Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8580. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\ SUCCESS\cyclohexene_optimisation_attempt4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5714 -1.17499 -0.37146 C 0.57144 -1.17498 0.37147 C 1.55701 -0.20578 -0.18792 C 0.7716 1.13538 0.11496 C -0.77164 1.13536 -0.11495 C -1.55702 -0.20583 0.18791 H 2.53585 -0.20413 0.31301 H 0.58828 -1.34402 1.4411 H -0.58821 -1.34403 -1.4411 H 0.96569 1.40151 1.16979 H 1.21582 1.9342 -0.50271 H -1.21588 1.93416 0.50272 H -0.96573 1.4015 -1.16979 H -1.74184 -0.31499 1.2689 H -2.53585 -0.20419 -0.31303 H 1.74182 -0.31494 -1.26891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3631 estimate D2E/DX2 ! ! R2 R(1,6) 1.4912 estimate D2E/DX2 ! ! R3 R(1,9) 1.083 estimate D2E/DX2 ! ! R4 R(2,3) 1.4912 estimate D2E/DX2 ! ! R5 R(2,8) 1.083 estimate D2E/DX2 ! ! R6 R(3,4) 1.5834 estimate D2E/DX2 ! ! R7 R(3,7) 1.0996 estimate D2E/DX2 ! ! R8 R(3,16) 1.1021 estimate D2E/DX2 ! ! R9 R(4,5) 1.5603 estimate D2E/DX2 ! ! R10 R(4,10) 1.1051 estimate D2E/DX2 ! ! R11 R(4,11) 1.1032 estimate D2E/DX2 ! ! R12 R(5,6) 1.5835 estimate D2E/DX2 ! ! R13 R(5,12) 1.1032 estimate D2E/DX2 ! ! R14 R(5,13) 1.1051 estimate D2E/DX2 ! ! R15 R(6,14) 1.1021 estimate D2E/DX2 ! ! R16 R(6,15) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4694 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.4563 estimate D2E/DX2 ! ! A3 A(6,1,9) 117.494 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4679 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.4574 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4944 estimate D2E/DX2 ! ! A7 A(2,3,4) 98.6802 estimate D2E/DX2 ! ! A8 A(2,3,7) 114.7365 estimate D2E/DX2 ! ! A9 A(2,3,16) 114.4819 estimate D2E/DX2 ! ! A10 A(4,3,7) 110.6792 estimate D2E/DX2 ! ! A11 A(4,3,16) 110.774 estimate D2E/DX2 ! ! A12 A(7,3,16) 107.3202 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.5423 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.4242 estimate D2E/DX2 ! ! A15 A(3,4,11) 107.8477 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.3229 estimate D2E/DX2 ! ! A17 A(5,4,11) 108.4086 estimate D2E/DX2 ! ! A18 A(10,4,11) 106.8185 estimate D2E/DX2 ! ! A19 A(4,5,6) 117.5423 estimate D2E/DX2 ! ! A20 A(4,5,12) 108.4089 estimate D2E/DX2 ! ! A21 A(4,5,13) 108.3229 estimate D2E/DX2 ! ! A22 A(6,5,12) 107.8477 estimate D2E/DX2 ! ! A23 A(6,5,13) 107.4239 estimate D2E/DX2 ! ! A24 A(12,5,13) 106.8187 estimate D2E/DX2 ! ! A25 A(1,6,5) 98.6798 estimate D2E/DX2 ! ! A26 A(1,6,14) 114.4818 estimate D2E/DX2 ! ! A27 A(1,6,15) 114.7376 estimate D2E/DX2 ! ! A28 A(5,6,14) 110.7734 estimate D2E/DX2 ! ! A29 A(5,6,15) 110.6792 estimate D2E/DX2 ! ! A30 A(14,6,15) 107.3201 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -92.1456 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 54.7096 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 54.7097 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -158.4351 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 66.8308 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -50.7979 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -175.5459 estimate D2E/DX2 ! ! D8 