Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14204. 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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cycloh exadiene\cyclohexadiene_optfreq_min_pm6_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------------------- cyclohexadiene_optfreq_min_pm6_MOs ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27168 -0.72719 0.08038 C -1.27076 0.72867 -0.08036 C -0.1201 1.41909 -0.04876 C -0.12183 -1.41894 0.04879 H -2.23634 -1.20689 0.22616 H -2.23485 1.20955 -0.22628 H -0.0862 2.49978 -0.1594 H -0.08913 -2.49967 0.15933 C 1.20167 -0.74855 -0.18456 H 2.00067 -1.26747 0.37977 H 1.46162 -0.86706 -1.25928 C 1.20256 0.74714 0.18454 H 2.00224 1.26507 -0.37977 H 1.46279 0.86537 1.25926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,4) 1.3423 estimate D2E/DX2 ! ! R3 R(1,5) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(3,7) 1.0869 estimate D2E/DX2 ! ! R7 R(3,12) 1.5018 estimate D2E/DX2 ! ! R8 R(4,8) 1.0869 estimate D2E/DX2 ! ! R9 R(4,9) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1073 estimate D2E/DX2 ! ! R11 R(9,11) 1.112 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1073 estimate D2E/DX2 ! ! R14 R(12,14) 1.1121 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6064 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9905 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.403 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6109 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9889 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.4001 estimate D2E/DX2 ! ! A7 A(2,3,7) 122.3965 estimate D2E/DX2 ! ! A8 A(2,3,12) 121.905 estimate D2E/DX2 ! ! A9 A(7,3,12) 115.6733 estimate D2E/DX2 ! ! A10 A(1,4,8) 122.4004 estimate D2E/DX2 ! ! A11 A(1,4,9) 121.9061 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.6681 estimate D2E/DX2 ! ! A13 A(4,9,10) 110.3348 estimate D2E/DX2 ! ! A14 A(4,9,11) 107.9746 estimate D2E/DX2 ! ! A15 A(4,9,12) 113.3695 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.8979 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4181 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5649 estimate D2E/DX2 ! ! A19 A(3,12,9) 113.3704 estimate D2E/DX2 ! ! A20 A(3,12,13) 110.3396 estimate D2E/DX2 ! ! A21 A(3,12,14) 107.9786 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.4158 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5658 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.889 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -10.6529 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 169.2047 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 169.2123 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -10.93 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.6511 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -1.5636 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.4911 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 178.5786 estimate D2E/DX2 ! ! D9 D(1,2,3,7) -179.6563 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -1.5609 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.494 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 178.5893 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 23.4048 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 146.5252 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -98.1809 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -158.3795 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -35.2591 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 80.0348 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 146.5259 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -98.1745 estimate D2E/DX2 ! ! D21 D(1,4,9,12) 23.4068 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -35.2656 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 80.034 estimate D2E/DX2 ! ! D24 D(8,4,9,12) -158.3847 estimate D2E/DX2 ! ! D25 D(4,9,12,3) -32.6352 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -156.2627 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 88.0575 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -156.2575 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 80.1151 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -35.5647 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 88.0513 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -35.5761 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -151.2559 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271675 -0.727186 0.080381 2 6 0 -1.270764 0.728672 -0.080356 3 6 0 -0.120095 1.419089 -0.048761 4 6 0 -0.121827 -1.418943 0.048791 5 1 0 -2.236338 -1.206891 0.226161 6 1 0 -2.234846 1.209550 -0.226281 7 1 0 -0.086201 2.499776 -0.159400 8 1 0 -0.089134 -2.499667 0.159333 9 6 0 1.201670 -0.748552 -0.184561 10 1 0 2.000667 -1.267471 0.379772 11 1 0 1.461622 -0.867058 -1.259281 12 6 0 1.202558 0.747141 0.184541 13 1 0 2.002238 1.265069 -0.379770 14 1 0 1.462794 0.865366 1.259255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439121 1.342279 0.000000 4 C 1.342265 2.439054 2.839709 0.000000 5 H 1.087172 2.184649 3.383761 2.132506 0.000000 6 H 2.184648 1.087194 2.132508 3.383709 2.458433 7 H 3.446176 2.132193 1.086864 3.924407 4.302456 8 H 2.132211 3.446139 3.924399 1.086855 2.507234 9 C 2.487586 2.882010 2.542474 1.501839 3.492659 10 H 3.330130 3.859866 3.449475 2.153479 4.240221 11 H 3.047158 3.376707 3.032104 2.126721 3.999617 12 C 2.882068 2.487536 1.501784 2.542507 3.955500 13 H 3.859964 3.330152 2.153506 3.449527 4.944013 14 H 3.376875 3.047225 2.126747 3.032213 4.364070 6 7 8 9 10 6 H 0.000000 7 H 2.507156 0.000000 8 H 4.302449 5.009594 0.000000 9 C 3.955445 3.494407 2.202463 0.000000 10 H 4.943936 4.340262 2.436015 1.107314 0.000000 11 H 4.363859 3.865367 2.661338 1.112044 1.771269 12 C 3.492613 2.202481 3.494405 1.540563 2.175719 13 H 4.240227 2.436112 4.340243 2.175703 2.643987 14 H 3.999728 2.661440 3.865457 2.181174 2.368922 11 12 13 14 11 H 0.000000 12 C 2.181141 0.000000 13 H 2.368918 1.107332 0.000000 14 H 3.056848 1.112075 1.771204 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271673 -0.727189 -0.080381 2 6 0 1.270766 0.728669 0.080356 3 6 0 0.120098 1.419089 0.048761 4 6 0 0.121824 -1.418943 -0.048791 5 1 0 2.236335 -1.206896 -0.226161 6 1 0 2.234849 1.209545 0.226281 7 1 0 0.086207 2.499776 0.159400 8 1 0 0.089129 -2.499667 -0.159333 9 6 0 -1.201672 -0.748549 0.184561 10 1 0 -2.000670 -1.267467 -0.379772 11 1 0 -1.461624 -0.867055 1.259281 12 6 0 -1.202556 0.747144 -0.184541 13 1 0 -2.002235 1.265073 0.379770 14 1 0 -1.462792 0.865369 -1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833225 5.0088524 2.6463140 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.403114581895 -1.374187756241 -0.151898119236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.401399187521 1.376985155969 0.151850790186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.226952822628 2.681689061184 0.092144893017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.230213847094 -2.681414182481 -0.092201670698 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 17 - 17 4.226061437268 -2.280702903291 -0.427382394888 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 H6 Shell 6 S 6 bf 18 - 18 4.223252167263 2.285708809273 0.427609076127 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 H7 Shell 7 S 6 bf 19 - 19 0.162907007370 4.723891669637 0.301222302634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.168428468186 -4.723686429694 -0.301095776879 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 C9 Shell 9 SP 6 bf 21 - 24 -2.270830190435 -1.414553203182 0.348769701863 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 H10 Shell 10 S 6 bf 25 - 25 -3.780717892127 -2.395164625240 -0.717665115887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.762068778422 -1.638495990858 2.379696171398 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 C12 Shell 12 SP 6 bf 27 - 30 -2.272501952939 1.411896949433 -0.348731993237 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 H13 Shell 13 S 6 bf 31 - 31 -3.783675960367 2.390642401959 0.717661250538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.764276223750 1.635310920120 -2.379647124415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116464697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461656422E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95092 -0.94716 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46495 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14676 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95092 -0.94716 -0.79634 -0.75834 1 1 C 1S 0.34932 0.41121 -0.26833 0.28005 -0.21037 2 1PX -0.12161 0.01909 0.11010 0.00459 -0.23626 3 1PY 0.04461 0.07106 0.18281 -0.17509 -0.24220 4 1PZ 0.01267 0.00810 0.00243 -0.02983 -0.01010 5 2 C 1S 0.34932 0.41068 0.26912 -0.28005 -0.21039 6 1PX -0.12155 0.01940 -0.11028 -0.00436 -0.23654 7 1PY -0.04476 -0.07139 0.18256 -0.17510 0.24190 8 1PZ -0.01266 -0.00810 0.00241 -0.02983 0.01009 9 3 C 1S 0.36470 0.07029 0.47023 -0.02810 0.36306 10 1PX 0.00573 0.23046 0.03400 -0.31092 -0.01536 11 1PY -0.12125 -0.02910 -0.00388 0.01201 0.14836 12 1PZ -0.01139 0.01590 -0.00723 -0.04993 0.01074 13 4 C 1S 0.36470 0.07120 -0.47008 0.02808 0.36308 14 1PX 0.00560 0.23049 -0.03355 0.31089 -0.01517 15 1PY 0.12125 0.02939 -0.00386 0.01238 -0.14839 16 1PZ 0.01140 -0.01589 -0.00727 -0.04993 -0.01074 17 5 H 1S 0.10393 0.18180 -0.11448 0.17473 -0.15800 18 6 H 1S 0.10393 0.18157 0.11483 -0.17472 -0.15801 19 7 H 1S 0.11484 0.01512 0.21443 -0.00147 0.25549 20 8 H 1S 0.11484 0.01552 -0.21440 0.00144 0.25551 21 9 C 1S 0.37222 -0.39211 -0.23019 -0.36235 -0.14255 22 1PX 0.08396 0.07821 -0.08285 0.03378 0.18528 23 1PY 0.05430 -0.07267 0.14023 0.19055 -0.16065 24 1PZ -0.02385 0.01452 0.00013 -0.05618 -0.00516 25 10 H 1S 0.13630 -0.19293 -0.10743 -0.21090 -0.09708 26 11 H 1S 0.14656 -0.17421 -0.10023 -0.20733 -0.08264 27 12 C 1S 0.37223 -0.39254 0.22943 0.36237 -0.14252 28 1PX 0.08403 0.07797 0.08286 -0.03404 0.18510 29 1PY -0.05420 0.07250 0.14048 0.19050 0.16089 30 1PZ 0.02385 -0.01452 0.00010 -0.05618 0.00515 31 13 H 1S 0.13630 -0.19313 0.10704 0.21091 -0.09707 32 14 H 1S 0.14655 -0.17440 0.09988 0.20734 -0.08263 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51212 1 1 C 1S 0.04094 0.20921 -0.11561 -0.00195 0.03965 2 1PX 0.32164 0.14092 -0.16126 -0.22044 -0.29790 3 1PY -0.18825 -0.10368 0.03906 -0.33102 0.01677 4 1PZ -0.03523 0.02570 0.15471 -0.04163 0.04526 5 2 C 1S 0.04092 -0.20923 0.11561 -0.00197 -0.03963 6 1PX 0.32139 -0.14078 0.16122 -0.22076 0.29781 7 1PY 0.18863 -0.10383 0.03925 0.33076 0.01684 8 1PZ 0.03526 0.02569 0.15472 0.04162 0.04524 9 3 C 1S 0.03062 0.20396 -0.12601 -0.02745 -0.06119 10 1PX 0.01810 -0.12294 -0.03422 0.40128 -0.02364 11 1PY 0.34724 0.17808 -0.07054 -0.04352 0.46610 12 1PZ 0.03089 0.10276 0.16518 0.07988 0.03255 13 4 C 1S 0.03060 -0.20396 0.12600 -0.02743 0.06120 14 1PX 0.01849 0.12273 0.03431 0.40122 0.02299 15 1PY -0.34721 0.17824 -0.07052 0.04415 0.46609 16 1PZ -0.03087 0.10275 0.16519 -0.07987 0.03255 17 5 H 1S 0.26172 0.21547 -0.18708 -0.03746 -0.18078 18 6 H 1S 0.26170 -0.21547 0.18709 -0.03741 0.18065 19 7 