 16 7 C 1S 0.24777 -0.01602 -0.17356 0.05482 0.03041 17 1PX -0.31417 -0.02017 0.25489 -0.20015 0.20704 18 1PY 0.08685 0.48037 0.00026 0.04203 0.00583 19 1PZ -0.27831 -0.00222 0.22550 0.12350 -0.31964 20 8 H 1S 0.03528 0.02094 -0.04012 0.19854 -0.32305 21 9 H 1S -0.08692 0.05463 -0.13786 0.00771 -0.06890 22 10 H 1S 0.12122 0.01616 -0.11442 -0.18831 0.31382 23 11 C 1S -0.09821 -0.15220 -0.24524 -0.02915 -0.03627 24 1PX 0.05647 0.06114 -0.24290 0.00050 -0.10909 25 1PY -0.18632 -0.31372 -0.23910 -0.16190 -0.06170 26 1PZ -0.13516 -0.10164 -0.15176 0.33715 0.16173 27 12 H 1S -0.09945 -0.00927 -0.09232 0.34292 0.14555 28 13 H 1S 0.04913 -0.06292 0.02731 -0.31443 -0.15289 29 14 C 1S -0.09815 0.15222 0.24523 -0.02923 0.03626 30 1PX -0.05677 0.06133 -0.24274 -0.00050 -0.10910 31 1PY -0.18625 0.31365 0.23915 -0.16206 0.06193 32 1PZ -0.13520 0.10177 0.15200 0.33692 -0.16195 33 15 H 1S 0.04915 0.06286 -0.02742 -0.31430 0.15315 34 16 H 1S -0.09944 0.00932 0.09246 0.34280 -0.14577 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05934 -0.23091 -0.21017 0.09283 0.27066 2 1PX 0.24825 0.01787 0.00722 0.01985 -0.14889 3 1PY 0.01095 -0.05742 0.02110 -0.02087 0.12628 4 1PZ 0.23828 0.02005 -0.26861 0.20097 0.03084 5 2 H 1S -0.21059 0.13308 0.35687 -0.24135 -0.18344 6 3 H 1S 0.34537 0.18186 0.05344 0.00989 -0.27929 7 4 C 1S -0.13050 0.39309 -0.16051 -0.20961 -0.24358 8 1PX 0.08650 0.20465 0.12641 -0.08547 0.22243 9 1PY -0.09331 0.00928 -0.14941 -0.15639 -0.10065 10 1PZ 0.01978 -0.00650 0.08254 0.03388 0.03355 11 5 H 1S 0.22088 -0.20356 0.29466 0.22831 0.35010 12 6 C 1S -0.13042 -0.39309 -0.16211 0.20836 -0.24361 13 1PX -0.08663 0.20465 -0.12581 -0.08636 -0.22249 14 1PY -0.09332 -0.00937 -0.15038 0.15533 -0.10057 15 1PZ 0.01975 0.00650 0.08274 -0.03330 0.03355 16 7 C 1S -0.05938 0.23096 -0.20941 -0.09430 0.27067 17 1PX -0.24836 0.01784 -0.00734 0.01981 0.14897 18 1PY 0.01107 0.05744 0.02101 0.02111 0.12615 19 1PZ 0.23845 -0.01993 -0.26718 -0.20282 0.03091 20 8 H 1S 0.34554 -0.18181 0.05347 -0.00950 -0.27929 21 9 H 1S 0.22089 0.20354 0.29628 -0.22607 0.35017 22 10 H 1S -0.21078 -0.13322 0.35509 0.24381 -0.18348 23 11 C 1S -0.08496 0.01248 -0.12935 -0.06908 0.09926 24 1PX 0.02658 -0.01263 0.06036 0.00920 -0.04594 25 1PY 0.12481 0.17350 0.07104 0.15235 -0.06958 26 1PZ -0.17999 -0.21394 0.14328 -0.31230 -0.00792 27 12 H 1S -0.08796 -0.18175 0.21540 -0.19378 -0.07928 28 13 H 1S 0.26099 0.21135 0.06017 0.31486 -0.10114 29 14 C 1S -0.08496 -0.01243 -0.12978 0.06823 0.09916 30 1PX -0.02648 -0.01264 -0.06039 0.00880 0.04589 31 1PY 0.12492 -0.17358 0.07202 -0.15193 -0.06952 32 1PZ -0.17994 0.21388 0.14109 0.31325 -0.00802 33 15 H 1S 0.26099 -0.21139 0.06233 -0.31446 -0.10098 34 16 H 1S -0.08798 0.18170 0.21398 0.19525 -0.07926 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05628 -0.21844 0.07616 -0.33554 2 1PX -0.25478 0.09328 0.07601 0.11379 3 1PY -0.03699 0.10027 -0.04183 -0.02320 4 1PZ -0.04036 -0.02432 -0.00439 -0.12157 5 2 H 1S -0.00148 0.15659 -0.05146 0.29514 6 3 H 1S -0.24343 0.19980 0.00379 0.24022 7 4 C 1S 0.15732 -0.03322 0.01341 -0.18141 8 1PX 0.37820 0.02157 -0.12902 -0.11801 9 1PY -0.23064 -0.04795 0.17778 -0.23110 10 1PZ 0.10215 0.00962 -0.05943 0.11380 11 5 H 1S 0.24734 0.06093 -0.19732 0.23397 12 6 C 1S -0.15730 -0.03331 -0.01343 0.18141 13 1PX 0.37836 -0.02132 -0.12916 -0.11786 14 1PY 0.23046 -0.04779 -0.17772 0.23118 15 1PZ -0.10213 0.00955 0.05942 -0.11382 16 7 C 1S -0.05607 -0.21848 -0.07616 0.33558 17 1PX -0.25468 -0.09340 0.07605 0.11380 18 1PY 0.03709 0.10032 0.04182 0.02312 19 1PZ 0.04039 -0.02426 0.00442 0.12162 20 8 H 1S 0.24326 0.19999 -0.00379 -0.24024 21 9 H 1S -0.24739 0.06075 0.19737 -0.23398 22 10 H 1S 0.00129 0.15656 0.05146 -0.29519 23 11 C 1S -0.10531 0.34453 -0.38802 -0.08176 24 1PX 0.07548 -0.21056 0.03849 -0.04314 25 1PY 0.08589 -0.10835 0.14608 0.10585 26 1PZ 0.10471 -0.04370 0.09327 0.09958 27 12 H 1S 0.18626 -0.30677 0.35068 0.12043 28 13 H 1S 0.08589 -0.30003 0.29646 0.04661 29 14 C 1S 0.10513 0.34448 0.38815 0.08181 30 1PX 0.07530 0.21053 0.03846 -0.04319 31 1PY -0.08587 -0.10842 -0.14612 -0.10583 32 1PZ -0.10472 -0.04386 -0.09335 -0.09960 33 15 H 1S -0.08575 -0.29995 -0.29656 -0.04666 34 16 H 1S -0.18610 -0.30681 -0.35079 -0.12047 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04107 1.07142 3 1PY -0.00488 -0.00389 0.98622 4 1PZ 0.02501 0.04291 -0.00281 1.11547 5 2 H 1S 0.50142 0.02120 0.00085 0.84196 0.85915 6 3 H 1S 0.51151 -0.79750 0.02558 -0.27156 0.01888 7 4 C 1S 0.22992 0.24870 0.37774 -0.16561 0.00336 8 1PX -0.20335 -0.11723 -0.31562 0.13484 0.00174 9 1PY -0.35818 -0.32226 -0.41239 0.24934 0.01643 10 1PZ 0.13320 0.12549 0.23312 0.05279 0.03730 11 5 H 1S -0.01888 -0.01357 -0.02380 0.01790 0.02894 12 6 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.00114 13 1PX 0.00741 0.01831 0.02201 -0.00481 -0.00494 14 1PY 0.00461 -0.01266 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 -0.00677 -0.01795 -0.05536 -0.10153 16 7 C 1S -0.02937 -0.02117 0.00266 0.01226 0.00348 17 1PX 0.02117 0.01070 -0.00011 -0.01696 -0.00802 18 1PY 0.00264 0.00007 -0.05052 -0.00202 0.00101 19 1PZ 0.01226 0.01696 -0.00203 -0.01505 0.00666 20 8 H 1S 0.01014 0.00499 -0.00097 -0.00292 -0.00153 21 9 H 1S 0.04484 0.04398 0.06669 -0.02622 0.00243 22 10 H 1S 0.00348 0.00802 0.00100 0.00666 0.02292 23 11 C 1S 0.19918 0.20403 -0.36136 -0.14439 0.00243 24 1PX 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0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87131 7 4 C 1S 0.00000 1.11047 8 1PX 0.00000 0.00000 1.00386 9 1PY 0.00000 0.00000 0.00000 1.02299 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01883 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86557 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00391 14 1PY 0.00000 0.00000 0.00000 1.02295 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08169 17 1PX 0.00000 1.07143 18 1PY 0.00000 0.00000 0.98621 19 1PZ 0.00000 0.00000 0.00000 1.11545 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86557 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99639 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03162 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S 0.00000 0.87183 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99635 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03167 32 1PZ 0.00000 1.12818 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07142 3 1PY 0.98622 4 1PZ 1.11547 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00386 9 1PY 1.02299 10 1PZ 1.01883 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00391 14 1PY 1.02295 15 1PZ 1.01884 16 7 C 1S 1.08169 17 1PX 1.07143 18 1PY 0.98621 19 1PZ 1.11545 20 8 H 1S 0.87131 21 9 H 1S 0.86557 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99639 25 1PY 1.03162 26 1PZ 1.12819 27 12 H 1S 0.87183 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99635 31 1PY 1.03167 32 1PZ 1.12818 33 15 H 1S 0.87780 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871827 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871823 Mulliken charges: 1 1 C -0.254795 2 H 0.140847 3 H 0.128691 4 C -0.156156 5 H 0.134427 6 C -0.156160 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140848 11 C -0.243393 12 H 0.128173 13 H 0.122204 14 C -0.243391 15 H 0.122203 16 H 0.128177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021728 6 C -0.021732 7 C 0.014745 11 C 0.006984 14 C 0.006989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656735869D+02 E-N=-2.509985809240D+02 KE=-2.116451017827D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451017827D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C6H10|SP3815|31-Oct-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-0.0894946648,-1.4146300004,0.31762 42524|H,-0.1759715844,-1.4238188871,1.4250948313|H,-0.1019450748,-2.47 44869401,0.0018763786|C,-1.2614505508,-0.6688283279,-0.2492280323|H,-2 .0787506855,-1.2642281543,-0.6406948211|C,-1.2614771183,0.6688273954,- 0.2491612609|C,-0.089516421,1.4145977727,0.3177236161|H,-0.1020272053, 2.4745029556,0.0021444561|H,-2.0787978426,1.26423856,-0.640564854|H,-0 .1758770795,1.4236023778,1.4252029468|C,1.2490764005,-0.7703588155,-0. 