D(9,1,6,5) -82.2225 estimate D2E/DX2 ! ! D9 D(9,1,6,14) 160.1488 estimate D2E/DX2 ! ! D10 D(9,1,6,15) 35.4008 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 66.8313 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -175.5455 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -50.7982 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -82.2222 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 35.401 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 160.1483 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -40.3257 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 82.0371 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -163.1509 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -160.9942 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -38.6314 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 76.1806 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 80.0899 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -157.5473 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -42.7353 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 34.4099 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 156.9491 estimate D2E/DX2 ! ! D28 D(3,4,5,13) -87.491 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -87.4914 estimate D2E/DX2 ! ! D30 D(10,4,5,12) 35.0477 estimate D2E/DX2 ! ! D31 D(10,4,5,13) 150.6077 estimate D2E/DX2 ! ! D32 D(11,4,5,6) 156.9489 estimate D2E/DX2 ! ! D33 D(11,4,5,12) -80.5119 estimate D2E/DX2 ! ! D34 D(11,4,5,13) 35.048 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -40.324 estimate D2E/DX2 ! ! D36 D(4,5,6,14) 80.0912 estimate D2E/DX2 ! ! D37 D(4,5,6,15) -160.9934 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -163.1495 estimate D2E/DX2 ! ! D39 D(12,5,6,14) -42.7343 estimate D2E/DX2 ! ! D40 D(12,5,6,15) 76.1811 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 82.0385 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -157.5463 estimate D2E/DX2 ! ! D43 D(13,5,6,15) -38.6309 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571395 -1.174991 -0.371461 2 6 0 0.571442 -1.174980 0.371469 3 6 0 1.557010 -0.205782 -0.187919 4 6 0 0.771601 1.135376 0.114957 5 6 0 -0.771636 1.135360 -0.114951 6 6 0 -1.557015 -0.205826 0.187906 7 1 0 2.535854 -0.204125 0.313009 8 1 0 0.588277 -1.344023 1.441098 9 1 0 -0.588205 -1.344032 -1.441095 10 1 0 0.965688 1.401509 1.169793 11 1 0 1.215823 1.934195 -0.502708 12 1 0 -1.215881 1.934160 0.502722 13 1 0 -0.965729 1.401496 -1.169785 14 1 0 -1.741840 -0.314987 1.268901 15 1 0 -2.535852 -0.204190 -0.313033 16 1 0 1.741822 -0.314942 -1.268913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363093 0.000000 3 C 2.345882 1.491175 0.000000 4 C 2.716254 2.333154 1.583447 0.000000 5 C 2.333156 2.716272 2.688230 1.560269 0.000000 6 C 1.491180 2.345908 3.136622 2.688233 1.583453 7 H 3.326571 2.192006 1.099576 2.223978 3.594003 8 H 2.158421 1.083035 2.210822 2.817743 3.227691 9 H 1.083039 2.158413 2.732766 3.227667 2.817745 10 H 3.372898 2.725995 2.185504 1.105068 2.177085 11 H 3.588650 3.293385 2.189749 1.103157 2.176806 12 H 3.293384 3.588663 3.570051 2.176810 1.103157 13 H 2.726005 3.372920 