H 1S 0.24144 0.23258 -0.10340 -0.05350 0.31625 20 8 H 1S 0.24142 -0.23259 0.10341 -0.05363 -0.31620 21 9 C 1S 0.01648 0.15888 -0.09261 0.00267 0.04645 22 1PX -0.23727 -0.13181 0.17381 -0.28024 0.16777 23 1PY -0.14487 0.01433 0.13006 0.28172 -0.01804 24 1PZ 0.01269 0.31011 0.38958 -0.05203 -0.11703 25 10 H 1S 0.16299 0.02862 -0.31712 0.07126 -0.01688 26 11 H 1S 0.06592 0.29264 0.17934 -0.00791 -0.08664 27 12 C 1S 0.01647 -0.15887 0.09260 0.00264 -0.04649 28 1PX -0.23745 0.13186 -0.17397 -0.27998 -0.16781 29 1PY 0.14458 0.01448 0.12982 -0.28207 -0.01797 30 1PZ -0.01269 0.31009 0.38954 0.05200 -0.11705 31 13 H 1S 0.16299 -0.02866 0.31708 0.07128 0.01699 32 14 H 1S 0.06593 -0.29263 -0.17930 -0.00788 0.08668 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46495 -0.42932 -0.41362 -0.41196 1 1 C 1S -0.06572 0.00486 0.03304 0.01167 0.01110 2 1PX 0.23790 0.01000 0.29557 -0.02769 0.07481 3 1PY -0.27261 0.14411 0.01473 0.32700 -0.06581 4 1PZ -0.05056 -0.08855 -0.02168 0.06056 0.54136 5 2 C 1S -0.06574 0.00487 -0.03304 0.01171 -0.01108 6 1PX 0.23774 0.01019 -0.29560 -0.02697 -0.07488 7 1PY 0.27291 -0.14411 0.01422 -0.32683 -0.06697 8 1PZ 0.05064 0.08859 -0.02173 -0.06231 0.54112 9 3 C 1S 0.01140 0.02645 -0.02614 -0.00308 0.02370 10 1PX -0.09270 -0.09900 0.36440 0.05642 -0.03198 11 1PY -0.03120 0.03981 0.08615 0.31003 -0.05707 12 1PZ 0.00201 0.22106 0.07289 -0.00353 0.37217 13 4 C 1S 0.01145 0.02645 0.02615 -0.00303 -0.02372 14 1PX -0.09273 -0.09890 -0.36452 0.05682 0.03226 15 1PY 0.03133 -0.03997 0.08562 -0.30982 -0.05800 16 1PZ -0.00198 -0.22101 0.07288 0.00231 0.37225 17 5 H 1S 0.22435 -0.03003 0.24242 -0.14815 0.02732 18 6 H 1S 0.22446 -0.03000 -0.24249 -0.14800 -0.02781 19 7 H 1S -0.01811 0.07111 0.05375 0.27224 -0.00034 20 8 H 1S -0.01827 0.07113 -0.05363 0.27226 0.00121 21 9 C 1S 0.08632 0.00596 0.01227 -0.00233 -0.01454 22 1PX 0.30824 -0.02560 0.38988 -0.05565 -0.04395 23 1PY 0.36775 0.09139 -0.02952 0.38129 -0.04349 24 1PZ -0.04549 -0.48273 -0.01730 0.11165 -0.15223 25 10 H 1S -0.23855 0.17600 -0.20895 -0.16674 0.10585 26 11 H 1S -0.07156 -0.36234 -0.07753 0.06763 -0.11884 27 12 C 1S 0.08631 0.00597 -0.01228 -0.00237 0.01452 28 1PX 0.30858 -0.02543 -0.38983 -0.05516 0.04380 29 1PY -0.36740 -0.09141 -0.03013 -0.38120 -0.04464 30 1PZ 0.04536 0.48277 -0.01727 -0.11118 -0.15261 31 13 H 1S -0.23856 0.17598 0.20891 -0.16649 -0.10638 32 14 H 1S -0.07149 -0.36237 0.07751 0.06723 0.11907 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14676 0.15498 1 1 C 1S 0.00152 -0.00103 -0.00032 0.04303 0.01227 2 1PX -0.03035 -0.04213 0.05696 0.01170 0.11579 3 1PY 0.04741 0.04443 -0.05939 0.20461 0.01887 4 1PZ -0.41934 -0.41481 0.54852 0.00409 -0.02015 5 2 C 1S 0.00151 0.00104 -0.00030 -0.04304 0.01228 6 1PX -0.03034 0.04210 0.05693 -0.01203 0.11578 7 1PY -0.04746 0.04451 0.05948 0.20462 -0.01863 8 1PZ 0.41937 -0.41482 -0.54850 0.00409 0.02016 9 3 C 1S -0.01015 -0.00175 0.00825 -0.08853 -0.18853 10 1PX -0.04692 -0.06777 -0.02717 0.11899 0.39913 11 1PY -0.04309 -0.05686 -0.04891 0.16479 0.15536 12 1PZ 0.50395 0.54967 0.42511 0.07042 0.04842 13 4 C 1S -0.01014 0.00173 0.00828 0.08871 -0.18856 14 1PX -0.04698 0.06785 -0.02723 -0.11952 0.39939 15 1PY 0.04301 -0.05676 0.04887 0.16479 -0.15485 16 1PZ -0.50393 0.54966 -0.42513 0.07046 -0.04839 17 5 H 1S 0.01081 -0.01362 -0.01828 0.07501 -0.16274 18 6 H 1S 0.01080 0.01360 -0.01831 -0.07488 -0.16276 19 7 H 1S 0.00315 0.00764 -0.00704 -0.15726 0.00687 20 8 H 1S 0.00315 -0.00764 -0.00705 0.15724 0.00702 21 9 C 1S -0.01283 -0.02397 -0.00913 0.11210 0.13881 22 1PX 0.01438 -0.00083 0.00355 -0.12544 0.41404 23 1PY -0.04022 -0.04861 -0.01999 0.57421 -0.12498 24 1PZ 0.16650 -0.01308 0.00301 -0.07680 -0.07864 25 10 H 1S -0.08614 0.05961 -0.04042 0.08580 0.14299 26 11 H 1S 0.15995 -0.08548 0.07689 0.01983 0.07000 27 12 C 1S -0.01283 0.02398 -0.00912 -0.11221 0.13854 28 1PX 0.01432 0.00091 0.00354 0.12437 0.41375 29 1PY 0.04023 -0.04859 0.02000 0.57424 0.12610 30 1PZ -0.16653 -0.01308 -0.00299 -0.07685 0.07842 31 13 H 1S -0.08616 -0.05962 -0.04044 -0.08595 0.14290 32 14 H 1S 0.15998 0.08549 0.07691 -0.01988 0.06990 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21097 0.21259 1 1 C 1S 0.18615 0.15560 -0.06281 -0.16962 -0.04933 2 1PX -0.05161 0.11358 0.06024 0.31913 -0.29509 3 1PY 0.35333 0.42371 -0.02571 0.10229 0.00465 4 1PZ 0.05431 0.03667 0.01402 -0.01516 0.05764 5 2 C 1S -0.18617 -0.15560 0.06292 -0.16959 -0.04931 6 1PX 0.05131 -0.11414 -0.06034 0.31919 -0.29516 7 1PY 0.35336 0.42358 -0.02573 -0.10195 -0.00498 8 1PZ 0.05435 0.03665 0.01405 0.01517 -0.05766 9 3 C 1S -0.10622 0.13965 0.01503 0.23377 -0.28292 10 1PX 0.18763 -0.33446 -0.09109 0.13796 -0.07069 11 1PY 0.14820 0.02647 0.02005 -0.30094 -0.07465 12 1PZ 0.00218 -0.02527 -0.07180 0.00357 0.01946 13 4 C 1S 0.10616 -0.13959 -0.01508 0.23373 -0.28288 14 1PX -0.18755 0.33432 0.09100 0.13771 -0.07074 15 1PY 0.14794 0.02688 0.01995 0.30106 0.07461 16 1PZ 0.00216 -0.02528 -0.07175 -0.00363 -0.01949 17 5 H 1S 0.08286 -0.04912 -0.01338 -0.10520 0.29918 18 6 H 1S -0.08298 0.04917 0.01338 -0.10515 0.29922 19 7 H 1S -0.06678 -0.17831 -0.02598 0.10729 0.27588 20 8 H 1S 0.06680 0.17829 0.02584 0.10728 0.27589 21 9 C 1S -0.25639 0.10142 0.04416 -0.14689 -0.05399 22 1PX -0.26853 0.26755 0.21422 0.00431 0.16331 23 1PY -0.24357 -0.10122 0.07826 0.12527 0.05870 24 1PZ 0.20670 -0.11168 0.38256 0.22041 0.18842 25 10 H 1S 0.00349 0.00057 0.37020 0.27534 0.26481 26 11 H 1S -0.12319 0.10253 -0.37264 -0.10189 -0.10940 27 12 C 1S 0.25646 -0.10146 -0.04409 -0.14699 -0.05396 28 1PX 0.26904 -0.26754 -0.21439 0.00424 0.16331 29 1PY -0.24319 -0.10157 0.07811 -0.12516 -0.05844 30 1PZ 0.20673 -0.11169 0.38295 -0.22013 -0.18824 31 13 H 1S -0.00339 -0.00061 -0.37056 0.27505 0.26462 32 14 H 1S 0.12324 -0.10256 0.37292 -0.10160 -0.10925 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23622 1 1 C 1S -0.37797 -0.15464 0.11216 -0.27850 0.00596 2 1PX 0.07952 0.01401 0.09921 -0.12266 0.15773 3 1PY 0.13409 0.08554 -0.10579 -0.07878 0.15212 4 1PZ 0.01050 -0.01381 -0.01880 0.00100 0.00742 5 2 C 1S 0.37813 -0.15437 0.11189 0.27863 -0.00592 6 1PX -0.07963 0.01400 0.09911 0.12284 -0.15791 7 1PY 0.13410 -0.08536 0.10590 -0.07850 0.15196 8 1PZ 0.01053 0.01382 0.01882 0.00105 0.00742 9 3 C 1S -0.30304 -0.04377 -0.20078 0.14035 -0.21800 10 1PX -0.20354 0.09280 0.01881 -0.11698 -0.13141 11 1PY 0.04718 -0.24797 -0.23508 0.25019 -0.15943 12 1PZ -0.01210 -0.06658 -0.01296 0.01612 -0.02865 13 4 C 1S 0.30305 -0.04344 -0.20084 -0.14053 0.21795 14 1PX 0.20343 0.09270 0.01838 0.11663 0.13158 15 1PY 0.04726 0.24804 0.23495 0.25054 -0.15928 16 1PZ -0.01214 0.06656 0.01293 0.01614 -0.02865 17 5 H 1S 0.28636 0.13051 -0.20190 0.26073 -0.06289 18 6 H 1S -0.28655 0.13032 -0.20171 -0.26093 0.06284 19 7 H 1S 0.18379 0.25528 0.34795 -0.30939 0.26572 20 8 H 1S -0.18394 0.25501 0.34787 0.30970 -0.26569 21 9 C 1S -0.18533 -0.14349 0.24010 0.19605 0.32662 22 1PX 0.03048 -0.02032 -0.12220 -0.10568 -0.17970 23 1PY -0.01205 -0.02732 -0.14499 -0.11487 0.01866 24 1PZ -0.03901 -0.35384 0.05738 0.02127 0.04391 25 10 H 1S 0.12786 -0.11050 -0.24819 -0.22100 -0.27162 26 11 H 1S 0.16665 0.38848 -0.22270 -0.17010 -0.26718 27 12 C 1S 0.18551 -0.14335 0.24024 -0.19601 -0.32651 28 1PX -0.03048 -0.02029 -0.12252 0.10579 0.17966 29 1PY -0.01208 0.02728 0.14492 -0.11471 0.01893 30 1PZ -0.03935 0.35367 -0.05737 0.02128 0.04384 31 13 H 1S -0.12780 -0.11047 -0.24839 0.22093 0.27155 32 14 H 1S -0.16706 0.38822 -0.22281 0.17007 0.26705 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06570 -0.30138 2 1PX -0.43911 -0.05579 3 1PY 0.14964 0.22884 4 1PZ 0.04781 0.03605 5 2 C 1S -0.06407 -0.30162 6 1PX 0.43916 -0.05308 7 1PY 0.15140 -0.22813 8 1PZ 0.04804 -0.03581 9 3 C 1S 0.13296 0.12295 10 1PX 0.07065 0.26168 11 1PY -0.30241 0.00984 12 1PZ -0.02419 0.03575 13 4 C 1S -0.13363 0.12217 14 1PX -0.07176 0.26133 15 1PY -0.30245 -0.01108 16 1PZ -0.02398 -0.03587 17 5 H 1S 0.33588 0.32173 18 6 H 1S -0.33756 0.31980 19 7 H 1S 0.15649 -0.08184 20 8 H 1S -0.15605 -0.08257 21 9 C 1S 0.09391 0.23948 22 1PX 0.11221 -0.07253 23 1PY 0.04894 -0.13437 24 1PZ -0.00121 0.04977 25 10 H 1S 0.02058 -0.19568 26 11 H 1S -0.03198 -0.19196 27 12 C 1S -0.09525 0.23891 28 1PX -0.11187 -0.07329 29 1PY 0.04805 0.13451 30 1PZ -0.00094 -0.04976 31 13 H 1S -0.01948 -0.19574 32 14 H 1S 0.03304 -0.19173 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.06273 1.04221 3 1PY -0.02535 -0.03097 0.99233 4 1PZ -0.00588 -0.00721 -0.00240 1.02859 5 2 C 1S 0.26152 -0.01175 0.47043 0.05185 1.10378 6 1PX -0.01117 0.08343 -0.00143 -0.00485 0.06270 7 1PY -0.47043 0.00235 -0.66744 -0.10332 0.02543 8 1PZ -0.05187 0.00496 -0.10332 0.25523 0.00588 9 3 C 1S 0.00145 0.00693 -0.00457 0.00218 0.32143 10 1PX -0.00211 0.00875 -0.01904 -0.00817 0.42654 11 1PY 0.01014 0.00911 0.01603 0.00567 -0.27184 12 1PZ 0.00254 0.01095 0.00031 -0.00942 0.00974 13 4 C 1S 0.32144 -0.44493 -0.25176 0.00876 0.00145 14 1PX 0.42622 -0.40215 -0.33535 0.09369 -0.00209 15 1PY 0.27233 -0.33593 -0.06120 -0.08009 -0.01014 16 1PZ -0.00976 0.09516 -0.07976 0.93349 -0.00253 17 5 H 1S 0.57198 0.70745 -0.35379 -0.10602 -0.01845 18 6 H 1S -0.01845 0.00237 -0.02390 0.00362 0.57197 19 7 H 1S 0.04852 -0.00224 0.07672 0.01202 -0.01902 20 8 H 1S -0.01902 0.01910 0.00718 -0.00103 0.04853 21 9 C 1S 0.00014 0.01143 -0.00315 -0.00679 -0.02508 22 1PX -0.00919 0.02709 0.01494 -0.01045 -0.02167 23 1PY -0.00282 -0.01783 0.00774 -0.00041 -0.00861 24 1PZ -0.00258 -0.00971 0.00803 -0.06769 0.00872 25 10 H 1S 0.03141 -0.02960 -0.02998 0.06742 0.00739 26 11 H 1S 0.01126 -0.02344 0.00248 -0.10671 0.00326 27 12 C 1S -0.02508 0.01516 -0.01625 0.01728 0.00014 28 1PX -0.02167 0.00156 -0.02822 -0.00118 -0.00919 29 1PY 0.00858 -0.01957 -0.01551 -0.03514 0.00281 30 1PZ -0.00871 0.00559 -0.00468 -0.00232 0.00258 31 13 H 1S 0.00739 -0.00416 0.00364 -0.00821 0.03141 32 14 H 1S 0.00326 -0.00082 0.00249 -0.00505 0.01126 6 7 8 9 10 6 1PX 1.04213 7 1PY 0.03103 0.99240 8 1PZ 0.00721 -0.00239 1.02859 9 3 C 1S -0.44522 0.25123 -0.00879 1.11354 10 1PX -0.40294 0.33494 -0.09360 -0.01200 0.97400 11 1PY 0.33555 -0.06041 -0.08023 0.06106 -0.00708 12 1PZ -0.09512 -0.07992 0.93347 0.00690 0.00202 13 4 C 1S 0.00692 0.00457 -0.00218 -0.02368 0.00798 14 1PX 0.00874 0.01903 0.00816 0.00800 -0.01990 15 1PY -0.00912 0.01603 0.00568 -0.01734 0.00259 16 1PZ -0.01095 0.00029 -0.00942 0.00535 0.04134 17 5 H 1S 0.00234 0.02391 -0.00362 0.03724 0.04273 18 6 H 1S 0.70702 0.35465 0.10609 -0.01908 -0.01107 19 7 H 1S 0.01910 -0.00716 0.00104 0.57190 -0.02443 20 8 H 1S -0.00215 -0.07672 -0.01203 0.00971 -0.00353 21 9 C 1S 0.01515 0.01627 -0.01729 0.00131 -0.00096 22 1PX 0.00151 0.02825 0.00123 -0.00704 0.01102 23 1PY 0.01959 -0.01545 -0.03515 -0.00398 0.01419 24 1PZ -0.00558 -0.00469 -0.00232 -0.00649 0.00096 25 10 H 1S -0.00416 -0.00365 0.00821 0.03495 -0.04239 26 11 H 1S -0.00082 -0.00249 0.00505 0.00300 -0.00934 27 12 C 1S 0.01142 0.00316 0.00679 0.23054 -0.37050 28 1PX 0.02708 -0.01492 0.01045 0.43368 -0.53452 29 1PY 0.01786 0.00774 -0.00040 0.19640 -0.29348 30 1PZ 0.00970 0.00804 -0.06769 0.08567 -0.13147 31 13 H 1S -0.02963 0.02995 -0.06743 -0.00633 -0.00296 32 14 H 1S -0.02344 -0.00251 0.10672 0.00147 0.00434 11 