0883888936|H,1.516926773,-1.1252664438,-1.1028397725|H,2.0449941558,-1 .1420095182,0.5832259142|C,1.2490040476,0.7704007972,-0.0885575874|H,2 .0450936487,1.1422756631,0.5827277629|H,1.5164942013,1.1251215653,-1.1 031699365||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.479 e-009|RMSF=3.101e-005|Dipole=0.1779332,-0.0000244,0.0979101|PG=C01 [X( C6H10)]||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:35:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_CYCLOHEXENE_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0894946648,-1.4146300004,0.3176242524 H,0,-0.1759715844,-1.4238188871,1.4250948313 H,0,-0.1019450748,-2.4744869401,0.0018763786 C,0,-1.2614505508,-0.6688283279,-0.2492280323 H,0,-2.0787506855,-1.2642281543,-0.6406948211 C,0,-1.2614771183,0.6688273954,-0.2491612609 C,0,-0.089516421,1.4145977727,0.3177236161 H,0,-0.1020272053,2.4745029556,0.0021444561 H,0,-2.0787978426,1.26423856,-0.640564854 H,0,-0.1758770795,1.4236023778,1.4252029468 C,0,1.2490764005,-0.7703588155,-0.0883888936 H,0,1.516926773,-1.1252664438,-1.1028397725 H,0,2.0449941558,-1.1420095182,0.5832259142 C,0,1.2490040476,0.7704007972,-0.0885575874 H,0,2.0450936487,1.1422756631,0.5827277629 H,0,1.5164942013,1.1251215653,-1.1031699365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(7,14) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0107 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6606 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5088 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0822 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5984 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.8007 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8865 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8073 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3059 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.8064 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 123.3062 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.8871 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 111.0829 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 108.662 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 111.7969 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 106.0111 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 109.5991 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 109.5097 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.5182 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.9594 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7296 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9342 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6832 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6461 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 114.7282 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 108.9604 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 108.5178 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6462 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6838 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9344 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -100.3632 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 79.4281 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 15.881 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.3277 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 138.6585 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -41.5502 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 157.0742 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 42.164 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -81.1764 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 41.177 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -73.7332 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 162.9264 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -82.4412 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 162.6486 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 39.3083 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 0.0023 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -179.7772 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 179.7797 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 164.3309 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -79.4231 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 41.5548 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -15.8756 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 100.3703 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,14) -138.6518 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -39.3335 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) -162.6739 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) 82.4153 calculate D2E/DX2 analytically ! ! D29 D(8,7,14,11) -162.9504 calculate D2E/DX2 analytically ! ! D30 D(8,7,14,15) 73.7093 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,16) -41.2016 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 81.151 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) -42.1893 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -157.1001 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) 0.0174 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 122.99 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -121.6411 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) 121.6769 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3505 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0184 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) -122.9549 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0178 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3867 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 -0.089495 -1.414630 0.317624 2 1 0 -0.175972 -1.423819 1.425095 3 1 0 -0.101945 -2.474487 0.001876 4 6 0 -1.261451 -0.668828 -0.249228 5 1 0 -2.078751 -1.264228 -0.640695 6 6 0 -1.261477 0.668827 -0.249161 7 6 0 -0.089516 1.414598 0.317724 8 1 0 -0.102027 2.474503 0.002144 9 1 0 -2.078798 1.264239 -0.640565 10 1 0 -0.175877 1.423602 1.425203 11 6 0 1.249076 -0.770359 -0.088389 12 1 0 1.516927 -1.125266 -1.102840 13 1 0 2.044994 -1.142010 0.583226 14 6 0 1.249004 0.770401 -0.088558 15 1 0 2.045094 1.142276 0.582728 16 1 0 1.516494 1.125122 -1.103170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110880 0.000000 3 H 1.105960 1.770574 0.000000 4 C 1.500341 2.133456 2.160535 0.000000 5 H 2.213173 2.813099 2.405283 1.084309 0.000000 6 C 2.456742 2.891474 3.359756 1.337656 2.134933 7 C 2.829228 3.048008 3.901909 2.456731 3.471560 8 H 3.901928 4.150562 4.948990 3.359759 4.277708 9 H 3.471569 3.887589 4.277703 2.134935 2.528467 10 H 3.047910 2.847421 4.150473 2.891445 3.887582 11 C 1.540034 2.179083 2.176571 2.517722 3.409308 12 H 2.163802 3.057040 2.379399 2.942171 3.627917 13 H 2.168158 2.391830 