3.148272 2.177085 1.105068 14 H 2.190967 2.626070 3.607861 3.122903 2.227072 15 H 2.192022 3.326598 4.094774 3.594003 2.223980 16 H 2.626038 2.190960 1.102098 2.227071 3.122895 6 7 8 9 10 6 C 0.000000 7 H 4.094781 0.000000 8 H 2.732812 2.522897 0.000000 9 H 2.210826 3.759789 3.113061 0.000000 10 H 3.148279 2.403656 2.784599 4.095035 0.000000 11 H 3.570052 2.642024 3.862500 3.857701 1.773015 12 H 2.189754 4.322473 3.857722 3.862505 2.342636 13 H 2.185504 4.127685 4.095060 2.784611 3.033809 14 H 1.102101 4.384596 2.553040 3.119918 3.207318 15 H 1.099575 5.110199 3.759837 2.522913 4.127690 16 H 3.607846 1.773484 3.119909 2.552978 3.081538 11 12 13 14 15 11 H 0.000000 12 H 2.631363 0.000000 13 H 2.342633 1.773016 0.000000 14 H 4.116453 2.433583 3.081534 0.000000 15 H 4.322468 2.642030 2.403651 1.773484 0.000000 16 H 2.433590 4.116450 3.207307 4.310035 4.384572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571395 -1.174991 -0.371461 2 6 0 0.571442 -1.174980 0.371469 3 6 0 1.557010 -0.205782 -0.187919 4 6 0 0.771601 1.135376 0.114957 5 6 0 -0.771636 1.135360 -0.114951 6 6 0 -1.557015 -0.205826 0.187906 7 1 0 2.535854 -0.204125 0.313009 8 1 0 0.588277 -1.344023 1.441098 9 1 0 -0.588205 -1.344032 -1.441095 10 1 0 0.965688 1.401509 1.169793 11 1 0 1.215823 1.934195 -0.502708 12 1 0 -1.215881 1.934160 0.502722 13 1 0 -0.965729 1.401496 -1.169785 14 1 0 -1.741840 -0.314987 1.268901 15 1 0 -2.535852 -0.204190 -0.313033 16 1 0 1.741822 -0.314942 -1.268913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2763599 4.2004348 2.7265890 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.079780248587 -2.220411211961 -0.701959353643 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 1.079868695944 -2.220390644758 0.701974882262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.942322487670 -0.388872045756 -0.355115239761 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 1.458114833291 2.145549426218 0.217237452463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.458180454848 2.145519487387 -0.217225703296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.942331933297 -0.388954594834 0.355091084131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.792069574807 -0.385740957800 0.591501492533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.111682202881 -2.539835622677 2.723280756054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.111546577390 -2.539852403957 -2.723274676066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.824886160426 2.648467873815 2.210588607572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.297572909118 3.655098480533 -0.949980239406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.297681687131 3.655032807771 0.950007106382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -1.824963017976 2.648443678815 -2.210573078953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.291600586801 -0.595238953681 2.397875585150 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 H15 Shell 15 S 6 bf 33 - 33 -4.792065791718 -0.385862814635 -0.591546435151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.291566532748 -0.595154585964 -2.397897851053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5442387493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769256655637E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09095 -0.95249 -0.92385 -0.77460 -0.73625 Alpha occ. eigenvalues -- -0.70459 -0.56712 -0.55648 -0.55602 -0.53036 Alpha occ. eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43783 -0.42909 Alpha occ. eigenvalues -- -0.41324 -0.30177 Alpha virt. eigenvalues -- 0.02253 0.13620 0.14474 0.15236 0.18095 Alpha virt. eigenvalues -- 0.18709 0.19856 0.20902 0.21050 0.22235 Alpha virt. eigenvalues -- 0.22953 0.23295 0.23442 0.23513 0.23609 Alpha virt. eigenvalues -- 0.23947 0.25424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09095 -0.95249 -0.92385 -0.77460 -0.73625 1 1 C 1S 0.37501 0.18197 -0.38076 -0.23127 0.26201 2 1PX 0.06005 -0.16934 -0.10501 -0.21667 -0.16877 3 1PY 0.10589 0.07832 0.02230 0.08883 0.01260 4 1PZ 0.07403 0.02305 -0.06551 -0.02147 -0.07415 5 2 C 1S 0.37501 -0.18199 -0.38075 -0.23127 -0.26200 6 1PX -0.06004 -0.16932 0.10502 0.21667 -0.16877 7 1PY 0.10589 -0.07832 0.02231 0.08883 -0.01261 8 1PZ -0.07404 0.02306 0.06551 0.02146 -0.07415 9 3 C 1S 0.34135 -0.47025 -0.04245 0.38620 -0.11910 10 1PX -0.11375 0.00598 0.03904 0.18961 -0.00852 11 1PY 0.00505 -0.01954 0.17213 0.02508 0.24949 12 1PZ 0.03048 -0.03078 -0.00710 -0.03826 -0.03557 13 4 C 1S 0.33819 -0.24889 0.42347 -0.14145 0.36284 14 1PX -0.04323 -0.15117 -0.08169 0.17075 0.18385 15 1PY -0.08330 0.07922 0.10697 -0.13418 0.10502 16 1PZ -0.01373 0.00538 -0.00849 -0.01972 0.03051 17 5 C 1S 0.33818 0.24893 0.42345 -0.14145 -0.36284 18 1PX 0.04324 -0.15117 0.08170 -0.17075 0.18386 19 1PY -0.08330 -0.07922 0.10698 -0.13419 -0.10502 20 1PZ 0.01373 0.00538 0.00849 0.01972 0.03051 21 6 C 1S 0.34134 0.47025 -0.04248 0.38620 0.11910 22 1PX 0.11375 0.00598 -0.03905 -0.18961 -0.00850 23 1PY 0.00506 0.01956 0.17212 0.02507 -0.24949 24 1PZ -0.03048 -0.03078 0.00710 0.03825 -0.03557 25 7 H 1S 0.11739 -0.21933 -0.00237 0.26416 -0.06809 26 8 H 1S 0.13538 -0.06786 -0.14496 -0.10096 -0.16707 27 9 H 1S 0.13538 0.06785 -0.14496 -0.10096 0.16707 28 10 H 1S 0.13850 -0.11457 0.19541 -0.07525 0.21546 29 11 H 1S 0.12493 -0.11741 0.22144 -0.07451 0.24658 30 12 H 1S 0.12493 0.11743 0.22143 -0.07451 -0.24658 31 13 H 1S 0.13849 0.11459 0.19540 -0.07525 -0.21546 32 14 H 1S 0.13564 0.19571 -0.02142 0.21280 0.04745 33 15 H 1S 0.11738 0.21933 -0.00239 0.26416 0.06809 34 16 H 1S 0.13564 -0.19571 -0.02141 0.21280 -0.04745 6 7 8 9 10 O O O O O Eigenvalues -- -0.70459 -0.56712 -0.55648 -0.55602 -0.53036 1 1 C 1S -0.25701 0.11951 0.02020 0.10454 0.13088 2 1PX 0.01056 -0.08169 0.21358 0.04335 -0.22138 3 1PY 0.01443 -0.23118 -0.18033 -0.05455 0.09432 4 1PZ 0.31622 -0.19250 0.18590 -0.18617 0.24505 5 2 C 1S 0.25702 0.11951 0.02004 -0.10456 -0.13087 6 1PX 0.01057 0.08170 -0.21350 0.04369 -0.22136 7 1PY -0.01443 -0.23118 -0.18025 0.05482 -0.09434 8 1PZ 0.31623 0.19250 -0.18619 -0.18586 0.24506 9 3 C 1S -0.15957 -0.03200 0.01204 0.03735 0.03795 10 1PX -0.07969 0.29769 0.11568 0.08078 0.45732 11 1PY 0.01445 -0.08898 -0.03488 -0.09119 0.15830 12 1PZ 0.23944 0.14684 -0.39341 0.13914 0.03133 13 4 C 1S 