12 13 14 15 11 1PY 1.05068 12 1PZ 0.00396 0.99192 13 4 C 1S 0.01735 -0.00535 1.11355 14 1PX -0.00262 -0.04137 -0.01193 0.97398 15 1PY 0.00855 0.02038 -0.06107 0.00699 1.05070 16 1PZ 0.02044 -0.25071 -0.00690 -0.00202 0.00396 17 5 H 1S -0.02848 0.02036 -0.01907 -0.01105 -0.01485 18 6 H 1S 0.01483 -0.00120 0.03724 0.04270 0.02853 19 7 H 1S 0.79457 0.08120 0.00971 -0.00354 0.00513 20 8 H 1S -0.00514 0.00416 0.57190 -0.02353 -0.79460 21 9 C 1S 0.00604 0.00306 0.23051 -0.37072 0.21317 22 1PX -0.00877 0.01312 0.43391 -0.53528 0.32529 23 1PY 0.01577 0.01472 -0.19586 0.29291 -0.06836 24 1PZ -0.00453 0.02138 -0.08569 0.13158 -0.07611 25 10 H 1S -0.02382 -0.02770 -0.00633 -0.00296 -0.00274 26 11 H 1S -0.00553 0.02855 0.00147 0.00434 -0.00590 27 12 C 1S -0.21361 -0.06809 0.00131 -0.00095 -0.00604 28 1PX -0.32581 -0.11336 -0.00705 0.01102 0.00876 29 1PY -0.06908 -0.04177 0.00397 -0.01419 0.01577 30 1PZ -0.07625 0.12750 0.00649 -0.00095 -0.00453 31 13 H 1S 0.00273 0.02994 0.03495 -0.04242 0.02377 32 14 H 1S 0.00591 -0.04353 0.00300 -0.00935 0.00552 16 17 18 19 20 16 1PZ 0.99192 17 5 H 1S 0.00121 0.85856 18 6 H 1S -0.02037 -0.01067 0.85856 19 7 H 1S -0.00416 -0.01297 -0.01486 0.86605 20 8 H 1S -0.08115 -0.01486 -0.01297 0.01146 0.86606 21 9 C 1S 0.06809 0.04464 0.00954 0.03095 -0.02163 22 1PX 0.11341 0.07569 0.00576 0.00188 -0.02835 23 1PY -0.04163 -0.03380 0.00297 0.05991 0.01001 24 1PZ 0.12747 -0.01459 -0.00205 -0.01301 0.01047 25 10 H 1S -0.02994 -0.00876 0.00615 -0.01048 -0.01092 26 11 H 1S 0.04354 -0.00185 0.00480 0.00134 0.01376 27 12 C 1S -0.00307 0.00954 0.04464 -0.02163 0.03095 28 1PX -0.01314 0.00576 0.07565 -0.02834 0.00195 29 1PY 0.01470 -0.00296 0.03389 -0.01005 -0.05990 30 1PZ 0.02139 0.00205 0.01459 -0.01047 0.01301 31 13 H 1S 0.02771 0.00615 -0.00877 -0.01092 -0.01048 32 14 H 1S -0.02856 0.00480 -0.00185 0.01376 0.00134 21 22 23 24 25 21 9 C 1S 1.08235 22 1PX -0.04215 1.03794 23 1PY -0.01954 0.03332 1.00233 24 1PZ 0.01424 0.01901 0.02136 1.13445 25 10 H 1S 0.51045 -0.59267 -0.38498 -0.45522 0.86505 26 11 H 1S 0.50000 -0.17988 -0.06997 0.81965 0.02223 27 12 C 1S 0.20053 0.02588 0.42690 -0.10612 -0.00992 28 1PX 0.02639 0.08718 0.02252 -0.00211 -0.00838 29 1PY -0.42687 -0.02158 -0.69731 0.19360 0.00796 30 1PZ 0.10611 0.00187 0.19359 0.01876 0.00167 31 13 H 1S -0.00992 -0.00837 -0.00796 -0.00167 0.01484 32 14 H 1S 0.00095 0.00278 -0.00220 0.01224 -0.02183 26 27 28 29 30 26 11 H 1S 0.85622 27 12 C 1S 0.00095 1.08235 28 1PX 0.00278 -0.04217 1.03801 29 1PY 0.00220 0.01949 -0.03328 1.00225 30 1PZ -0.01223 -0.01424 -0.01904 0.02134 1.13447 31 13 H 1S -0.02183 0.51043 -0.59314 0.38426 0.45524 32 14 H 1S 0.06238 0.49998 -0.18002 0.06976 -0.81965 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.02226 0.85622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.00000 1.04221 3 1PY 0.00000 0.00000 0.99233 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10378 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04213 7 1PY 0.00000 0.99240 8 1PZ 0.00000 0.00000 1.02859 9 3 C 1S 0.00000 0.00000 0.00000 1.11354 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97400 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05068 12 1PZ 0.00000 0.99192 13 4 C 1S 0.00000 0.00000 1.11355 14 1PX 0.00000 0.00000 0.00000 0.97398 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05070 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99192 17 5 H 1S 0.00000 0.85856 18 6 H 1S 0.00000 0.00000 0.85856 19 7 H 1S 0.00000 0.00000 0.00000 0.86605 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08235 22 1PX 0.00000 1.03794 23 1PY 0.00000 0.00000 1.00233 24 1PZ 0.00000 0.00000 0.00000 1.13445 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86505 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85622 27 12 C 1S 0.00000 1.08235 28 1PX 0.00000 0.00000 1.03801 29 1PY 0.00000 0.00000 0.00000 1.00225 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13447 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.00000 0.85622 Gross orbital populations: 1 1 1 C 1S 1.10377 2 1PX 1.04221 3 1PY 0.99233 4 1PZ 1.02859 5 2 C 1S 1.10378 6 1PX 1.04213 7 1PY 0.99240 8 1PZ 1.02859 9 3 C 1S 1.11354 10 1PX 0.97400 11 1PY 1.05068 12 1PZ 0.99192 13 4 C 1S 1.11355 14 1PX 0.97398 15 1PY 1.05070 16 1PZ 0.99192 17 5 H 1S 0.85856 18 6 H 1S 0.85856 19 7 H 1S 0.86605 20 8 H 1S 0.86606 21 9 C 1S 1.08235 22 1PX 1.03794 23 1PY 1.00233 24 1PZ 1.13445 25 10 H 1S 0.86505 26 11 H 1S 0.85622 27 12 C 1S 1.08235 28 1PX 1.03801 29 1PY 1.00225 30 1PZ 1.13447 31 13 H 1S 0.86504 32 14 H 1S 0.85622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858560 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257082 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.865045 0.000000 14 H 0.000000 0.856218 Mulliken charges: 1 1 C -0.166899 2 C -0.166903 3 C -0.130145 4 C -0.130150 5 H 0.141444 6 H 0.141440 7 H 0.133948 8 H 0.133945 9 C -0.257070 10 H 0.134954 11 H 0.143780 12 C -0.257082 13 H 0.134955 14 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025455 2 C -0.025463 3 C 0.003803 4 C 0.003795 9 C 0.021664 12 C 0.021656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7504 Y= -0.0004 Z= 0.0002 Tot= 0.7504 N-N= 1.329116464697D+02 E-N=-2.262877454911D+02 KE=-1.967731126055D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075165 -1.083080 2 O -0.950916 -0.960653 3 O -0.947158 -0.948094 4 O -0.796336 -0.790573 5 O -0.758343 -0.750706 6 O -0.632444 -0.618348 7 O -0.606672 -0.625516 8 O -0.556745 -0.567571 9 O -0.531732 -0.461634 10 O -0.512117 -0.499116 11 O -0.486492 -0.475843 12 O -0.464955 -0.475972 13 O -0.429320 -0.414622 14 O -0.413622 -0.410155 15 O -0.411961 -0.412552 16 O -0.324094 -0.344218 17 V 0.021344 -0.265261 18 V 0.079945 -0.225134 19 V 0.146759 -0.177305 20 V 0.154979 -0.185514 21 V 0.170063 -0.184981 22 V 0.180741 -0.164206 23 V 0.201129 -0.229367 24 V 0.210972 -0.180791 25 V 0.212586 -0.222854 26 V 0.221170 -0.228052 27 V 0.224215 -0.209743 28 V 0.229496 -0.228388 29 V 0.232621 -0.218972 30 V 0.236216 -0.211584 31 V 0.241563 -0.159642 32 V 0.241752 -0.195354 Total kinetic energy from orbitals=-1.967731126055D+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 -0.000007119 0.000009432 -0.000006304 2 6 -0.000017347 0.000008594 -0.000001125 3 6 -0.000009459 -0.000007243 -0.000006146 4 6 0.000027421 0.000005980 -0.000005640 5 1 -0.000003531 -0.000002100 0.000003817 6 1 0.000003875 -0.000001707 0.000003256 7 1 0.000003804 0.000002118 0.000000825 8 1 -0.000001228 -0.000006218 0.000003552 9 6 -0.000008321 -0.000034662 0.000003113 10 1 -0.000003381 0.000007253 -0.000000011 11 1 0.000000417 0.000001860 -0.000007068 12 6 0.000038242 0.000029333 0.000017219 13 1 -0.000013286 -0.000006588 -0.000002719 14 1 -0.000010087 -0.000006050 -0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038242 RMS 0.000012029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019629 RMS 0.000005082 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09485 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27771 0.31022 0.31651 Eigenvalues --- 0.32381 0.32385 0.32884 0.32886 0.35139 Eigenvalues --- 0.35141 0.35178 0.35179 0.35488 0.53762 Eigenvalues --- 0.55627 RFO step: Lambda=-1.03487551D-08 EMin= 5.33526557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76789 0.00000 0.00000 0.00001 0.00001 2.76790 R2 2.53651 0.00002 0.00000 0.00003 0.00003 2.53655 R3 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 R4 2.53654 0.00000 0.00000 0.00001 0.00001 2.53655 R5 2.05450 0.00000 0.00000 -0.00001 -0.00001 2.05449 R6 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R7 2.83796 0.00001 0.00000 0.00004 0.00004 2.83800 R8 2.05386 0.00001 0.00000 0.00002 0.00002 2.05388 R9 2.83807 -0.00001 0.00000 -0.00004 -0.00004 2.83803 R10 2.09252 -0.00001 0.00000 -0.00002 -0.00002 2.09250 R11 2.10146 0.00001 0.00000 0.00002 0.00002 2.10148 R12 2.91124 0.00002 0.00000 0.00006 0.00006 2.91130 R13 2.09255 -0.00001 0.00000 -0.00003 -0.00003 2.09252 R14 2.10152 -0.00001 0.00000 -0.00002 -0.00002 2.10150 A1 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04187 0.00000 0.00000 -0.00001 -0.00001 2.04186 A3 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13632 A4 2.10506 -0.00001 0.00000 -0.00004 -0.00004 2.10502 A5 2.04184 0.00000 0.00000 0.00002 0.00002 2.04186 A6 2.13628 0.00000 0.00000 0.00002 0.00002 2.13630 A7 2.13622 0.00000 0.00000 0.00001 0.00001 2.13623 A8 2.12764 0.00001 0.00000 0.00003 0.00003 2.12767 A9 2.01888 -0.00001 0.00000 -0.00004 -0.00004 2.01884 A10 2.13629 0.00000 0.00000 -0.00002 -0.00002 2.13627 A11 2.12766 0.00000 0.00000 0.00002 0.00002 2.12768 A12 2.01879 0.00000 0.00000 0.00000 0.00000 2.01879 A13 1.92571 0.00000 0.00000 0.00002 0.00002 1.92572 A14 1.88451 0.00000 0.00000 0.00002 0.00002 1.88453 A15 1.97867 0.00000 0.00000 -0.00002 -0.00002 1.97865 A16 1.84827 0.00000 0.00000 0.00003 0.00003 1.84830 A17 1.90971 0.00000 0.00000 -0.00004 -0.00004 1.90966 A18 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A19 1.97869 0.00000 0.00000 -0.00003 -0.00003 1.97866 A20 1.92579 0.00000 0.00000 -0.00003 -0.00003 1.92576 A21 1.88458 0.00000 0.00000 -0.00002 -0.00002 1.88456 A22 1.90967 0.00000 0.00000 -0.00001 -0.00001 1.90966 A23 1.91228 0.00000 0.00000 -0.00002 -0.00002 1.91227 A24 1.84811 0.00001 0.00000 0.00011 0.00011 1.84822 D1 -0.18593 0.00000 0.00000 0.00004 0.00004 -0.18589 D2 2.95318 0.00000 0.00000 0.00008 0.00008 2.95326 D3 2.95331 0.00000 0.00000 -0.00009 -0.00009 2.95322 D4 -0.19077 0.00000 0.00000 -0.00004 -0.00004 -0.19081 D5 -3.13550 0.00000 0.00000 -0.00012 -0.00012 -3.13562 D6 -0.02729 0.00000 0.00000 -0.00001 -0.00001 -0.02730 D7 0.00857 0.00000 0.00000 0.00002 0.00002 0.00859 D8 3.11678 0.00000 0.00000 0.00012 0.00012 3.11691 D9 -3.13559 0.00000 0.00000 0.00003 0.00003 -3.13556 D10 -0.02724 0.00000 0.00000 -0.00008 -0.00008 -0.02732 D11 0.00862 0.00000 0.00000 -0.00002 -0.00002 0.00861 D12 3.11697 0.00000 0.00000 -0.00013 -0.00013 3.11684 D13 0.40849 0.00000 0.00000 0.00008 0.00008 0.40857 D14 2.55735 0.00000 0.00000 0.00003 0.00003 2.55738 D15 -1.71358 0.00000 0.00000 0.00014 0.00014 -1.71344 D16 -2.76424 0.00000 0.00000 -0.00003 -0.00003 -2.76427 D17 -0.61539 0.00000 0.00000 -0.00008 -0.00008 -0.61546 D18 1.39687 0.00000 0.00000 0.00003 0.00003 1.39690 D19 2.55736 0.00000 0.00000 -0.00004 -0.00004 2.55732 D20 -1.71347 0.00000 0.00000 0.00002 0.00002 -1.71345 D21 0.40853 0.00000 0.00000 0.00002 0.00002 0.40855 D22 -0.61550 0.00000 0.00000 0.00006 0.00006 -0.61544 D23 1.39686 0.00000 0.00000 0.00012 0.00012 1.39698 D24 -2.76433 0.00000 0.00000 0.00012 0.00012 -2.76422 D25 -0.56959 0.00000 0.00000 -0.00004 -0.00004 -0.56963 D26 -2.72730 0.00000 0.00000 0.00002 0.00002 -2.72728 D27 1.53689 0.00000 0.00000 -0.00010 -0.00010 1.53680 D28 -2.72721 0.00000 0.00000 -0.00002 -0.00002 -2.72722 D29 1.39827 0.00000 0.00000 0.00004 0.00004 1.39831 D30 -0.62072 0.00000 0.00000 -0.00008 -0.00008 -0.62080 D31 1.53678 0.00000 0.00000 -0.00003 -0.00003 1.53675 D32 -0.62092 0.00000 0.00000 0.00003 0.00003 -0.62089 D33 -2.63991 0.00000 0.00000 -0.00009 -0.00009 -2.64000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-5.174371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.112 