2.592838 3.442304 4.303277 14 C 2.594402 3.022631 3.516040 2.898203 3.939356 15 H 3.341334 3.496792 4.245955 3.860762 4.928906 16 H 3.323882 3.969088 4.098494 3.415326 4.341504 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160542 1.105959 0.000000 9 H 1.084308 2.213180 2.405294 0.000000 10 H 2.133473 1.110878 1.770577 2.813166 0.000000 11 C 2.898273 2.594377 3.516078 3.939446 3.022403 12 H 3.415709 3.324089 4.098822 4.341966 3.969045 13 H 3.860667 3.341088 4.245765 4.928829 3.496221 14 C 2.517663 1.540030 2.176574 3.409231 2.179089 15 H 3.442325 2.168167 2.592689 4.303231 2.391991 16 H 2.941880 2.163794 2.379530 3.627600 3.057103 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105747 1.766905 0.000000 14 C 1.540760 2.166588 2.177661 0.000000 15 H 2.177662 2.874343 2.284285 1.105746 0.000000 16 H 2.166596 2.250388 2.874565 1.107617 1.766908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414598 0.094909 0.318206 2 1 0 -1.423775 0.107951 1.428971 3 1 0 -2.474446 0.128552 0.003980 4 6 0 -0.668416 1.301553 -0.169896 5 1 0 -1.263551 2.143144 -0.506446 6 6 0 0.669239 1.301151 -0.169836 7 6 0 1.414630 0.094026 0.318289 8 1 0 2.474544 0.127046 0.004222 9 1 0 1.264915 2.142381 -0.506329 10 1 0 1.423646 0.106946 1.429055 11 6 0 -0.770745 -1.214082 -0.175455 12 1 0 -1.125722 -1.414137 -1.205398 13 1 0 -1.142658 -2.052560 0.442049 14 6 0 0.770015 -1.214487 -0.175628 15 1 0 1.141628 -2.053350 0.441531 16 1 0 1.124666 -1.414398 -1.205713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088527 4.6008552 2.5802368 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.673202132760 0.179351450968 0.601322546300 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.690545735952 0.203997709427 2.700364669447 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 H3 Shell 3 S 6 bf 6 - 6 -4.676025118703 0.242927358519 0.007520651572 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 C4 Shell 4 SP 6 bf 7 - 10 -1.263123633619 2.459579602338 -0.321057332108 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 H5 Shell 5 S 6 bf 11 - 11 -2.387765813258 4.049956110071 -0.957043862903 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 C6 Shell 6 SP 6 bf 12 - 15 1.264679230458 2.458819568256 -0.320943835183 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 C7 Shell 7 SP 6 bf 16 - 19 2.673263267175 0.177684230805 0.601479360764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.676209989628 0.240082318338 0.007978214285 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 21 - 21 2.390343596994 4.048513235153 -0.956822632086 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 22 - 22 2.690300309237 0.202099269884 2.700523241123 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 C11 Shell 11 SP 6 bf 23 - 26 -1.456496382902 -2.294282264366 -0.331562261098 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 H12 Shell 12 S 6 bf 27 - 27 -2.127306657900 -2.672332152617 -2.277872518904 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 28 - 28 -2.159309782369 -3.878775545307 0.835351975511 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 C14 Shell 14 SP 6 bf 29 - 32 1.455117223187 -2.295048275373 -0.331889420058 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 H15 Shell 15 S 6 bf 33 - 33 2.157363356803 -3.880270074181 0.834373375197 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 H16 Shell 16 S 6 bf 34 - 34 2.125310426281 -2.672824105062 -2.278467464944 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656735869 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\Transition State Computational Lab\Exercise 1\SP3815_CYCLOHEXENE_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023346265E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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) (A) Virtual (A) (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35646 0.46431 0.01540 0.36645 -0.07364 2 1PX 0.09267 -0.02196 0.02423 -0.11416 0.00729 3 1PY -0.00584 -0.00882 0.18617 0.01415 -0.27944 4 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01298 5 2 H 1S 0.14654 0.19402 0.00663 0.21340 -0.04099 6 3 H 1S 0.12784 0.22542 -0.00164 0.21367 -0.04002 7 4 C 1S 0.35188 0.19874 0.43327 -0.20259 -0.28109 8 1PX 0.07191 -0.15579 0.13511 -0.20387 0.20605 9 1PY -0.09514 -0.07838 0.05035 -0.16638 -0.01375 10 1PZ 0.02966 0.02936 0.00072 0.09572 -0.01261 11 5 H 1S 0.10934 0.10019 0.18335 -0.11820 -0.20147 12 6 C 1S 0.35188 -0.19885 0.43321 -0.20257 0.28112 13 1PX -0.07197 -0.15570 -0.13512 0.20378 0.20603 14 1PY -0.09511 0.07846 0.05046 -0.16651 0.01365 15 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 16 7 C 1S 0.35647 -0.46430 0.01528 0.36647 0.07361 17 1PX -0.09267 -0.02195 -0.02412 0.11416 0.00745 18 1PY -0.00578 0.00878 0.18618 0.01409 0.27942 19 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01302 20 8 H 1S 0.12784 -0.22541 -0.00170 0.21369 0.04000 21 9 H 1S 0.10934 -0.10024 0.18332 -0.11819 0.20148 22 10 H 1S 0.14654 -0.19400 0.00657 0.21341 0.04099 23 11 C 1S 0.35635 0.24381 -0.38378 -0.19727 0.34952 24 1PX 0.04850 -0.14706 -0.07131 -0.14544 -0.18699 25 1PY 0.07673 0.07749 0.06885 0.15988 -0.06293 26 1PZ 0.02012 0.02737 0.00588 0.09191 -0.00551 27 12 H 1S 0.14209 0.11451 -0.17205 -0.12809 0.20122 28 13 H 1S 0.13565 0.11431 -0.18865 -0.10173 0.22130 29 14 C 1S 0.35636 -0.24371 -0.38383 -0.19729 -0.34951 30 1PX -0.04845 -0.14712 0.07131 0.14554 -0.18696 31 1PY 0.07676 -0.07742 0.06880 0.15979 0.06302 32 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00557 33 15 H 1S 0.13565 -0.11426 -0.18868 -0.10175 -0.22130 34 16 H 1S 0.14210 -0.11445 -0.17206 -0.12810 -0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S 0.21256 0.02335 -0.01939 -0.01640 0.03689 2 1PX -0.12837 -0.33684 -0.01087 0.03950 -0.25715 3 1PY -0.06611 0.00973 -0.06069 0.39727 -0.00601 4 1PZ 0.22474 -0.06074 0.30986 0.14618 -0.37334 5 2 H 1S 0.24217 -0.02482 0.20201 0.10215 -0.25018 6 3 H 1S 0.13709 0.23880 -0.06263 -0.05714 0.28498 7 4 C 1S -0.26386 0.02202 0.01141 0.01727 -0.08312 8 1PX 0.17535 -0.23099 0.07583 -0.28009 0.03450 9 1PY -0.11924 0.29535 0.19247 -0.08324 -0.07497 10 1PZ 0.07902 -0.13944 0.07345 0.21879 -0.04505 11 5 H 1S -0.27114 0.27300 0.06100 0.02863 -0.09400 12 6 C 1S 0.26386 0.02190 0.01154 0.01732 0.08311 13 1PX 0.17559 0.23109 -0.07563 0.28005 0.03419 14 1PY 0.11917 0.29515 0.19260 -0.08335 0.07503 15 1PZ -0.07911 -0.13938 0.07338 0.21882 0.04502 16 7 C 1S -0.21253 0.02346 -0.01952 -0.01642 -0.03687 17 1PX -0.12814 0.33692 0.01076 -0.03935 -0.25708 18 1PY 0.06624 0.00950 -0.06075 0.39729 0.00591 19 1PZ -0.22496 -0.06059 0.30965 0.14639 0.37338 20 8 H 1S -0.13694 0.23888 -0.06267 -0.05724 -0.28491 21 9 H 1S 0.27124 0.27286 0.06116 0.02870 0.09390 22 10 H 1S -0.24229 -0.02471 0.20182 0.10226 0.25025 23 11 C 1S -0.18457 -0.00166 0.00420 -0.00727 -0.05840 24 1PX 0.07742 -0.16903 0.01288 0.28519 0.00058 25 1PY 0.10953 -0.16953 -0.20865 -0.24027 0.13719 26 1PZ 0.11164 -0.10109 0.38369 -0.16285 -0.22345 27 12 H 1S -0.18226 0.12101 -0.21746 0.07191 0.10557 28 13 H 1S -0.11736 0.08625 0.25480 -0.00698 -0.20355 29 14 C 1S 0.18456 -0.00176 0.00432 -0.00724 0.05837 30 1PX 0.07748 0.16888 -0.01286 -0.28535 0.00067 31 1PY -0.10950 -0.16956 -0.20875 -0.24018 -0.13720 32 1PZ -0.11198 -0.10104 0.38358 -0.16273 0.22343 33 15 H 1S 0.11727 0.08624 0.25485 -0.00685 0.20354 34 16 H 1S 0.18245 0.12087 -0.21736 0.07185 -0.10558 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.01329 0.09729 0.00587 -0.02357 -0.00280 2 1PX 0.13161 0.43203 0.00074 -0.02647 0.32953 