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6064 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9905 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.403 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6109 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9889 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.4001 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.3965 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.905 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.6733 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.4004 -DE/DX = 0.0 ! ! A11 A(1,4,9) 121.9061 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.6681 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.3348 -DE/DX = 0.0 ! ! A14 A(4,9,11) 107.9746 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.3695 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8979 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4181 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5649 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3704 -DE/DX = 0.0 ! ! A20 A(3,12,13) 110.3396 -DE/DX = 0.0 ! ! A21 A(3,12,14) 107.9786 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4158 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5658 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.889 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -10.6529 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 169.2047 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.2123 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.93 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.6511 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.5636 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.4911 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 178.5786 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.6563 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.5609 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.494 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 178.5893 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 23.4048 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 146.5252 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -98.1809 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) -158.3795 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -35.2591 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 80.0348 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 146.5259 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -98.1745 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 23.4068 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -35.2656 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 80.034 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -158.3847 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) -32.6352 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -156.2627 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 88.0575 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -156.2575 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 80.1151 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.5647 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 88.0513 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.5761 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -151.2559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271675 -0.727186 0.080381 2 6 0 -1.270764 0.728672 -0.080356 3 6 0 -0.120095 1.419089 -0.048761 4 6 0 -0.121827 -1.418943 0.048791 5 1 0 -2.236338 -1.206891 0.226161 6 1 0 -2.234846 1.209550 -0.226281 7 1 0 -0.086201 2.499776 -0.159400 8 1 0 -0.089134 -2.499667 0.159333 9 6 0 1.201670 -0.748552 -0.184561 10 1 0 2.000667 -1.267471 0.379772 11 1 0 1.461622 -0.867058 -1.259281 12 6 0 1.202558 0.747141 0.184541 13 1 0 2.002238 1.265069 -0.379770 14 1 0 1.462794 0.865366 1.259255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439121 1.342279 0.000000 4 C 1.342265 2.439054 2.839709 0.000000 5 H 1.087172 2.184649 3.383761 2.132506 0.000000 6 H 2.184648 1.087194 2.132508 3.383709 2.458433 7 H 3.446176 2.132193 1.086864 3.924407 4.302456 8 H 2.132211 3.446139 3.924399 1.086855 2.507234 9 C 2.487586 2.882010 2.542474 1.501839 3.492659 10 H 3.330130 3.859866 3.449475 2.153479 4.240221 11 H 3.047158 3.376707 3.032104 2.126721 3.999617 12 C 2.882068 2.487536 1.501784 2.542507 3.955500 13 H 3.859964 3.330152 2.153506 3.449527 4.944013 14 H 3.376875 3.047225 2.126747 3.032213 4.364070 6 7 8 9 10 6 H 0.000000 7 H 2.507156 0.000000 8 H 4.302449 5.009594 0.000000 9 C 3.955445 3.494407 2.202463 0.000000 10 H 4.943936 4.340262 2.436015 1.107314 0.000000 11 H 4.363859 3.865367 2.661338 1.112044 1.771269 12 C 3.492613 2.202481 3.494405 1.540563 2.175719 13 H 4.240227 2.436112 4.340243 2.175703 2.643987 14 H 3.999728 2.661440 3.865457 2.181174 2.368922 11 12 13 14 11 H 0.000000 12 C 2.181141 0.000000 13 H 2.368918 1.107332 0.000000 14 H 3.056848 1.112075 1.771204 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271673 -0.727189 -0.080381 2 6 0 1.270766 0.728669 0.080356 3 6 0 0.120098 1.419089 0.048761 4 6 0 0.121824 -1.418943 -0.048791 5 1 0 2.236335 -1.206896 -0.226161 6 1 0 2.234849 1.209545 0.226281 7 1 0 0.086207 2.499776 0.159400 8 1 0 0.089129 -2.499667 -0.159333 9 6 0 -1.201672 -0.748549 0.184561 10 1 0 -2.000670 -1.267467 -0.379772 11 1 0 -1.461624 -0.867055 1.259281 12 6 0 -1.202556 0.747144 -0.184541 13 1 0 -2.002235 1.265073 0.379770 14 1 0 -1.462792 0.865369 -1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833225 5.0088524 2.6463140 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C6H8|CH3114|08-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||cyclohexadiene_optfreq_min_pm6_MOs||0,1|C,-1.271675,-0.727186,0 .080381|C,-1.270764,0.728672,-0.080356|C,-0.120095,1.419089,-0.048761| C,-0.121827,-1.418943,0.048791|H,-2.236338,-1.206891,0.226161|H,-2.234 846,1.20955,-0.226281|H,-0.086201,2.499776,-0.1594|H,-0.089134,-2.4996 67,0.159333|C,1.20167,-0.748552,-0.184561|H,2.000667,-1.267471,0.37977 2|H,1.461622,-0.867058,-1.259281|C,1.202558,0.747141,0.184541|H,2.0022 38,1.265069,-0.37977|H,1.462794,0.865366,1.259255||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0310462|RMSD=5.588e-009|RMSF=1.203e-005|Dipole=0. 2952417,-0.0001699,-0.0000609|PG=C01 [X(C6H8)]||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 18:34:01 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadiene_optfreq_min_pm6_MOs.chk" ---------------------------------- cyclohexadiene_optfreq_min_pm6_MOs ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.271675,-0.727186,0.080381 C,0,-1.270764,0.728672,-0.080356 C,0,-0.120095,1.419089,-0.048761 C,0,-0.121827,-1.418943,0.048791 H,0,-2.236338,-1.206891,0.226161 H,0,-2.234846,1.20955,-0.226281 H,0,-0.086201,2.499776,-0.1594 H,0,-0.089134,-2.499667,0.159333 C,0,1.20167,-0.748552,-0.184561 H,0,2.000667,-1.267471,0.379772 H,0,1.461622,-0.867058,-1.259281 C,0,1.202558,0.747141,0.184541 H,0,2.002238,1.265069,-0.37977 H,0,1.462794,0.865366,1.259255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.112 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6064 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9905 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.403 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6109 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.9889 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.4001 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 122.3965 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.905 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 115.6733 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 122.4004 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 121.9061 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 115.6681 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 110.3348 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 107.9746 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 113.3695 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.8979 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4181 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5649 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 113.3704 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 110.3396 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 107.9786 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.4158 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5658 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.889 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -10.6529 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.2047 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.2123 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -10.93 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.6511 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -1.5636 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.4911 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 178.5786 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -179.6563 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -1.5609 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) 0.494 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) 178.5893 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) 23.4048 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 146.5252 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -98.1809 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) -158.3795 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -35.2591 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 80.0348 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 146.5259 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -98.1745 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) 23.4068 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -35.2656 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 80.034 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) -158.3847 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) -32.6352 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -156.2627 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 88.0575 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -156.2575 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 80.1151 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.5647 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 88.0513 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -35.5761 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -151.2559 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271675 -0.727186 0.080381 2 6 0 -1.270764 0.728672 -0.080356 3 6 0 -0.120095 1.419089 -0.048761 4 6 0 -0.121827 -1.418943 0.048791 5 1 0 -2.236338 -1.206891 0.226161 6 1 0 -2.234846 1.209550 -0.226281 7 1 0 -0.086201 2.499776 -0.159400 8 1 0 -0.089134 -2.499667 0.159333 9 6 0 1.201670 -0.748552 -0.184561 10 1 0 2.000667 -1.267471 0.379772 11 1 0 1.461622 -0.867058 -1.259281 12 6 0 1.202558 0.747141 0.184541 13 1 0 2.002238 1.265069 -0.379770 14 1 0 1.462794 0.865366 1.259255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439121 1.342279 0.000000 4 C 1.342265 2.439054 2.839709 0.000000 5 H 1.087172 2.184649 3.383761 2.132506 0.000000 6 H 2.184648 1.087194 2.132508 3.383709 2.458433 7 H 3.446176 2.132193 1.086864 3.924407 4.302456 8 H 2.132211 3.446139 3.924399 1.086855 2.507234 9 C 2.487586 2.882010 2.542474 1.501839 3.492659 10 H 3.330130 3.859866 3.449475 2.153479 4.240221 11 H 3.047158 3.376707 3.032104 2.126721 3.999617 12 C 2.882068 2.487536 1.501784 2.542507 3.955500 13 H 3.859964 3.330152 2.153506 3.449527 4.944013 14 H 3.376875 3.047225 2.126747 3.032213 4.364070 6 7 8 9 10 6 H 0.000000 7 H 2.507156 0.000000 8 H 4.302449 5.009594 0.000000 9 C 3.955445 3.494407 2.202463 0.000000 10 H 4.943936 4.340262 2.436015 1.107314 0.000000 11 H 4.363859 3.865367 2.661338 1.112044 1.771269 12 C 3.492613 2.202481 3.494405 1.540563 2.175719 13 H 4.240227 2.436112 4.340243 2.175703 2.643987 14 H 3.999728 2.661440 3.865457 2.181174 2.368922 11 12 13 14 11 H 0.000000 12 C 2.181141 0.000000 13 H 2.368918 1.107332 0.000000 14 H 3.056848 1.112075 1.771204 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271673 -0.727189 -0.080381 2 6 0 1.270766 0.728669 0.080356 3 6 0 0.120098 1.419089 0.048761 4 6 0 0.121824 -1.418943 -0.048791 5 1 0 2.236335 -1.206896 -0.226161 6 1 0 2.234849 1.209545 0.226281 7 1 0 0.086207 2.499776 0.159400 8 1 0 0.089129 -2.499667 -0.159333 9 6 0 -1.201672 -0.748549 0.184561 10 1 0 -2.000670 -1.267467 -0.379772 11 1 0 -1.461624 -0.867055 1.259281 12 6 0 -1.202556 0.747144 -0.184541 13 1 0 -2.002235 1.265073 0.379770 14 1 0 -1.462792 0.865369 -1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833225 5.0088524 2.6463140 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.403114581895 -1.374187756241 -0.151898119236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.401399187521 1.376985155969 0.151850790186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.226952822628 2.681689061184 0.092144893017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.230213847094 -2.681414182481 -0.092201670698 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 17 - 17 4.226061437268 -2.280702903291 -0.427382394888 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 H6 Shell 6 S 6 bf 18 - 18 4.223252167263 2.285708809273 0.427609076127 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 H7 Shell 7 S 6 bf 19 - 19 0.162907007370 4.723891669637 0.301222302634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.168428468186 -4.723686429694 -0.301095776879 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 C9 Shell 9 SP 6 bf 21 - 24 -2.270830190435 -1.414553203182 0.348769701863 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 H10 Shell 10 S 6 bf 25 - 25 -3.780717892127 -2.395164625240 -0.717665115887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.762068778422 -1.638495990858 2.379696171398 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 C12 Shell 12 SP 6 bf 27 - 30 -2.272501952939 1.411896949433 -0.348731993237 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 H13 Shell 13 S 6 bf 31 - 31 -3.783675960367 2.390642401959 0.717661250538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.764276223750 1.635310920120 -2.379647124415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116464697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadiene_optfreq_min_pm6_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461656422E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.17D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.76D-08 Max=1.28D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=1.94D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95092 -0.94716 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46495 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14676 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95092 -0.94716 -0.79634 -0.75834 1 1 C 1S 0.34932 0.41121 -0.26833 0.28005 -0.21037 2 1PX -0.12161 0.01909 0.11010 0.00459 -0.23626 3 1PY 0.04461 0.07106 0.18281 -0.17509 -0.24220 4 1PZ 0.01267 0.00810 0.00243 -0.02983 -0.01010 5 2 C 1S 0.34932 0.41068 0.26912 -0.28005 -0.21039 6 1PX -0.12155 0.01940 -0.11028 -0.00436 -0.23654 7 1PY -0.04476 -0.07139 0.18256 -0.17510 0.24190 8 1PZ -0.01266 -0.00810 0.00241 -0.02983 0.01009 9 3 C 1S 0.36470 0.07029 0.47023 -0.02810 0.36306 10 1PX 0.00573 0.23046 0.03400 -0.31092 -0.01536 11 1PY -0.12125 -0.02910 -0.00388 0.01201 0.14836 12 1PZ -0.01139 0.01590 -0.00723 -0.04993 0.01074 13 4 C 1S 0.36470 0.07120 -0.47008 0.02808 0.36308 14 1PX 0.00560 0.23049 -0.03355 0.31089 -0.01517 15 1PY 0.12125 0.02939 -0.00386 0.01238 -0.14839 16 1PZ 0.01140 -0.01589 -0.00727 -0.04993 -0.01074 17 5 H 1S 0.10393 0.18180 -0.11448 0.17473 -0.15800 18 6 H 1S 0.10393 0.18157 0.11483 -0.17472 -0.15801 19 7 H 1S 0.11484 0.01512 0.21443 -0.00147 0.25549 20 8 H 1S 0.11484 0.01552 -0.21440 0.00144 0.25551 21 9 C 1S 0.37222 -0.39211 -0.23019 -0.36235 -0.14255 22 1PX 0.08396 0.07821 -0.08285 0.03378 0.18528 23 1PY 0.05430 -0.07267 0.14023 0.19055 -0.16065 24 1PZ -0.02385 0.01452 0.00013 -0.05618 -0.00516 25 10 H 1S 0.13630 -0.19293 -0.10743 -0.21090 -0.09708 26 11 H 1S 0.14656 -0.17421 -0.10023 -0.20733 -0.08264 27 12 C 1S 0.37223 -0.39254 0.22943 0.36237 -0.14252 28 1PX 0.08403 0.07797 0.08286 -0.03404 0.18510 29 1PY -0.05420 0.07250 0.14048 0.19050 0.16089 30 1PZ 0.02385 -0.01452 0.00010 -0.05618 0.00515 31 13 H 1S 0.13630 -0.19313 0.10704 0.21091 -0.09707 32 14 H 1S 0.14655 -0.17440 0.09988 0.20734 -0.08263 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51212 1 1 C 1S 0.04094 0.20921 -0.11561 -0.00195 0.03965 2 1PX 0.32164 0.14092 -0.16126 -0.22044 -0.29790 3 1PY -0.18825 -0.10368 0.03906 -0.33102 0.01677 4 1PZ -0.03523 0.02570 0.15471 -0.04163 0.04526 5 2 C 1S 0.04092 -0.20923 0.11561 -0.00197 -0.03963 6 1PX 0.32139 -0.14078 0.16122 -0.22076 0.29781 7 1PY 0.18863 -0.10383 0.03925 0.33076 0.01684 8 1PZ 0.03526 0.02569 0.15472 0.04162 0.04524 9 3 C 1S 0.03062 0.20396 -0.12601 -0.02745 -0.06119 10 1PX 0.01810 -0.12294 -0.03422 0.40128 -0.02364 11 1PY 0.34724 0.17808 -0.07054 -0.04352 0.46610 12 1PZ 0.03089 0.10276 0.16518 0.07988 0.03255 13 4 C 1S 0.03060 -0.20396 0.12600 -0.02743 0.06120 14 1PX 0.01849 0.12273 0.03431 0.40122 0.02299 15 1PY -0.34721 0.17824 -0.07052 0.04415 0.46609 16 1PZ -0.03087 0.10275 0.16519 -0.07987 0.03255 17 5 H 1S 0.26172 0.21547 -0.18708 -0.03746 -0.18078 18 6 H 1S 0.26170 -0.21547 0.18709 -0.03741 0.18065 19 7 H 1S 0.24144 0.23258 -0.10340 -0.05350 0.31625 20 8 H 1S 0.24142 -0.23259 0.10341 -0.05363 -0.31620 21 9 C 1S 0.01648 0.15888 -0.09261 0.00267 0.04645 22 1PX -0.23727 -0.13181 0.17381 -0.28024 0.16777 23 1PY -0.14487 0.01433 0.13006 0.28172 -0.01804 24 1PZ 0.01269 0.31011 0.38958 -0.05203 -0.11703 25 10 H 1S 0.16299 0.02862 -0.31712 0.07126 -0.01688 26 11 H 1S 0.06592 0.29264 0.17934 -0.00791 -0.08664 27 12 C 1S 0.01647 -0.15887 0.09260 0.00264 -0.04649 28 1PX -0.23745 0.13186 -0.17397 -0.27998 -0.16781 29 1PY 0.14458 0.01448 0.12982 -0.28207 -0.01797 30 1PZ -0.01269 0.31009 0.38954 0.05200 -0.11705 31 13 H 1S 0.16299 -0.02866 0.31708 0.07128 0.01699 32 14 H 1S 0.06593 -0.29263 -0.17930 -0.00788 0.08668 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46495 -0.42932 -0.41362 -0.41196 1 1 C 1S -0.06572 0.00486 0.03304 0.01167 0.01110 2 1PX 0.23790 0.01000 0.29557 -0.02769 0.07481 3 1PY -0.27261 0.14411 0.01473 0.32700 -0.06581 4 1PZ -0.05056 -0.08855 -0.02168 0.06056 0.54136 5 2 C 1S -0.06574 0.00487 -0.03304 0.01171 -0.01108 6 1PX 0.23774 0.01019 -0.29560 -0.02697 -0.07488 7 1PY 0.27291 -0.14411 0.01422 -0.32683 -0.06697 8 1PZ 0.05064 0.08859 -0.02173 -0.06231 0.54112 9 3 C 1S 0.01140 0.02645 -0.02614 -0.00308 0.02370 10 1PX -0.09270 -0.09900 0.36440 0.05642 -0.03198 11 1PY -0.03120 0.03981 0.08615 0.31003 -0.05707 12 1PZ 0.00201 0.22106 0.07289 -0.00353 0.37217 13 4 C 1S 0.01145 0.02645 0.02615 -0.00303 -0.02372 14 1PX -0.09273 -0.09890 -0.36452 0.05682 0.03226 15 1PY 0.03133 -0.03997 0.08562 -0.30982 -0.05800 16 1PZ -0.00198 -0.22101 0.07288 0.00231 0.37225 17 5 H 1S 0.22435 -0.03003 0.24242 -0.14815 0.02732 18 6 H 1S 0.22446 -0.03000 -0.24249 -0.14800 -0.02781 19 7 H 1S -0.01811 0.07111 0.05375 0.27224 -0.00034 20 8 H 1S -0.01827 0.07113 -0.05363 0.27226 0.00121 21 9 C 1S 0.08632 0.00596 0.01227 -0.00233 -0.01454 22 1PX 0.30824 -0.02560 0.38988 -0.05565 -0.04395 23 1PY 0.36775 0.09139 -0.02952 0.38129 -0.04349 24 1PZ -0.04549 -0.48273 -0.01730 0.11165 -0.15223 25 10 H 1S -0.23855 0.17600 -0.20895 -0.16674 0.10585 26 11 H 1S -0.07156 -0.36234 -0.07753 0.06763 -0.11884 27 12 C 1S 0.08631 0.00597 -0.01228 -0.00237 0.01452 28 1PX 0.30858 -0.02543 -0.38983 -0.05516 0.04380 29 1PY -0.36740 -0.09141 -0.03013 -0.38120 -0.04464 30 1PZ 0.04536 0.48277 -0.01727 -0.11118 -0.15261 31 13 H 1S -0.23856 0.17598 0.20891 -0.16649 -0.10638 32 14 H 1S -0.07149 -0.36237 0.07751 0.06723 0.11907 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14676 0.15498 1 1 C 1S 0.00152 -0.00103 -0.00032 0.04303 0.01227 2 1PX -0.03035 -0.04213 0.05696 0.01170 0.11579 3 1PY 0.04741 0.04443 -0.05939 0.20461 0.01887 4 1PZ -0.41934 -0.41481 0.54852 0.00409 -0.02015 5 2 C 1S 0.00151 0.00104 -0.00030 -0.04304 0.01228 6 1PX -0.03034 0.04210 0.05693 -0.01203 0.11578 7 1PY -0.04746 0.04451 0.05948 0.20462 -0.01863 8 1PZ 0.41937 -0.41482 -0.54850 0.00409 0.02016 9 3 C 1S -0.01015 -0.00175 0.00825 -0.08853 -0.18853 10 1PX -0.04692 -0.06777 -0.02717 0.11899 0.39913 11 1PY -0.04309 -0.05686 -0.04891 0.16479 0.15536 12 1PZ 0.50395 0.54967 0.42511 0.07042 0.04842 13 4 C 1S -0.01014 0.00173 0.00828 0.08871 -0.18856 14 1PX -0.04698 0.06785 -0.02723 -0.11952 0.39939 15 1PY 0.04301 -0.05676 0.04887 0.16479 -0.15485 16 1PZ -0.50393 0.54966 -0.42513 0.07046 -0.04839 17 5 H 1S 0.01081 -0.01362 -0.01828 0.07501 -0.16274 18 6 H 1S 0.01080 0.01360 -0.01831 -0.07488 -0.16276 19 7 H 1S 0.00315 0.00764 -0.00704 -0.15726 0.00687 20 8 H 1S 0.00315 -0.00764 -0.00705 0.15724 0.00702 21 9 C 1S -0.01283 -0.02397 -0.00913 0.11210 0.13881 22 1PX 0.01438 -0.00083 0.00355 -0.12544 0.41404 23 1PY -0.04022 -0.04861 -0.01999 0.57421 -0.12498 24 1PZ 0.16650 -0.01308 0.00301 -0.07680 -0.07864 25 10 H 1S -0.08614 0.05961 -0.04042 0.08580 0.14299 26 11 H 1S 0.15995 -0.08548 0.07689 0.01983 0.07000 27 12 C 1S -0.01283 0.02398 -0.00912 -0.11221 0.13854 28 1PX 0.01432 0.00091 0.00354 0.12437 0.41375 29 1PY 0.04023 -0.04859 0.02000 0.57424 0.12610 30 1PZ -0.16653 -0.01308 -0.00299 -0.07685 0.07842 31 13 H 1S -0.08616 -0.05962 -0.04044 -0.08595 0.14290 32 14 H 1S 0.15998 0.08549 0.07691 -0.01988 0.06990 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20113 0.21097 0.21259 1 1 C 1S 0.18615 0.15560 -0.06281 -0.16962 -0.04933 2 1PX -0.05161 0.11358 0.06024 0.31913 -0.29509 3 1PY 0.35333 0.42371 -0.02571 0.10229 0.00465 4 1PZ 0.05431 0.03667 0.01402 -0.01516 0.05764 5 2 C 1S -0.18617 -0.15560 0.06292 -0.16959 -0.04931 6 1PX 0.05131 -0.11414 -0.06034 0.31919 -0.29516 7 1PY 0.35336 0.42358 -0.02573 -0.10195 -0.00498 8 1PZ 0.05435 0.03665 0.01405 0.01517 -0.05766 9 3 C 1S -0.10622 0.13965 0.01503 0.23377 -0.28292 10 1PX 0.18763 -0.33446 -0.09109 0.13796 -0.07069 11 1PY 0.14820 0.02647 0.02005 -0.30094 -0.07465 12 1PZ 0.00218 -0.02527 -0.07180 