3 1PY -0.06229 0.00524 -0.17511 0.34463 -0.03003 4 1PZ -0.11141 -0.13575 0.31441 0.17278 0.03562 5 2 H 1S -0.07755 -0.05465 0.24651 0.13166 0.02981 6 3 H 1S -0.06465 -0.24174 -0.06889 -0.02339 -0.27713 7 4 C 1S -0.02872 0.03643 -0.06264 -0.01259 0.01288 8 1PX -0.34770 0.00342 0.09866 0.00121 -0.26340 9 1PY 0.10847 -0.27829 0.28677 -0.15490 0.01527 10 1PZ -0.15632 0.08456 0.05329 0.12721 0.08861 11 5 H 1S 0.23082 -0.17449 0.07926 -0.14822 0.12145 12 6 C 1S -0.02868 -0.03644 -0.06266 0.01256 0.01289 13 1PX 0.34779 0.00356 -0.09850 0.00090 0.26340 14 1PY 0.10830 0.27835 0.28673 0.15492 0.01539 15 1PZ -0.15627 -0.08457 0.05331 -0.12732 0.08844 16 7 C 1S 0.01328 -0.09727 0.00590 0.02359 -0.00277 17 1PX -0.13178 0.43202 -0.00088 -0.02618 -0.32959 18 1PY -0.06223 -0.00560 -0.17506 -0.34461 -0.03036 19 1PZ -0.11128 0.13580 0.31434 -0.17284 0.03541 20 8 H 1S -0.06481 0.24175 -0.06884 0.02378 -0.27712 21 9 H 1S 0.23087 0.17450 0.07917 0.14804 0.12170 22 10 H 1S -0.07744 0.05464 0.24648 -0.13167 0.02969 23 11 C 1S 0.07630 0.04096 0.02846 -0.00108 -0.01845 24 1PX 0.29994 0.00494 0.10525 0.02855 -0.44145 25 1PY 0.24694 0.27686 0.20704 -0.24336 0.03262 26 1PZ 0.19550 -0.04926 -0.25160 -0.34972 -0.02835 27 12 H 1S -0.20170 0.01622 0.14490 0.29545 0.12465 28 13 H 1S -0.09555 -0.16307 -0.24673 -0.01689 0.08092 29 14 C 1S 0.07632 -0.04094 0.02847 0.00111 -0.01845 30 1PX -0.29976 0.00473 -0.10520 0.02803 0.44150 31 1PY 0.24707 -0.27678 0.20715 0.24331 0.03271 32 1PZ 0.19562 0.04920 -0.25168 0.34974 -0.02785 33 15 H 1S -0.09557 0.16302 -0.24679 0.01664 0.08102 34 16 H 1S -0.20167 -0.01627 0.14502 -0.29559 0.12416 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08413 2 1PX -0.00995 -0.04317 0.01588 -0.05853 0.19141 3 1PY 0.24046 -0.04443 -0.01455 0.47984 -0.04935 4 1PZ -0.20880 -0.18217 0.00403 0.04520 -0.08198 5 2 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01463 6 3 H 1S 0.07315 0.08340 -0.03464 -0.01503 0.15981 7 4 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 8 1PX -0.02394 0.01129 0.00152 0.07919 0.13547 9 1PY -0.25936 0.22783 -0.25100 0.19626 0.09412 10 1PZ 0.08383 0.59320 -0.64115 -0.10658 0.01804 11 5 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 12 6 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 13 1PX -0.02381 -0.01120 0.00162 -0.07906 0.13538 14 1PY 0.25937 0.22783 0.25099 0.19630 -0.09414 15 1PZ -0.08385 0.59321 0.64115 -0.10659 -0.01804 16 7 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08405 17 1PX -0.01007 0.04316 0.01589 0.05884 0.19132 18 1PY -0.24044 -0.04445 0.01453 0.47982 0.04915 19 1PZ 0.20880 -0.18216 -0.00402 0.04526 0.08190 20 8 H 1S -0.07312 0.08338 0.03463 -0.01506 -0.15981 21 9 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07464 22 10 H 1S 0.16774 -0.18435 -0.11201 -0.00163 -0.01456 23 11 C 1S -0.00985 0.05004 -0.03814 0.11923 0.14087 24 1PX 0.01341 -0.00326 0.05049 -0.10670 0.59158 25 1PY -0.24076 0.10044 -0.07815 0.34722 -0.08224 26 1PZ 0.27835 0.05949 -0.03007 0.12194 -0.03000 27 12 H 1S -0.19556 -0.04042 0.00772 0.07917 0.05658 28 13 H 1S 0.28520 -0.01135 0.01891 0.11492 0.07037 29 14 C 1S 0.00984 0.05004 0.03815 0.11919 -0.14093 30 1PX 0.01356 0.00333 0.05054 0.10705 0.59158 31 1PY 0.24076 0.10045 0.07812 0.34714 0.08178 32 1PZ -0.27834 0.05949 0.03009 0.12201 0.02985 33 15 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 34 16 H 1S 0.19565 -0.04039 -0.00771 0.07911 -0.05660 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24774 0.01600 0.17359 0.05478 -0.03046 2 1PX 0.31418 -0.02049 0.25498 0.20018 0.20702 3 1PY 0.08659 -0.48036 -0.00038 0.04198 -0.00594 4 1PZ -0.27824 0.00230 -0.22546 0.12375 0.31973 5 2 H 1S 0.12122 -0.01620 0.11437 -0.18851 -0.31383 6 3 H 1S 0.03522 -0.02093 0.04015 0.19867 0.32313 7 4 C 1S -0.17017 0.15861 -0.07400 -0.05217 0.11730 8 1PX 0.12881 -0.20214 0.29189 0.03368 0.18291 9 1PY 0.31403 -0.19909 0.14499 0.05134 -0.10004 10 1PZ -0.09557 0.13981 0.00372 -0.03648 -0.03565 11 5 H 1S -0.08695 -0.05462 0.13784 0.00770 0.06898 12 6 C 1S -0.17021 -0.15860 0.07397 -0.05219 -0.11733 13 1PX -0.12870 -0.20200 0.29179 -0.03367 0.18295 14 1PY 0.31417 0.19918 -0.14512 0.05141 0.09988 15 1PZ -0.09558 -0.13981 -0.00372 -0.03644 0.03569 16 7 C 1S 0.24777 -0.01602 -0.17356 0.05482 0.03041 17 1PX -0.31417 -0.02017 0.25489 -0.20015 0.20704 18 1PY 0.08685 0.48037 0.00026 0.04203 0.00583 19 1PZ -0.27831 -0.00222 0.22550 0.12350 -0.31964 20 8 H 1S 0.03528 0.02094 -0.04012 0.19854 -0.32305 21 9 H 1S -0.08692 0.05463 -0.13786 0.00771 -0.06890 22 10 H 1S 0.12122 0.01616 -0.11442 -0.18831 0.31382 23 11 C 1S -0.09821 -0.15220 -0.24524 -0.02915 -0.03627 24 1PX 0.05647 0.06114 -0.24290 0.00050 -0.10909 25 1PY -0.18632 -0.31372 -0.23910 -0.16190 -0.06170 26 1PZ -0.13516 -0.10164 -0.15176 0.33715 0.16173 27 12 H 1S -0.09945 -0.00927 -0.09232 0.34292 0.14555 28 13 H 1S 0.04913 -0.06292 0.02731 -0.31443 -0.15289 29 14 C 1S -0.09815 0.15222 0.24523 -0.02923 0.03626 30 1PX -0.05677 0.06133 -0.24274 -0.00050 -0.10910 31 1PY -0.18625 0.31365 0.23915 -0.16206 0.06193 32 1PZ -0.13520 0.10177 0.15200 0.33692 -0.16195 33 15 H 1S 0.04915 0.06286 -0.02742 -0.31430 0.15315 34 16 H 1S -0.09944 0.00932 0.09246 0.34280 -0.14577 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05934 -0.23091 -0.21017 0.09283 0.27066 2 1PX 0.24825 0.01787 0.00722 0.01985 -0.14889 3 1PY 0.01095 -0.05742 0.02110 -0.02087 0.12628 4 1PZ 0.23828 0.02005 -0.26861 0.20097 0.03084 5 2 H 1S -0.21059 0.13308 0.35687 -0.24135 -0.18344 6 3 H 1S 0.34537 0.18186 0.05344 0.00989 -0.27929 7 4 C 1S -0.13050 0.39309 -0.16051 -0.20961 -0.24358 8 1PX 0.08650 0.20465 0.12641 -0.08547 0.22243 9 1PY -0.09331 0.00928 -0.14941 -0.15639 -0.10065 10 1PZ 0.01978 -0.00650 0.08254 0.03388 0.03355 11 5 H 1S 0.22088 -0.20356 0.29466 0.22831 0.35010 12 6 C 1S -0.13042 -0.39309 -0.16211 0.20836 -0.24361 13 1PX -0.08663 0.20465 -0.12581 -0.08636 -0.22249 14 1PY -0.09332 -0.00937 -0.15038 0.15533 -0.10057 15 1PZ 0.01975 0.00650 0.08274 -0.03330 0.03355 16 7 C 1S -0.05938 0.23096 -0.20941 -0.09430 0.27067 17 1PX -0.24836 0.01784 -0.00734 0.01981 0.14897 18 1PY 0.01107 0.05744 0.02101 0.02111 0.12615 19 1PZ 0.23845 -0.01993 -0.26718 -0.20282 0.03091 20 8 H 1S 0.34554 -0.18181 0.05347 -0.00950 -0.27929 21 9 H 1S 0.22089 0.20354 0.29628 -0.22607 0.35017 22 10 H 1S -0.21078 -0.13322 0.35509 0.24381 -0.18348 23 11 C 1S -0.08496 0.01248 -0.12935 -0.06908 0.09926 24 1PX 0.02658 -0.01263 0.06036 0.00920 -0.04594 25 1PY 0.12481 0.17350 0.07104 0.15235 -0.06958 26 1PZ -0.17999 -0.21394 0.14328 -0.31230 -0.00792 27 12 H 1S -0.08796 -0.18175 0.21540 -0.19378 -0.07928 28 13 H 1S 0.26099 0.21135 0.06017 0.31486 -0.10114 29 14 C 1S -0.08496 -0.01243 -0.12978 0.06823 0.09916 30 1PX -0.02648 -0.01264 -0.06039 0.00880 0.04589 31 1PY 0.12492 -0.17358 0.07202 -0.15193 -0.06952 32 1PZ -0.17994 0.21388 0.14109 0.31325 -0.00802 33 15 H 1S 0.26099 -0.21139 0.06233 -0.31446 -0.10098 34 16 H 1S -0.08798 0.18170 0.21398 0.19525 -0.07926 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05628 -0.21844 0.07616 -0.33554 2 1PX -0.25478 0.09328 0.07601 0.11379 3 1PY -0.03699 0.10027 -0.04183 -0.02320 4 1PZ -0.04036 -0.02432 -0.00439 -0.12157 5 2 H 1S -0.00148 0.15659 -0.05146 0.29514 6 3 H 1S -0.24343 0.19980 0.00378 0.24022 7 4 C 1S 0.15732 -0.03322 0.01341 -0.18141 8 1PX 0.37820 0.02157 -0.12902 -0.11801 9 1PY -0.23064 -0.04795 0.17778 -0.23110 10 1PZ 0.10215 0.00962 -0.05943 0.11380 11 5 H 1S 0.24734 0.06093 -0.19732 0.23397 12 6 C 1S -0.15730 -0.03331 -0.01343 0.18141 13 1PX 0.37836 -0.02132 -0.12916 -0.11786 14 1PY 0.23046 -0.04779 -0.17772 0.23118 15 1PZ -0.10213 0.00955 0.05942 -0.11382 16 7 C 1S -0.05607 -0.21848 -0.07616 0.33558 17 1PX -0.25468 -0.09340 0.07605 0.11380 18 1PY 0.03709 0.10032 0.04182 0.02312 19 1PZ 0.04039 -0.02426 0.00442 0.12162 20 8 H 1S 0.24326 0.19999 -0.00379 -0.24024 21 9 H 1S -0.24739 0.06075 0.19737 -0.23398 22 10 H 1S 0.00129 0.15656 0.05146 -0.29519 23 11 C 1S -0.10531 0.34453 -0.38802 -0.08176 24 1PX 0.07548 -0.21056 0.03849 -0.04314 25 1PY 0.08589 -0.10835 0.14608 0.10585 26 1PZ 0.10471 -0.04370 0.09327 0.09958 27 12 H 1S 0.18626 -0.30677 0.35068 0.12043 28 13 H 1S 0.08589 -0.30003 0.29646 0.04661 29 14 C 1S 0.10513 0.34448 0.38815 0.08181 30 1PX 0.07530 0.21053 0.03846 -0.04319 31 1PY -0.08587 -0.10842 -0.14612 -0.10583 32 1PZ -0.10472 -0.04386 -0.09335 -0.09960 33 15 H 1S -0.08575 -0.29995 -0.29656 -0.04666 34 16 H 1S -0.18610 -0.30681 -0.35079 -0.12047 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04107 1.07142 3 1PY -0.00488 -0.00389 0.98622 4 1PZ 0.02501 0.04291 -0.00281 1.11547 5 2 H 1S 0.50142 0.02120 0.00085 0.84196 0.85915 6 3 H 1S 0.51151 -0.79750 0.02558 -0.27156 0.01888 7 4 C 1S 0.22992 0.24870 0.37774 -0.16561 0.00336 8 1PX -0.20335 -0.11723 -0.31562 0.13484 0.00174 9 1PY -0.35818 -0.32226 -0.41239 0.24934 0.01643 10 1PZ 0.13320 0.12549 0.23312 0.05279 0.03730 11 5 H 1S -0.01888 -0.01357 -0.02380 0.01790 0.02894 12 6 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.00114 13 1PX 0.00741 0.01831 0.02201 -0.00481 -0.00494 14 1PY 0.00461 -0.01266 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 -0.00677 -0.01795 -0.05536 -0.10153 16 7 C 1S -0.02937 -0.02117 0.00266 0.01226 0.00348 17 1PX 0.02117 0.01070 -0.00011 -0.01696 -0.00802 18 1PY 0.00264 0.00007 -0.05052 -0.00202 0.00101 19 1PZ 0.01226 0.01696 -0.00203 -0.01505 0.00666 20 8 H 1S 0.01014 0.00499 -0.00097 -0.00292 -0.00153 21 9 H 1S 0.04484 0.04398 0.06669 -0.02622 0.00243 22 10 H 1S 0.00348 0.00802 0.00100 0.00666 0.02292 23 11 C 1S 0.19918 0.20403 -0.36136 -0.14439 0.00243 24 1PX 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0.01014 -0.00181 -0.00741 0.00462 -0.01142 17 1PX -0.00499 0.01015 0.01831 0.01265 0.00677 18 1PY -0.00097 -0.00054 -0.02202 0.00502 -0.01795 19 1PZ -0.00292 -0.00515 0.00480 -0.02456 -0.05535 20 8 H 1S 0.00441 0.03708 0.04661 0.01250 0.03481 21 9 H 1S -0.01149 -0.01880 -0.02015 0.00331 -0.00429 22 10 H 1S -0.00153 0.00113 0.00492 -0.03779 -0.10152 23 11 C 1S -0.01077 0.00014 -0.00307 0.00373 0.00259 24 1PX -0.00513 -0.00204 0.00738 -0.00883 0.00271 25 1PY -0.01094 -0.00616 0.01056 0.00684 -0.02782 26 1PZ -0.00138 0.00737 -0.00777 -0.00026 -0.00140 27 12 H 1S -0.01530 0.00027 0.00009 0.00384 0.01053 28 13 H 1S 0.00849 0.03573 -0.02684 -0.04313 0.01994 29 14 C 1S 0.03544 -0.02028 -0.00320 0.02852 0.02947 30 1PX -0.05780 0.01353 -0.01651 -0.00880 0.03441 31 1PY 0.00792 -0.01405 -0.01081 0.02868 0.06096 32 1PZ 0.00442 -0.00570 -0.00518 0.01158 0.02085 33 15 H 1S -0.00553 0.00628 0.00187 -0.00821 -0.01383 34 16 H 1S -0.00589 0.00354 -0.00110 -0.00624 -0.00641 11 12 13 14 15 11 5 H 1S 0.86557 12 6 C 1S -0.01880 1.11047 13 1PX 0.02015 0.04354 1.00391 14 1PY 0.00330 0.04576 0.03272 1.02295 15 1PZ -0.00429 -0.01435 -0.01149 -0.00459 1.01884 16 7 C 1S 0.04484 0.22991 0.20312 -0.35830 0.13321 17 1PX -0.04394 -0.24844 -0.11681 0.32204 -0.12535 18 1PY 0.06672 0.37790 0.31543 -0.41281 0.23323 19 1PZ -0.02622 -0.16561 -0.13469 0.24943 0.05278 20 8 H 1S -0.01149 -0.00724 0.00196 0.00106 -0.01395 21 9 H 1S -0.01336 0.57468 0.43744 0.61856 -0.24775 22 10 H 1S 0.00243 0.00336 -0.00173 0.01643 0.03729 23 11 C 1S 0.02591 -0.02028 0.00322 0.02851 0.02946 24 1PX -0.01894 -0.01353 -0.01649 0.00883 -0.03436 25 1PY 0.04538 -0.01404 0.01084 0.02867 0.06098 26 1PZ 0.01614 -0.00570 0.00518 0.01156 0.02084 27 12 H 1S 0.00305 0.00354 0.00110 -0.00624 -0.00641 28 13 H 1S -0.00913 0.00627 -0.00188 -0.00820 -0.01382 29 14 C 1S 0.00835 0.00013 0.00307 0.00373 0.00259 30 1PX -0.00372 0.00203 0.00738 0.00883 -0.00273 31 1PY 0.00451 -0.00616 -0.01056 0.00683 -0.02782 32 1PZ 0.00274 0.00737 0.00777 -0.00026 -0.00139 33 15 H 1S 0.00729 0.03573 0.02681 -0.04315 0.01995 34 16 H 1S 0.00265 0.00026 -0.00009 0.00385 0.01052 16 17 18 19 20 16 7 C 1S 1.08169 17 1PX 0.04106 1.07143 18 1PY -0.00490 0.00384 0.98621 19 1PZ 0.02502 -0.04291 -0.00279 1.11545 20 8 H 1S 0.51152 0.79755 0.02511 -0.27144 0.87131 21 9 H 1S -0.01888 0.01355 -0.02382 0.01790 -0.01609 22 10 H 1S 0.50143 -0.02132 0.00078 0.84195 0.01888 23 11 C 1S -0.00054 0.01077 -0.00220 -0.00862 0.03545 24 1PX -0.00423 0.02268 0.02053 0.00405 0.05782 25 1PY -0.00698 -0.00527 0.00907 -0.00309 0.00789 26 1PZ -0.00335 -0.00220 0.00410 -0.00143 0.00441 27 12 H 1S 0.01978 -0.01593 -0.03126 -0.00801 -0.00589 28 13 H 1S 0.01893 -0.01656 -0.03112 -0.01248 -0.00553 29 14 C 1S 0.19918 -0.20424 -0.36121 -0.14446 -0.01077 30 1PX 0.15651 -0.05098 -0.26640 -0.10278 0.00513 31 1PY 0.38529 -0.31308 -0.51630 -0.23133 -0.01094 32 1PZ 0.14135 -0.11278 -0.23043 -0.01712 -0.00139 33 15 H 1S -0.00896 0.00884 0.00103 0.00196 0.00847 34 16 H 1S 0.00069 -0.00157 0.00514 0.00737 -0.01529 21 22 23 24 25 21 9 H 1S 0.86557 22 10 H 1S 0.02895 0.85915 23 11 C 1S 0.00834 -0.00612 1.08719 24 1PX 0.00372 0.00552 -0.02006 0.99639 25 1PY 0.00451 -0.01069 -0.03534 0.02850 1.03162 26 1PZ 0.00274 -0.00308 -0.01238 0.01256 -0.03483 27 12 H 1S 0.00265 0.00222 0.50541 -0.25544 -0.12649 28 13 H 1S 0.00729 0.00427 0.50941 -0.26727 -0.62736 29 14 C 1S 0.02591 0.00244 0.20388 0.44197 0.03407 30 1PX 0.01896 -0.00126 -0.44195 -0.74197 -0.02765 31 1PY 0.04536 0.00141 0.03430 0.02808 0.09331 32 1PZ 0.01614 -0.00914 0.01657 0.01605 0.01108 33 15 H 1S -0.00913 -0.01781 -0.00770 -0.00789 -0.00522 34 16 H 1S 0.00306 0.05905 -0.00657 -0.00445 -0.00798 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S -0.79921 0.87183 28 13 H 1S 0.50099 0.01494 0.87780 29 14 C 1S 0.01647 -0.00658 -0.00769 1.08719 30 1PX -0.01586 0.00445 0.00789 0.02004 0.99635 31 1PY 0.01109 -0.00799 -0.00522 -0.03534 -0.02849 32 1PZ 0.06651 0.00297 -0.00928 -0.01240 -0.01256 33 15 H 1S -0.00928 0.03840 -0.02390 0.50942 0.26705 34 16 H 1S 0.00298 -0.02358 0.03843 0.50541 0.25520 31 32 33 34 31 1PY 1.03167 32 1PZ -0.03484 1.12818 33 15 H 1S -0.62765 0.50074 0.87780 34 16 H 1S -0.12637 -0.79930 0.01494 0.87182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07142 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11547 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87131 7 4 C 1S 0.00000 1.11047 8 1PX 0.00000 0.00000 1.00386 9 1PY 0.00000 0.00000 0.00000 1.02299 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01883 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86557 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00391 14 1PY 0.00000 0.00000 0.00000 1.02295 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08169 17 1PX 0.00000 1.07143 18 1PY 0.00000 0.00000 0.98621 19 1PZ 0.00000 0.00000 0.00000 1.11545 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86557 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99639 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03162 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S 0.00000 0.87183 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99635 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03167 32 1PZ 0.00000 1.12818 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07142 3 1PY 0.98622 4 1PZ 1.11547 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00386 9 1PY 1.02299 10 1PZ 