0.00357 0.01946 13 4 C 1S 0.10616 -0.13959 -0.01508 0.23373 -0.28288 14 1PX -0.18755 0.33432 0.09100 0.13771 -0.07074 15 1PY 0.14794 0.02688 0.01995 0.30106 0.07461 16 1PZ 0.00216 -0.02528 -0.07175 -0.00363 -0.01949 17 5 H 1S 0.08286 -0.04912 -0.01338 -0.10520 0.29918 18 6 H 1S -0.08298 0.04917 0.01338 -0.10515 0.29922 19 7 H 1S -0.06678 -0.17831 -0.02598 0.10729 0.27588 20 8 H 1S 0.06680 0.17828 0.02584 0.10728 0.27589 21 9 C 1S -0.25639 0.10142 0.04416 -0.14689 -0.05399 22 1PX -0.26853 0.26755 0.21422 0.00431 0.16331 23 1PY -0.24357 -0.10122 0.07826 0.12527 0.05870 24 1PZ 0.20670 -0.11168 0.38256 0.22041 0.18842 25 10 H 1S 0.00349 0.00057 0.37020 0.27534 0.26481 26 11 H 1S -0.12319 0.10253 -0.37264 -0.10189 -0.10940 27 12 C 1S 0.25646 -0.10146 -0.04409 -0.14699 -0.05396 28 1PX 0.26904 -0.26754 -0.21439 0.00424 0.16331 29 1PY -0.24319 -0.10157 0.07811 -0.12516 -0.05844 30 1PZ 0.20673 -0.11169 0.38295 -0.22013 -0.18825 31 13 H 1S -0.00339 -0.00061 -0.37056 0.27505 0.26462 32 14 H 1S 0.12324 -0.10256 0.37292 -0.10160 -0.10925 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22422 0.22950 0.23262 0.23622 1 1 C 1S -0.37797 -0.15464 0.11216 -0.27850 0.00596 2 1PX 0.07952 0.01401 0.09921 -0.12266 0.15773 3 1PY 0.13409 0.08554 -0.10579 -0.07878 0.15212 4 1PZ 0.01050 -0.01381 -0.01880 0.00100 0.00742 5 2 C 1S 0.37813 -0.15437 0.11189 0.27863 -0.00592 6 1PX -0.07963 0.01400 0.09911 0.12284 -0.15791 7 1PY 0.13410 -0.08536 0.10590 -0.07850 0.15196 8 1PZ 0.01053 0.01382 0.01882 0.00105 0.00742 9 3 C 1S -0.30304 -0.04377 -0.20078 0.14035 -0.21800 10 1PX -0.20354 0.09280 0.01881 -0.11698 -0.13141 11 1PY 0.04718 -0.24797 -0.23508 0.25019 -0.15943 12 1PZ -0.01210 -0.06658 -0.01296 0.01612 -0.02865 13 4 C 1S 0.30305 -0.04344 -0.20084 -0.14053 0.21795 14 1PX 0.20343 0.09270 0.01838 0.11663 0.13158 15 1PY 0.04726 0.24804 0.23495 0.25054 -0.15928 16 1PZ -0.01214 0.06656 0.01293 0.01614 -0.02865 17 5 H 1S 0.28636 0.13051 -0.20190 0.26073 -0.06289 18 6 H 1S -0.28655 0.13032 -0.20171 -0.26093 0.06284 19 7 H 1S 0.18379 0.25528 0.34795 -0.30939 0.26572 20 8 H 1S -0.18394 0.25501 0.34787 0.30970 -0.26569 21 9 C 1S -0.18533 -0.14349 0.24010 0.19605 0.32662 22 1PX 0.03048 -0.02032 -0.12220 -0.10568 -0.17970 23 1PY -0.01205 -0.02732 -0.14499 -0.11487 0.01866 24 1PZ -0.03901 -0.35384 0.05738 0.02127 0.04391 25 10 H 1S 0.12786 -0.11050 -0.24819 -0.22100 -0.27162 26 11 H 1S 0.16665 0.38848 -0.22270 -0.17009 -0.26718 27 12 C 1S 0.18551 -0.14335 0.24024 -0.19601 -0.32651 28 1PX -0.03048 -0.02029 -0.12252 0.10579 0.17966 29 1PY -0.01208 0.02728 0.14492 -0.11471 0.01893 30 1PZ -0.03935 0.35367 -0.05737 0.02128 0.04384 31 13 H 1S -0.12780 -0.11048 -0.24839 0.22093 0.27155 32 14 H 1S -0.16706 0.38822 -0.22281 0.17007 0.26705 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06570 -0.30138 2 1PX -0.43911 -0.05579 3 1PY 0.14964 0.22884 4 1PZ 0.04781 0.03605 5 2 C 1S -0.06407 -0.30162 6 1PX 0.43916 -0.05308 7 1PY 0.15140 -0.22813 8 1PZ 0.04804 -0.03581 9 3 C 1S 0.13296 0.12295 10 1PX 0.07065 0.26168 11 1PY -0.30241 0.00984 12 1PZ -0.02419 0.03575 13 4 C 1S -0.13363 0.12217 14 1PX -0.07176 0.26133 15 1PY -0.30245 -0.01108 16 1PZ -0.02398 -0.03587 17 5 H 1S 0.33588 0.32173 18 6 H 1S -0.33756 0.31980 19 7 H 1S 0.15649 -0.08184 20 8 H 1S -0.15605 -0.08257 21 9 C 1S 0.09391 0.23948 22 1PX 0.11221 -0.07253 23 1PY 0.04894 -0.13437 24 1PZ -0.00121 0.04977 25 10 H 1S 0.02058 -0.19568 26 11 H 1S -0.03198 -0.19196 27 12 C 1S -0.09525 0.23891 28 1PX -0.11187 -0.07329 29 1PY 0.04805 0.13451 30 1PZ -0.00094 -0.04976 31 13 H 1S -0.01948 -0.19574 32 14 H 1S 0.03304 -0.19173 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.06273 1.04221 3 1PY -0.02535 -0.03097 0.99233 4 1PZ -0.00588 -0.00721 -0.00240 1.02859 5 2 C 1S 0.26152 -0.01175 0.47043 0.05185 1.10378 6 1PX -0.01117 0.08343 -0.00143 -0.00485 0.06270 7 1PY -0.47043 0.00235 -0.66744 -0.10332 0.02543 8 1PZ -0.05187 0.00496 -0.10332 0.25523 0.00588 9 3 C 1S 0.00145 0.00693 -0.00457 0.00218 0.32143 10 1PX -0.00211 0.00875 -0.01904 -0.00817 0.42654 11 1PY 0.01014 0.00911 0.01603 0.00567 -0.27184 12 1PZ 0.00254 0.01095 0.00031 -0.00942 0.00974 13 4 C 1S 0.32144 -0.44493 -0.25176 0.00876 0.00145 14 1PX 0.42622 -0.40215 -0.33535 0.09369 -0.00209 15 1PY 0.27233 -0.33593 -0.06120 -0.08009 -0.01014 16 1PZ -0.00976 0.09516 -0.07976 0.93349 -0.00253 17 5 H 1S 0.57198 0.70745 -0.35379 -0.10602 -0.01845 18 6 H 1S -0.01845 0.00237 -0.02390 0.00362 0.57197 19 7 H 1S 0.04852 -0.00224 0.07672 0.01202 -0.01902 20 8 H 1S -0.01902 0.01910 0.00718 -0.00103 0.04853 21 9 C 1S 0.00014 0.01143 -0.00315 -0.00679 -0.02508 22 1PX -0.00919 0.02709 0.01494 -0.01045 -0.02167 23 1PY -0.00282 -0.01783 0.00774 -0.00041 -0.00861 24 1PZ -0.00258 -0.00971 0.00803 -0.06769 0.00872 25 10 H 1S 0.03141 -0.02960 -0.02998 0.06742 0.00739 26 11 H 1S 0.01126 -0.02344 0.00248 -0.10671 0.00326 27 12 C 1S -0.02508 0.01516 -0.01625 0.01728 0.00014 28 1PX -0.02167 0.00156 -0.02822 -0.00118 -0.00919 29 1PY 0.00858 -0.01957 -0.01551 -0.03514 0.00281 30 1PZ -0.00871 0.00559 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-0.00649 0.00096 25 10 H 1S -0.00416 -0.00365 0.00821 0.03495 -0.04239 26 11 H 1S -0.00082 -0.00249 0.00505 0.00300 -0.00934 27 12 C 1S 0.01142 0.00316 0.00679 0.23054 -0.37050 28 1PX 0.02708 -0.01492 0.01045 0.43368 -0.53452 29 1PY 0.01786 0.00774 -0.00040 0.19640 -0.29348 30 1PZ 0.00970 0.00804 -0.06769 0.08567 -0.13147 31 13 H 1S -0.02963 0.02995 -0.06743 -0.00633 -0.00296 32 14 H 1S -0.02344 -0.00251 0.10672 0.00147 0.00434 11 12 13 14 15 11 1PY 1.05068 12 1PZ 0.00396 0.99192 13 4 C 1S 0.01735 -0.00535 1.11355 14 1PX -0.00262 -0.04137 -0.01193 0.97398 15 1PY 0.00855 0.02038 -0.06107 0.00699 1.05070 16 1PZ 0.02044 -0.25071 -0.00690 -0.00202 0.00396 17 5 H 1S -0.02848 0.02036 -0.01907 -0.01105 -0.01485 18 6 H 1S 0.01483 -0.00120 0.03724 0.04270 0.02853 19 7 H 1S 0.79457 0.08120 0.00971 -0.00354 0.00513 20 8 H 1S -0.00514 0.00416 0.57190 -0.02353 -0.79460 21 9 C 1S 0.00604 0.00306 0.23051 -0.37072 0.21317 22 1PX -0.00877 0.01312 0.43391 -0.53528 0.32529 23 1PY 0.01577 0.01472 -0.19586 0.29291 -0.06836 24 1PZ -0.00453 0.02138 -0.08569 0.13158 -0.07611 25 10 H 1S -0.02382 -0.02770 -0.00633 -0.00296 -0.00274 26 11 H 1S -0.00553 0.02855 0.00147 0.00434 -0.00590 27 12 C 1S -0.21361 -0.06809 0.00131 -0.00095 -0.00604 28 1PX -0.32581 -0.11336 -0.00705 0.01102 0.00876 29 1PY -0.06908 -0.04177 0.00397 -0.01419 0.01577 30 1PZ -0.07625 0.12750 0.00649 -0.00095 -0.00453 31 13 H 1S 0.00273 0.02994 0.03495 -0.04242 0.02377 32 14 H 1S 0.00591 -0.04353 0.00300 -0.00935 0.00552 16 17 18 19 20 16 1PZ 0.99192 17 5 H 1S 0.00121 0.85856 18 6 H 1S -0.02037 -0.01067 0.85856 19 7 H 1S -0.00416 -0.01297 -0.01486 0.86605 20 8 H 1S -0.08115 -0.01486 -0.01297 0.01146 0.86606 21 9 C 1S 0.06809 0.04464 0.00954 0.03095 -0.02163 22 1PX 0.11341 0.07569 0.00576 0.00188 -0.02835 23 1PY -0.04163 -0.03380 0.00297 0.05991 0.01001 24 1PZ 0.12747 -0.01459 -0.00205 -0.01301 0.01047 25 10 H 1S -0.02994 -0.00876 0.00615 -0.01048 -0.01092 26 11 H 1S 0.04354 -0.00185 0.00480 0.00134 0.01376 27 12 C 1S -0.00307 0.00954 0.04464 -0.02163 0.03095 28 1PX -0.01314 0.00576 0.07565 -0.02834 0.00195 29 1PY 0.01470 -0.00296 0.03389 -0.01005 -0.05990 30 1PZ 0.02139 0.00205 0.01459 -0.01047 0.01301 31 13 H 1S 0.02771 0.00615 -0.00877 -0.01092 -0.01048 32 14 H 1S -0.02856 0.00480 -0.00185 0.01376 0.00134 21 22 23 24 25 21 9 C 1S 1.08235 22 1PX -0.04215 1.03794 23 1PY -0.01954 0.03332 1.00233 24 1PZ 0.01424 0.01901 0.02136 1.13445 25 10 H 1S 0.51045 -0.59267 -0.38498 -0.45522 0.86505 26 11 H 1S 0.50000 -0.17988 -0.06997 0.81965 0.02223 27 12 C 1S 0.20053 0.02588 0.42690 -0.10612 -0.00992 28 1PX 0.02639 0.08718 0.02252 -0.00211 -0.00838 29 1PY -0.42687 -0.02158 -0.69731 0.19360 0.00796 30 1PZ 0.10611 0.00187 0.19359 0.01876 0.00167 31 13 H 1S -0.00992 -0.00837 -0.00796 -0.00167 0.01484 32 14 H 1S 0.00095 0.00278 -0.00220 0.01224 -0.02183 26 27 28 29 30 26 11 H 1S 0.85622 27 12 C 1S 0.00095 1.08235 28 1PX 0.00278 -0.04217 1.03801 29 1PY 0.00220 0.01949 -0.03328 1.00225 30 1PZ -0.01223 -0.01424 -0.01904 0.02134 1.13447 31 13 H 1S -0.02183 0.51043 -0.59314 0.38426 0.45524 32 14 H 1S 0.06238 0.49998 -0.18002 0.06976 -0.81965 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.02226 0.85622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.00000 1.04221 3 1PY 0.00000 0.00000 0.99233 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10378 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04213 7 1PY 0.00000 0.99240 8 1PZ 0.00000 0.00000 1.02859 9 3 C 1S 0.00000 0.00000 0.00000 1.11354 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97400 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05068 12 1PZ 0.00000 0.99192 13 4 C 1S 0.00000 0.00000 1.11355 14 1PX 0.00000 0.00000 0.00000 0.97398 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05070 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99192 17 5 H 1S 0.00000 0.85856 18 6 H 1S 0.00000 0.00000 0.85856 19 7 H 1S 0.00000 0.00000 0.00000 0.86605 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08235 22 1PX 0.00000 1.03794 23 1PY 0.00000 0.00000 1.00233 24 1PZ 0.00000 0.00000 0.00000 1.13445 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86505 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85622 27 12 C 1S 0.00000 1.08235 28 1PX 0.00000 0.00000 1.03801 29 1PY 0.00000 0.00000 0.00000 1.00225 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13447 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86504 32 14 H 1S 0.00000 0.85622 Gross orbital populations: 1 1 1 C 1S 1.10377 2 1PX 1.04221 3 1PY 0.99233 4 1PZ 1.02859 5 2 C 1S 1.10378 6 1PX 1.04213 7 1PY 0.99240 8 1PZ 1.02859 9 3 C 1S 1.11354 10 1PX 0.97400 11 1PY 1.05068 12 1PZ 0.99192 13 4 C 1S 1.11355 14 1PX 0.97398 15 1PY 1.05070 16 1PZ 0.99192 17 5 H 1S 0.85856 18 6 H 1S 0.85856 19 7 H 1S 0.86605 20 8 H 1S 0.86606 21 9 C 1S 1.08235 22 1PX 1.03794 23 1PY 1.00233 24 1PZ 1.13445 25 10 H 1S 0.86505 26 11 H 1S 0.85622 27 12 C 1S 1.08235 28 1PX 1.03801 29 1PY 1.00225 30 1PZ 1.13447 31 13 H 1S 0.86504 32 14 H 1S 0.85622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858560 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257082 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.865045 0.000000 14 H 0.000000 0.856218 Mulliken charges: 1 1 C -0.166899 2 C -0.166903 3 C -0.130145 4 C -0.130150 5 H 0.141444 6 H 0.141440 7 H 0.133948 8 H 0.133945 9 C -0.257070 10 H 0.134954 11 H 0.143780 12 C -0.257082 13 H 0.134955 14 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025455 2 C -0.025463 3 C 0.003803 4 C 0.003795 9 C 0.021664 12 C 0.021656 APT charges: 1 1 C -0.193154 2 C -0.193151 3 C -0.114415 4 C -0.114431 5 H 0.161464 6 H 0.161453 7 H 0.156625 8 H 0.156621 9 C -0.292187 10 H 0.140277 11 H 0.141414 12 C -0.292219 13 H 0.140282 14 H 0.141423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031690 2 C -0.031698 3 C 0.042210 4 C 0.042190 9 C -0.010496 12 C -0.010514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7504 Y= -0.0004 Z= 0.0002 Tot= 0.7504 N-N= 1.329116464697D+02 E-N=-2.262877454952D+02 KE=-1.967731126033D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075165 -1.083080 2 O -0.950916 -0.960653 3 O -0.947158 -0.948094 4 O -0.796336 -0.790573 5 O -0.758343 -0.750706 6 O -0.632444 -0.618348 7 O -0.606672 -0.625516 8 O -0.556745 -0.567571 9 O -0.531732 -0.461634 10 O -0.512117 -0.499116 11 O -0.486492 -0.475843 12 O -0.464955 -0.475972 13 O -0.429320 -0.414622 14 O -0.413622 -0.410155 15 O -0.411961 -0.412552 16 O -0.324094 -0.344218 17 V 0.021344 -0.265261 18 V 0.079945 -0.225134 19 V 0.146759 -0.177305 20 V 0.154979 -0.185514 21 V 0.170063 -0.184981 22 V 0.180741 -0.164206 23 V 0.201129 -0.229367 24 V 0.210972 -0.180791 25 V 0.212586 -0.222854 26 V 0.221170 -0.228052 27 V 0.224215 -0.209743 28 V 0.229496 -0.228388 29 V 0.232621 -0.218972 30 V 0.236216 -0.211584 31 V 0.241563 -0.159642 32 V 0.241752 -0.195354 Total kinetic energy from orbitals=-1.967731126033D+01 Exact polarizability: 58.333 -0.001 57.146 0.001 0.106 20.315 Approx polarizability: 45.761 0.003 38.548 0.000 0.675 13.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9789 -2.5491 -1.3540 0.0107 0.0563 0.4039 Low frequencies --- 120.2175 268.2278 437.7685 Diagonal vibrational polarizability: 2.9435420 2.0003140 7.3825083 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.2174 268.2278 437.7685 Red. masses -- 1.7159 2.1101 1.9536 Frc consts -- 0.0146 0.0894 0.2206 IR Inten -- 0.4879 0.3590 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 0.01 -0.01 0.12 0.01 -0.02 0.17 2 6 -0.02 -0.01 0.08 -0.01 -0.01 0.12 0.01 0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 -0.01 0.12 4 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 0.01 -0.12 5 1 -0.03 0.03 -0.23 0.03 0.00 0.18 0.04 -0.08 0.55 6 1 -0.03 -0.03 0.23 -0.03 0.00 0.18 0.04 0.08 -0.55 7 1 -0.05 -0.02 0.17 0.04 0.04 -0.49 -0.03 -0.02 0.21 8 1 -0.05 0.02 -0.17 -0.04 0.04 -0.49 -0.03 0.02 -0.21 9 6 0.03 0.04 0.14 0.03 0.00 0.05 0.00 0.01 0.00 10 1 -0.12 -0.04 0.42 -0.10 0.00 0.26 -0.12 0.01 0.18 11 1 0.28 0.25 0.22 0.29 0.03 0.12 0.21 0.04 0.07 12 6 0.03 -0.04 -0.14 -0.03 0.00 0.05 0.00 -0.01 0.00 13 1 -0.12 0.04 -0.42 0.10 0.00 0.26 -0.12 -0.01 -0.18 14 1 0.28 -0.25 -0.22 -0.29 0.03 0.12 0.21 -0.04 -0.07 4 5 6 A A A Frequencies -- 493.9337 550.5382 711.6108 Red. masses -- 3.7277 5.9371 1.3250 Frc consts -- 0.5358 1.0602 0.3953 IR Inten -- 7.3186 0.5003 88.5209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 -0.07 0.05 -0.02 2 6 0.15 0.14 0.02 -0.22 0.03 -0.01 0.07 0.05 -0.02 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 0.03 -0.03 -0.01 4 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 -0.03 -0.03 -0.01 5 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 -0.06 -0.01 0.26 6 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 0.06 -0.01 0.26 7 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 -0.08 -0.07 0.36 8 1 0.05 0.06 -0.26 0.06 -0.36 0.12 0.08 -0.07 0.36 9 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 -0.01 -0.03 -0.06 10 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 -0.19 -0.10 0.30 11 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 0.30 0.19 0.07 12 6 0.17 -0.17 0.06 0.19 0.05 0.04 0.01 -0.03 -0.06 13 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 0.19 -0.10 0.30 14 1 0.34 -0.31 -0.02 0.23 0.01 0.02 -0.30 0.19 0.07 7 8 9 A A A Frequencies -- 794.9141 824.6347 897.5070 Red. masses -- 1.4095 1.2475 3.1171 Frc consts -- 0.5248 0.4998 1.4794 IR Inten -- 37.9303 1.2209 2.3207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.05 -0.01 -0.01 0.06 0.15 -0.09 0.00 2 6 0.05 0.03 0.05 -0.01 0.01 -0.06 -0.15 -0.09 0.00 3 6 0.00 -0.06 0.06 0.00 0.02 -0.05 0.01 0.18 0.05 4 6 0.00 -0.06 0.06 0.00 -0.02 0.05 -0.01 0.18 0.05 5 1 -0.10 0.10 -0.54 -0.02 0.02 -0.16 0.11 -0.09 -0.19 6 1 0.10 0.10 -0.54 -0.02 -0.02 0.16 -0.11 -0.09 -0.19 7 1 -0.01 -0.02 -0.27 -0.07 -0.05 0.60 0.04 0.17 -0.05 8 1 0.01 -0.02 -0.27 -0.07 0.05 -0.60 -0.04 0.17 -0.05 9 6 0.03 0.01 -0.06 0.02 0.00 0.06 -0.13 -0.09 -0.06 10 1 -0.02 -0.09 0.11 0.14 0.01 -0.14 -0.26 -0.27 0.34 11 1 0.11 0.26 0.01 -0.22 -0.01 -0.02 0.09 0.23 0.06 12 6 -0.03 0.01 -0.06 0.02 0.00 -0.06 0.13 -0.09 -0.06 13 1 0.02 -0.09 0.11 0.14 -0.01 0.14 0.26 -0.27 0.34 14 1 -0.11 0.26 0.01 -0.22 0.01 0.02 -0.09 0.23 0.06 10 11 12 A A A Frequencies -- 949.3472 952.7309 977.6824 Red. masses -- 1.3630 1.6760 2.3257 Frc consts -- 0.7237 0.8963 1.3098 IR Inten -- 0.9278 1.0228 6.0604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.08 -0.03 0.02 -0.12 -0.03 -0.01 0.10 2 6 0.02 0.01 -0.08 -0.03 -0.02 0.12 -0.03 0.01 -0.10 3 6 -0.01 -0.02 0.09 -0.03 -0.03 0.00 -0.07 -0.08 0.06 4 6 0.01 -0.02 0.09 -0.03 0.03 0.00 -0.07 0.08 -0.06 5 1 0.03 -0.06 0.43 0.02 -0.07 0.57 -0.13 -0.05 -0.39 6 1 -0.03 -0.05 0.43 0.02 0.07 -0.57 -0.13 0.05 0.39 7 1 0.03 0.04 -0.50 -0.12 -0.04 0.04 -0.26 -0.05 -0.29 8 1 -0.03 0.04 -0.50 -0.12 0.04 -0.03 -0.26 0.05 0.29 9 6 0.00 0.00 -0.01 0.07 0.06 0.06 0.13 0.13 -0.01 10 1 0.03 -0.09 0.04 0.19 0.09 -0.19 0.12 0.24 -0.17 11 1 -0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 12 6 0.00 0.00 -0.01 0.07 -0.06 -0.06 0.13 -0.13 0.01 13 1 -0.03 -0.09 0.04 0.19 -0.09 0.19 0.12 -0.24 0.17 14 1 0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 13 14 15 A A A Frequencies -- 1034.1259 1045.0901 1076.0704 Red. masses -- 2.1964 1.7770 2.4790 Frc consts -- 1.3839 1.1435 1.6913 IR Inten -- 1.4540 13.8564 1.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.05 0.02 -0.01 -0.12 0.18 0.04 2 6 0.01 0.00 -0.05 -0.05 0.02 -0.01 -0.12 -0.18 -0.04 3 6 0.02 0.03 0.13 -0.06 -0.11 -0.01 0.00 -0.11 -0.02 4 6 0.02 -0.03 -0.13 0.06 -0.11 -0.01 0.00 0.11 0.02 5 1 0.05 0.11 -0.08 0.22 0.35 0.02 -0.08 0.23 0.01 6 1 0.05 -0.11 0.08 -0.22 0.35 0.02 -0.08 -0.23 -0.01 7 1 0.21 0.08 -0.34 -0.10 -0.08 -0.03 0.56 -0.10 0.08 8 1 0.21 -0.08 0.34 0.10 -0.08 -0.03 0.56 0.10 -0.08 9 6 -0.04 -0.06 0.16 -0.13 0.03 0.01 0.06 -0.04 -0.01 10 1 0.22 -0.14 -0.16 -0.34 0.37 0.05 0.09 -0.08 -0.01 11 1 -0.40 -0.09 0.01 -0.10 0.08 0.01 0.15 -0.05 0.02 12 6 -0.04 0.06 -0.16 0.13 0.03 0.01 0.06 0.04 0.01 13 1 0.22 0.14 0.16 0.34 0.37 0.05 0.09 0.08 0.01 14 1 -0.40 0.09 -0.01 0.10 0.08 0.01 0.15 0.05 -0.02 16 17 18 A A A Frequencies -- 1132.1543 1147.0298 1174.0648 Red. masses -- 1.1552 1.1383 1.2085 Frc consts -- 0.8724 0.8824 0.9815 IR Inten -- 5.2711 2.0196 0.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 0.04 0.01 0.00 4 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 0.04 -0.01 0.00 5 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 0.28 0.58 0.03 6 1 -0.05 0.08 0.02 -0.05 0.13 0.01 0.28 -0.57 -0.03 7 1 -0.04 -0.03 0.11 0.09 0.00 0.01 -0.09 -0.01 0.00 8 1 0.04 -0.03 0.11 0.09 0.00 -0.01 -0.09 0.01 0.00 9 6 -0.02 0.00 0.05 0.00 -0.04 0.06 -0.04 0.07 0.00 10 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 -0.14 0.22 0.01 11 1 -0.34 0.48 0.01 0.11 -0.45 0.03 -0.05 -0.03 -0.01 12 6 0.02 0.00 0.05 0.00 0.04 -0.06 -0.04 -0.07 0.00 13 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 -0.14 -0.22 -0.01 14 1 0.34 0.48 0.01 0.11 0.45 -0.03 -0.05 0.03 0.01 19 20 21 A A A Frequencies -- 1202.5750 1210.6552 1262.3978 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9060 1.0474 IR Inten -- 1.1084 3.4201 16.8701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 5 1 -0.16 -0.33 -0.03 0.06 0.14 0.01 0.01 0.02 0.00 6 1 0.16 -0.33 -0.03 0.06 -0.14 -0.01 -0.01 0.02 0.00 7 1 -0.57 -0.01 -0.05 -0.32 -0.03 -0.02 0.04 0.01 0.00 8 1 0.57 -0.01 -0.05 -0.32 0.02 0.02 -0.04 0.01 0.00 9 6 0.00 0.01 0.01 0.00 -0.03 0.02 -0.06 -0.03 0.02 10 1 -0.05 0.14 -0.04 0.21 -0.30 -0.02 0.20 0.10 -0.43 11 1 -0.03 0.10 0.01 0.28 -0.39 0.05 0.43 0.21 0.16 12 6 0.00 0.01 0.01 0.00 0.03 -0.02 0.06 -0.03 0.02 13 1 0.05 0.14 -0.04 0.21 0.30 0.02 -0.20 0.10 -0.43 14 1 0.03 0.10 0.01 0.28 0.39 -0.05 -0.43 0.21 0.16 22 23 24 A A A Frequencies -- 1266.2893 1301.7079 1311.5452 Red. masses -- 1.1002 2.5192 1.2959 Frc consts -- 1.0394 2.5150 1.3134 IR Inten -- 35.8962 11.1296 0.8655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 0.01 2 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 0.01 3 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 -0.01 4 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 -0.01 5 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 -0.20 -0.41 -0.03 6 1 -0.02 0.03 0.00 -0.12 0.24 0.03 0.21 -0.41 -0.03 7 1 0.00 0.00 0.00 0.41 0.06 0.06 0.40 0.00 0.05 8 1 0.00 0.00 0.00 0.41 -0.06 -0.06 -0.40 0.00 0.05 9 6 0.05 0.03 -0.02 -0.10 0.23 0.00 0.01 -0.04 0.01 10 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 -0.14 0.21 -0.01 11 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 -0.11 0.18 -0.01 12 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 -0.01 -0.04 0.01 13 1 -0.16 0.19 -0.44 0.19 0.17 0.08 0.14 0.21 -0.01 14 1 -0.36 0.30 0.14 0.21 0.27 -0.03 0.11 0.18 -0.01 25 26 27 A A A Frequencies -- 1353.4501 1376.3467 1755.2823 Red. masses -- 1.9346 2.4284 9.2174 Frc consts -- 2.0880 2.7103 16.7322 IR Inten -- 16.8114 1.5719 4.8030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.20 0.02 0.31 0.30 0.00 2 6 0.02 -0.04 0.00 -0.02 -0.20 -0.02 0.31 -0.30 0.00 3 6 0.08 0.06 0.01 0.14 0.04 0.02 -0.39 0.18 -0.02 4 6 -0.08 0.06 0.01 0.14 -0.04 -0.02 -0.39 -0.18 0.02 5 1 0.13 0.26 0.02 -0.23 -0.29 -0.02 0.22 0.04 -0.02 6 1 -0.13 0.26 0.02 -0.23 0.29 0.02 0.23 -0.04 0.02 7 1 -0.04 0.03 0.01 -0.52 -0.01 -0.06 0.00 0.18 0.03 8 1 0.04 0.03 0.01 -0.52 0.01 0.06 0.00 -0.18 -0.03 9 6 0.14 -0.11 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 10 1 -0.20 0.45 -0.09 -0.08 0.10 0.00 0.10 -0.14 -0.06 11 1 -0.14 0.31 -0.01 -0.06 0.07 -0.01 0.06 -0.05 0.04 12 6 -0.14 -0.11 0.00 -0.04 0.00 -0.01 0.04 0.00 0.01 13 1 0.20 0.45 -0.09 -0.08 -0.10 0.00 0.10 0.14 0.06 14 1 0.14 0.31 -0.01 -0.06 -0.07 0.01 0.06 0.05 -0.04 28 29 30 A A A Frequencies -- 1776.8010 2657.4121 2675.8723 Red. masses -- 9.0374 1.0776 1.0881 Frc consts -- 16.8101 4.4834 4.5903 IR Inten -- 3.3383 1.7919 78.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 10 1 0.08 -0.09 -0.07 0.32 0.21 0.20 -0.36 -0.23 -0.22 11 1 0.05 -0.05 0.03 -0.15 -0.06 0.53 0.15 0.07 -0.49 12 6 -0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 13 1 -0.08 -0.09 -0.07 0.33 -0.21 -0.20 0.35 -0.23 -0.22 14 1 -0.05 -0.05 0.03 -0.16 0.07 -0.53 -0.15 0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0666 2738.0611 2748.4352 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6436 4.6193 4.7586 IR Inten -- 16.6641 55.0328 79.