1.01883 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00391 14 1PY 1.02295 15 1PZ 1.01884 16 7 C 1S 1.08169 17 1PX 1.07143 18 1PY 0.98621 19 1PZ 1.11545 20 8 H 1S 0.87131 21 9 H 1S 0.86557 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99639 25 1PY 1.03162 26 1PZ 1.12819 27 12 H 1S 0.87183 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99635 31 1PY 1.03167 32 1PZ 1.12818 33 15 H 1S 0.87780 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156160 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871827 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871823 Mulliken charges: 1 1 C -0.254795 2 H 0.140847 3 H 0.128691 4 C -0.156156 5 H 0.134427 6 C -0.156160 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140848 11 C -0.243393 12 H 0.128173 13 H 0.122204 14 C -0.243391 15 H 0.122203 16 H 0.128177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021728 6 C -0.021732 7 C 0.014745 11 C 0.006984 14 C 0.006989 APT charges: 1 1 C -0.271755 2 H 0.129667 3 H 0.129019 4 C -0.143330 5 H 0.146463 6 C -0.143343 7 C -0.271748 8 H 0.129018 9 H 0.146465 10 H 0.129669 11 C -0.218683 12 H 0.116735 13 H 0.111870 14 C -0.218682 15 H 0.111873 16 H 0.116736 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013069 4 C 0.003133 6 C 0.003122 7 C -0.013061 11 C 0.009922 14 C 0.009926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656735869D+02 E-N=-2.509985809231D+02 KE=-2.116451017836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451017836D+01 Exact polarizability: 57.668 -0.006 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.005 25.545 0.000 -2.189 20.649 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 --- -43.2551 -2.4204 -0.8110 -0.0043 0.2584 0.6818 Low frequencies --- 3.2304 170.1317 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6170414 2.1082853 5.5104652 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 -- -43.2543 170.1317 366.9303 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 3 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 4 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 6 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 8 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 9 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 10 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 12 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 13 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 15 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 16 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 3 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 8 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 9 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 10 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 12 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 13 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 15 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 16 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6215 776.8240 910.6712 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 2 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 3 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 5 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 7 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 8 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 9 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 10 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 11 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 12 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 13 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 14 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 15 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 16 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 10 11 12 A A A Frequencies -- 913.0246 939.2883 987.4063 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 2 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 3 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 5 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 7 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 8 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 9 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 10 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 11 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 12 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 13 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 14 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 15 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 16 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 13 14 15 A A A Frequencies -- 989.4736 1048.8267 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 3 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 6 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 8 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 9 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 11 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 12 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 13 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 14 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 15 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 16 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 16 17 18 A A A Frequencies -- 1117.7039 1143.1411 1157.8391 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 2 1 0.06 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 3 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 0.01 0.18 -0.01 4 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 5 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 6 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 7 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 8 1 0.00 -0.31 0.01 -0.01 0.50 -0.01 0.01 -0.18 0.01 9 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 10 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 11 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 12 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 14 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 15 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.38 -0.11 -0.01 16 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2744 1173.3466 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 1 0.10 0.05 -0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 3 1 0.00 0.27 0.02 0.01 0.03 -0.04 0.01 0.24 0.00 4 6 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 5 1 -0.03 -0.06 -0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 6 6 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 6 -0.02 -0.02 -0.06 0.02 0.04 0.02 0.01 -0.08 0.01 8 1 0.00 0.27 0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 9 1 0.03 -0.06 -0.04 -0.47 0.32 -0.06 -0.29 0.21 -0.05 10 1 -0.10 0.05 -0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 11 6 -0.03 0.02 0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 12 1 -0.26 0.24 0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 13 1 0.42 -0.29 -0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 14 6 0.03 0.02 0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 15 1 -0.42 -0.29 -0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 16 1 0.26 0.24 0.08 0.00 0.02 0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6959 1258.4825 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.06 0.11 0.01 -0.04 0.03 0.03 2 1 0.00 -0.30 -0.02 0.18 0.11 0.00 0.41 -0.07 0.02 3 1 -0.03 -0.20 0.03 -0.01 0.25 -0.07 