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 -0.05 6 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 -0.06 7 1 0.00 0.06 0.01 0.00 0.07 0.01 -0.02 0.57 0.06 8 1 0.00 0.06 0.00 0.00 -0.08 -0.01 0.02 0.56 0.06 9 6 0.03 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 10 1 -0.36 -0.23 -0.26 0.40 0.26 0.29 0.04 0.02 0.03 11 1 -0.11 -0.04 0.45 0.10 0.04 -0.43 0.00 0.00 -0.01 12 6 -0.03 0.03 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 13 1 0.38 -0.24 -0.28 0.39 -0.25 -0.28 -0.04 0.02 0.03 14 1 0.11 -0.05 0.47 0.09 -0.04 0.41 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 2752.0038 2759.9991 2769.2014 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7694 4.8205 4.8857 IR Inten -- 70.0679 93.2819 68.0439 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 2 6 0.03 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 5 1 -0.31 0.15 0.05 0.51 -0.25 -0.08 0.55 -0.27 -0.08 6 1 -0.31 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 7 1 -0.03 0.60 0.06 0.02 -0.41 -0.04 -0.01 0.34 0.04 8 1 -0.02 -0.61 -0.06 -0.02 -0.41 -0.04 -0.01 -0.34 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.02 -0.03 -0.02 -0.02 -0.02 -0.04 -0.03 -0.03 11 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.04 0.03 0.03 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03181 360.31032 681.98303 X 1.00000 0.00076 0.00000 Y -0.00076 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24039 0.12700 Rotational constants (GHZ): 5.08332 5.00885 2.64631 Zero-point vibrational energy 300518.4 (Joules/Mol) 71.82562 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.97 385.92 629.85 710.66 792.10 (Kelvin) 1023.85 1143.70 1186.46 1291.31 1365.90 1370.77 1406.67 1487.87 1503.65 1548.22 1628.92 1650.32 1689.22 1730.24 1741.86 1816.31 1821.91 1872.86 1887.02 1947.31 1980.25 2525.46 2556.42 3823.42 3849.98 3938.02 3939.45 3954.38 3959.51 3971.02 3984.26 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085829 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.545 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332342D-39 -39.478415 -90.902409 Total V=0 0.147933D+14 13.170065 30.325196 Vib (Bot) 0.111630D-51 -51.952220 -119.624407 Vib (Bot) 1 0.169981D+01 0.230401 0.530519 Vib (Bot) 2 0.721162D+00 -0.141967 -0.326892 Vib (Bot) 3 0.395592D+00 -0.402752 -0.927372 Vib (Bot) 4 0.334531D+00 -0.475564 -1.095027 Vib (Bot) 5 0.284906D+00 -0.545299 -1.255597 Vib (V=0) 0.496890D+01 0.696260 1.603199 Vib (V=0) 1 0.227183D+01 0.356375 0.820584 Vib (V=0) 2 0.137754D+01 0.139104 0.320298 Vib (V=0) 3 0.113757D+01 0.055977 0.128893 Vib (V=0) 4 0.110159D+01 0.042020 0.096755 Vib (V=0) 5 0.107547D+01 0.031600 0.072762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105732D+06 5.024205 11.568660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007120 0.000009431 -0.000006306 2 6 -0.000017348 0.000008594 -0.000001123 3 6 -0.000009458 -0.000007242 -0.000006147 4 6 0.000027422 0.000005979 -0.000005638 5 1 -0.000003531 -0.000002100 0.000003816 6 1 0.000003875 -0.000001707 0.000003256 7 1 0.000003804 0.000002118 0.000000825 8 1 -0.000001228 -0.000006218 0.000003552 9 6 -0.000008320 -0.000034662 0.000003113 10 1 -0.000003382 0.000007253 -0.000000011 11 1 0.000000417 0.000001860 -0.000007068 12 6 0.000038241 0.000029333 0.000017220 13 1 -0.000013286 -0.000006589 -0.000002719 14 1 -0.000010087 -0.000006051 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038241 RMS 0.000012029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019629 RMS 0.000005082 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00097 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03940 0.07338 0.07927 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24754 0.25234 0.25329 Eigenvalues --- 0.25399 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34114 0.37319 0.39321 0.42066 0.67515 Eigenvalues --- 0.72979 Angle between quadratic step and forces= 71.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012534 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76789 0.00000 0.00000 0.00001 0.00001 2.76790 R2 2.53651 0.00002 0.00000 0.00003 0.00003 2.53654 R3 2.05446 0.00000 0.00000 0.00002 0.00002 2.05447 R4 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R5 2.05450 0.00000 0.00000 -0.00003 -0.00003 2.05447 R6 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R7 2.83796 0.00001 0.00000 0.00005 0.00005 2.83801 R8 2.05386 0.00001 0.00000 0.00003 0.00003 2.05388 R9 2.83807 -0.00001 0.00000 -0.00005 -0.00005 2.83801 R10 2.09252 -0.00001 0.00000 -0.00003 -0.00003 2.09249 R11 2.10146 0.00001 0.00000 0.00002 0.00002 2.10148 R12 2.91124 0.00002 0.00000 0.00009 0.00009 2.91133 R13 2.09255 -0.00001 0.00000 -0.00006 -0.00006 2.09249 R14 2.10152 -0.00001 0.00000 -0.00004 -0.00004 2.10148 A1 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A4 2.10506 -0.00001 0.00000 -0.00006 -0.00006 2.10500 A5 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 A6 2.13628 0.00000 0.00000 0.00003 0.00003 2.13631 A7 2.13622 0.00000 0.00000 0.00003 0.00003 2.13625 A8 2.12764 0.00001 0.00000 0.00003 0.00003 2.12768 A9 2.01888 -0.00001 0.00000 -0.00006 -0.00006 2.01882 A10 2.13629 0.00000 0.00000 -0.00004 -0.00004 2.13625 A11 2.12766 0.00000 0.00000 0.00001 0.00001 2.12768 A12 2.01879 0.00000 0.00000 0.00003 0.00003 2.01882 A13 1.92571 0.00000 0.00000 0.00006 0.00006 1.92577 A14 1.88451 0.00000 0.00000 0.00003 0.00003 1.88455 A15 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97862 A16 1.84827 0.00000 0.00000 0.00006 0.00006 1.84832 A17 1.90971 0.00000 0.00000 -0.00006 -0.00006 1.90965 A18 1.91227 0.00000 0.00000 -0.00003 -0.00003 1.91224 A19 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A20 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A21 1.88458 0.00000 0.00000 -0.00004 -0.00004 1.88455 A22 1.90967 0.00000 0.00000 -0.00002 -0.00002 1.90965 A23 1.91228 0.00000 0.00000 -0.00004 -0.00004 1.91224 A24 1.84811 0.00001 0.00000 0.00021 0.00021 1.84832 D1 -0.18593 0.00000 0.00000 -0.00003 -0.00003 -0.18596 D2 2.95318 0.00000 0.00000 0.00000 0.00000 2.95318 D3 2.95331 0.00000 0.00000 -0.00013 -0.00013 2.95318 D4 -0.19077 0.00000 0.00000 -0.00009 -0.00009 -0.19086 D5 -3.13550 0.00000 0.00000 -0.00009 -0.00009 -3.13560 D6 -0.02729 0.00000 0.00000 -0.00003 -0.00003 -0.02732 D7 0.00857 0.00000 0.00000 0.00001 0.00001 0.00858 D8 3.11678 0.00000 0.00000 0.00007 0.00007 3.11686 D9 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13560 D10 -0.02724 0.00000 0.00000 -0.00008 -0.00008 -0.02732 D11 0.00862 0.00000 0.00000 -0.00004 -0.00004 0.00858 D12 3.11697 0.00000 0.00000 -0.00011 -0.00011 3.11686 D13 0.40849 0.00000 0.00000 0.00021 0.00021 0.40870 D14 2.55735 0.00000 0.00000 0.00012 0.00012 2.55746 D15 -1.71358 0.00000 0.00000 0.00034 0.00034 -1.71324 D16 -2.76424 0.00000 0.00000 0.00014 0.00014 -2.76410 D17 -0.61539 0.00000 0.00000 0.00005 0.00005 -0.61534 D18 1.39687 0.00000 0.00000 0.00027 0.00027 1.39714 D19 2.55736 0.00000 0.00000 0.00010 0.00010 2.55746 D20 -1.71347 0.00000 0.00000 0.00022 0.00022 -1.71324 D21 0.40853 0.00000 0.00000 0.00017 0.00017 0.40870 D22 -0.61550 0.00000 0.00000 0.00016 0.00016 -0.61534 D23 1.39686 0.00000 0.00000 0.00028 0.00028 1.39714 D24 -2.76433 0.00000 0.00000 0.00023 0.00023 -2.76410 D25 -0.56959 0.00000 0.00000 -0.00023 -0.00023 -0.56983 D26 -2.72730 0.00000 0.00000 -0.00014 -0.00014 -2.72744 D27 1.53689 0.00000 0.00000 -0.00036 -0.00036 1.53653 D28 -2.72721 0.00000 0.00000 -0.00023 -0.00023 -2.72744 D29 1.39827 0.00000 0.00000 -0.00014 -0.00014 1.39813 D30 -0.62072 0.00000 0.00000 -0.00036 -0.00036 -0.62108 D31 1.53678 0.00000 0.00000 -0.00025 -0.00025 1.53653 D32 -0.62092 0.00000 0.00000 -0.00016 -0.00016 -0.62108 D33 -2.63991 0.00000 0.00000 -0.00038 -0.00038 -2.64029 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.709669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.112 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6064 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9905 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.403 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6109 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9889 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.4001 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.3965 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.905 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.6733 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.4004 -DE/DX = 0.0 ! ! A11 A(1,4,9) 121.9061 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.6681 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.3348 -DE/DX = 0.0 ! ! A14 A(4,9,11) 107.9746 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.3695 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8979 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4181 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5649 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3704 -DE/DX = 0.0 ! ! A20 A(3,12,13) 110.3396 -DE/DX = 0.0 ! ! A21 A(3,12,14) 107.9786 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4158 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5658 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.889 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -10.6529 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 169.2047 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.2123 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.93 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.6511 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.5636 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.4911 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 178.5786 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.6563 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.5609 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.494 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 178.5893 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 23.4048 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 146.5252 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -98.1809 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) -158.3795 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -35.2591 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 80.0348 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 146.5259 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -98.1745 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 23.4068 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -35.2656 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 80.034 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -158.3847 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) -32.6352 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -156.2627 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 88.0575 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -156.2575 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 80.1151 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.5647 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 88.0513 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.5761 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -151.2559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C6H8|CH3114|08-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cyclo hexadiene_optfreq_min_pm6_MOs||0,1|C,-1.271675,-0.727186,0.080381|C,-1 .270764,0.728672,-0.080356|C,-0.120095,1.419089,-0.048761|C,-0.121827, -1.418943,0.048791|H,-2.236338,-1.206891,0.226161|H,-2.234846,1.20955, -0.226281|H,-0.086201,2.499776,-0.1594|H,-0.089134,-2.499667,0.159333| C,1.20167,-0.748552,-0.184561|H,2.000667,-1.267471,0.379772|H,1.461622 ,-0.867058,-1.259281|C,1.202558,0.747141,0.184541|H,2.002238,1.265069, -0.37977|H,1.462794,0.865366,1.259255||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0310462|RMSD=8.550e-010|RMSF=1.203e-005|ZeroPoint=0.1144614|T hermal=0.1198403|Dipole=0.2952417,-0.0001699,-0.0000609|DipoleDeriv=-0 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 18:34:07 2017.