0.10 -0.11 -0.40 4 6 -0.01 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.02 0.01 5 1 -0.08 -0.04 0.03 -0.45 -0.31 0.14 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 7 6 0.00 0.02 -0.03 0.06 0.11 0.01 -0.04 -0.03 -0.03 8 1 0.03 -0.20 0.03 0.01 0.25 -0.07 0.10 0.11 0.40 9 1 0.08 -0.04 0.03 0.45 -0.31 0.14 0.02 0.00 0.00 10 1 0.00 -0.30 -0.02 -0.18 0.11 0.00 0.41 0.07 -0.02 11 6 0.00 -0.01 0.02 0.19 -0.08 -0.03 -0.01 -0.04 -0.01 12 1 -0.39 0.34 0.08 -0.01 -0.01 0.02 0.06 0.25 -0.08 13 1 -0.22 0.15 0.11 0.02 -0.03 -0.05 0.07 0.12 0.23 14 6 0.00 -0.01 0.02 -0.19 -0.08 -0.03 -0.01 0.04 0.01 15 1 0.22 0.15 0.11 -0.02 -0.03 -0.05 0.07 -0.12 -0.23 16 1 0.39 0.34 0.08 0.01 -0.01 0.02 0.06 -0.25 0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1606 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.04 -0.01 0.03 0.00 0.01 0.01 2 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 3 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 0.01 0.01 8 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 11 6 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 12 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 0.29 0.36 -0.19 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 14 6 0.03 -0.05 -0.01 0.04 0.02 0.01 0.02 -0.05 -0.02 15 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 16 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 -0.29 0.36 -0.19 28 29 30 A A A Frequencies -- 1300.5482 1322.9227 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3788 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 3 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 4 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 8 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 9 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 10 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 11 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 12 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 13 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 14 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 15 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 16 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4528 1786.2606 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 2 1 -0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 3 1 0.03 -0.18 -0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 4 6 -0.06 -0.10 0.04 0.59 0.06 -0.03 0.00 0.00 0.00 5 1 0.27 0.14 -0.05 0.12 -0.24 0.09 -0.01 0.02 -0.01 6 6 -0.06 0.10 -0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 6 0.06 -0.09 0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 8 1 0.03 0.18 0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 9 1 0.27 -0.14 0.05 -0.12 -0.24 0.09 -0.01 -0.01 0.01 10 1 -0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 11 6 -0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 0.32 -0.18 -0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 13 1 0.35 -0.23 -0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 14 6 -0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 15 1 0.35 0.23 0.10 0.02 0.01 0.01 0.15 -0.33 0.22 16 1 0.32 0.17 0.07 0.01 0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1255 94.2644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 2 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 3 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 8 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 9 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 13 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 16 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.9557 2741.0031 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6559 43.8245 35.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 3 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 -0.12 0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 8 1 -0.11 -0.01 0.03 0.51 0.01 -0.16 0.12 0.00 -0.04 9 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 10 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 11 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 12 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 13 1 -0.16 -0.38 0.29 -0.02 -0.05 0.04 0.15 0.35 -0.27 14 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 15 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4812 2755.2096 2768.3261 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2208 73.0371 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 2 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 3 1 0.49 -0.02 0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 5 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 6 6 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 7 6 0.04 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 8 1 -0.50 -0.01 0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 9 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 10 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.05 0.13 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 16 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58144 392.26212 699.44790 X 0.00400 0.99999 0.00000 Y 0.99999 -0.00400 -0.00316 Z 0.00316 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631272D-49 -49.199784 -113.286688 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184075D-61 -61.735004 -142.150101 Vib (Bot) 1 0.118448D+01 0.073527 0.169303 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509645 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017426 0.000095264 -0.000000710 2 1 -0.000019099 0.000004934 0.000014322 3 1 0.000002447 -0.000051300 -0.000024246 4 6 0.000050510 0.000060906 0.000013279 5 1 -0.000024785 -0.000017095 -0.000001880 6 6 0.000050534 -0.000060877 0.000013120 7 6 0.000017392 -0.000095276 -0.000000432 8 1 0.000002448 0.000051374 -0.000024199 9 1 -0.000024781 0.000017054 -0.000001893 10 1 -0.000019081 -0.000004967 0.000014247 11 6 -0.000037886 0.000025005 0.000008115 12 1 0.000002434 -0.000003580 -0.000015754 13 1 0.000008926 0.000004326 0.000006985 14 6 -0.000037763 -0.000024978 0.000007913 15 1 0.000008983 -0.000004329 0.000006876 16 1 0.000002295 0.000003538 -0.000015744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095276 RMS 0.000031009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067869 RMS 0.000016198 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D40 D39 D43 D38 D37 1 0.24197 0.23750 0.23750 0.23504 0.23504 D42 D41 D36 D35 D7 1 0.23303 0.23057 0.23057 0.22811 -0.16986 Angle between quadratic step and forces= 68.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016534 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R7 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R11 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R12 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R16 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 A1 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A2 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A3 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A4 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A5 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91276 A6 1.95129 0.00001 0.00000 0.00009 0.00009 1.95138 A7 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A8 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09100 A9 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A10 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09096 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A12 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A13 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93873 A14 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89636 A15 1.95122 0.00001 0.00000 0.00002 0.00002 1.95125 A16 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A17 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A18 1.91130 0.00001 0.00000 0.00020 0.00020 1.91151 A19 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A20 1.90170 0.00001 0.00000 0.00006 0.00006 1.90176 A21 2.00241 -0.00001 0.00000 -0.00002 -0.00002 2.00239 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A23 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A24 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A25 2.00238 -0.00001 0.00000 -0.00004 -0.00004 2.00234 A26 1.90172 0.00001 0.00000 0.00007 0.00007 1.90179 A27 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A28 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A29 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 D1 -1.75167 0.00001 0.00000 0.00047 0.00047 -1.75120 D2 1.38628 0.00000 0.00000 0.00018 0.00018 1.38647 D3 0.27718 0.00000 0.00000 0.00040 0.00040 0.27757 D4 -2.86806 0.00000 0.00000 0.00011 0.00011 -2.86795 D5 2.42005 0.00000 0.00000 0.00030 0.00030 2.42035 D6 -0.72519 -0.00001 0.00000 0.00001 0.00001 -0.72518 D7 2.74146 0.00001 0.00000 -0.00015 -0.00015 2.74131 D8 0.73590 0.00000 0.00000 -0.00018 -0.00018 0.73572 D9 -1.41679 0.00001 0.00000 -0.00015 -0.00015 -1.41694 D10 0.71867 0.00000 0.00000 -0.00025 -0.00025 0.71842 D11 -1.28689 -0.00001 0.00000 -0.00029 -0.00029 -1.28717 D12 2.84360 0.00000 0.00000 -0.00025 -0.00025 2.84335 D13 -1.43887 0.00000 0.00000 -0.00019 -0.00019 -1.43906 D14 2.83875 0.00000 0.00000 -0.00022 -0.00022 2.83854 D15 0.68606 0.00001 0.00000 -0.00018 -0.00018 0.68588 D16 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D17 -3.13770 0.00001 0.00000 0.00031 0.00031 -3.13739 D18 3.13775 -0.00001 0.00000 -0.00027 -0.00027 3.13748 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.86812 0.00000 0.00000 -0.00005 -0.00005 2.86807 D21 -1.38620 0.00000 0.00000 -0.00010 -0.00010 -1.38629 D22 0.72527 0.00001 0.00000 0.00007 0.00007 0.72534 D23 -0.27708 0.00000 0.00000 -0.00030 -0.00030 -0.27739 D24 1.75179 -0.00001 0.00000 -0.00035 -0.00035 1.75144 D25 -2.41993 0.00000 0.00000 -0.00018 -0.00018 -2.42011 D26 -0.68650 -0.00001 0.00000 -0.00026 -0.00026 -0.68676 D27 -2.83919 0.00000 0.00000 -0.00022 -0.00022 -2.83941 D28 1.43842 0.00000 0.00000 -0.00026 -0.00026 1.43816 D29 -2.84402 0.00000 0.00000 -0.00017 -0.00017 -2.84419 D30 1.28647 0.00001 0.00000 -0.00013 -0.00013 1.28634 D31 -0.71910 0.00000 0.00000 -0.00017 -0.00017 -0.71927 D32 1.41635 -0.00001 0.00000 -0.00029 -0.00029 1.41606 D33 -0.73634 0.00000 0.00000 -0.00025 -0.00025 -0.73659 D34 -2.74191 -0.00001 0.00000 -0.00029 -0.00029 -2.74221 D35 0.00030 0.00000 0.00000 0.00030 0.00030 0.00060 D36 2.14658 0.00000 0.00000 0.00033 0.00033 2.14691 D37 -2.12304 0.00000 0.00000 0.00031 0.00031 -2.12273 D38 2.12366 0.00000 0.00000 0.00031 0.00031 2.12397 D39 -2.01325 0.00000 0.00000 0.00033 0.00033 -2.01291 D40 0.00032 0.00000 0.00000 0.00032 0.00032 0.00064 D41 -2.14597 0.00000 0.00000 0.00028 0.00028 -2.14569 D42 0.00031 0.00000 0.00000 0.00031 0.00031 0.00062 D43 2.01388 0.00000 0.00000 0.00029 0.00029 2.01417 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-4.878642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0107 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6606 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5088 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0822 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5984 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.8007 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8865 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8073 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3059 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.8064 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.3062 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8871 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.0829 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.662 -DE/DX = 0.0 ! ! A15 A(6,7,14) 111.7969 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0111 -DE/DX = 0.0 ! ! A17 A(8,7,14) 109.5991 -DE/DX = 0.0 ! ! A18 A(10,7,14) 109.5097 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5182 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9594 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7296 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6832 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(7,14,11) 114.7282 -DE/DX = 0.0 ! ! A26 A(7,14,15) 108.9604 -DE/DX = 0.0 ! ! A27 A(7,14,16) 108.5178 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6838 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9344 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3632 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4281 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.881 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3277 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 138.6585 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -41.5502 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 157.0742 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 42.164 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -81.1764 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 41.177 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -73.7332 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 162.9264 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -82.4412 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 162.6486 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 39.3083 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.0023 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.7772 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.7797 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0001 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 164.3309 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -79.4231 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 41.5548 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -15.8756 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 100.3703 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) -138.6518 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -39.3335 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) -162.6739 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) 82.4153 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) -162.9504 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) 73.7093 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) -41.2016 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 81.151 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) -42.1893 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -157.1001 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) 0.0174 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.99 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.6411 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 121.6769 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3505 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0184 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) -122.9549 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0178 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:35:34 2017.