0.14228 -0.02788 -0.02342 -0.03520 -0.08443 14 1PX 0.03849 0.16706 0.02199 -0.08079 -0.00297 15 1PY 0.03923 0.30650 0.23075 -0.06083 0.02514 16 1PZ 0.17967 0.08429 -0.17251 0.46217 0.00293 17 5 C 1S -0.14228 -0.02789 -0.02337 0.03523 0.08443 18 1PX 0.03849 -0.16706 -0.02212 -0.08077 -0.00297 19 1PY -0.03923 0.30649 0.23085 0.06049 -0.02512 20 1PZ 0.17966 -0.08433 0.17323 0.46189 0.00293 21 6 C 1S 0.15958 -0.03200 0.01198 -0.03737 -0.03795 22 1PX -0.07970 -0.29770 -0.11557 0.08093 0.45732 23 1PY -0.01445 -0.08900 -0.03474 0.09123 -0.15829 24 1PZ 0.23943 -0.14686 0.39363 0.13852 0.03135 25 7 H 1S -0.05126 0.21687 -0.04658 0.11485 0.32556 26 8 H 1S 0.31310 0.22358 -0.09198 -0.17898 0.10511 27 9 H 1S -0.31310 0.22358 -0.09170 0.17914 -0.10510 28 10 H 1S 0.18469 0.11843 -0.08509 0.27127 -0.03281 29 11 H 1S 0.03005 0.15643 0.18231 -0.25869 -0.03071 30 12 H 1S -0.03005 0.15640 0.18271 0.25842 0.03072 31 13 H 1S -0.18469 0.11845 -0.08552 -0.27113 0.03281 32 14 H 1S 0.23033 -0.06451 0.28625 0.05893 -0.03815 33 15 H 1S 0.05127 0.21689 -0.04675 -0.11476 -0.32557 34 16 H 1S -0.23034 -0.06450 0.28615 -0.05938 0.03816 11 12 13 14 15 O O O O O Eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43783 -0.42909 1 1 C 1S 0.00733 0.05822 0.01104 0.05122 0.02575 2 1PX 0.29516 0.03954 0.03953 -0.15389 -0.22998 3 1PY -0.01257 -0.10303 0.10050 -0.03323 0.25008 4 1PZ 0.15601 -0.11483 0.36694 0.13480 0.05908 5 2 C 1S 0.00732 -0.05822 0.01106 -0.05122 0.02576 6 1PX -0.29517 0.03955 -0.03954 -0.15389 0.22997 7 1PY -0.01258 0.10306 0.10048 0.03323 0.25009 8 1PZ -0.15600 -0.11491 -0.36692 0.13479 -0.05907 9 3 C 1S -0.01959 0.03873 0.01763 0.08094 0.02919 10 1PX -0.01281 -0.04463 0.09681 -0.19183 -0.22919 11 1PY 0.29666 0.13613 -0.27885 0.34544 -0.17917 12 1PZ 0.09230 0.43447 0.12654 -0.11779 0.10347 13 4 C 1S -0.01961 -0.00762 -0.03139 0.00846 -0.06271 14 1PX 0.48379 0.05288 -0.13225 0.01449 0.25867 15 1PY -0.08711 -0.17723 0.16740 -0.41425 0.21368 16 1PZ 0.09638 -0.20749 0.24046 0.06527 -0.21675 17 5 C 1S -0.01960 0.00761 -0.03139 -0.00846 -0.06271 18 1PX -0.48379 0.05291 0.13223 0.01451 -0.25867 19 1PY -0.08711 0.17729 0.16734 0.41426 0.21367 20 1PZ -0.09639 -0.20753 -0.24042 0.06527 0.21676 21 6 C 1S -0.01960 -0.03872 0.01765 -0.08094 0.02919 22 1PX 0.01280 -0.04465 -0.09677 -0.19183 0.22919 23 1PY 0.29665 -0.13622 -0.27881 -0.34547 -0.17916 24 1PZ -0.09228 0.43444 -0.12664 -0.11780 -0.10349 25 7 H 1S 0.01361 0.14678 0.12633 -0.13776 -0.11569 26 8 H 1S -0.11956 -0.13265 -0.30037 0.06447 -0.06977 27 9 H 1S -0.11956 0.13259 -0.30040 -0.06449 -0.06978 28 10 H 1S 0.10690 -0.18780 0.17374 -0.02053 -0.13017 29 11 H 1S 0.04974 0.00224 -0.07202 -0.26684 0.27959 30 12 H 1S 0.04975 -0.00225 -0.07203 0.26684 0.27959 31 13 H 1S 0.10691 0.18783 0.17370 0.02053 -0.13018 32 14 H 1S -0.10752 0.32969 -0.06541 -0.08334 -0.08588 33 15 H 1S 0.01360 -0.14675 0.12635 0.13778 -0.11568 34 16 H 1S -0.10754 -0.32971 -0.06534 0.08333 -0.08586 16 17 18 19 20 O O V V V Eigenvalues -- -0.41324 -0.30177 0.02253 0.13620 0.14474 1 1 C 1S -0.01898 -0.04834 -0.11447 0.07341 -0.09298 2 1PX -0.15572 0.30946 0.24271 -0.11365 0.21651 3 1PY 0.03916 0.52698 0.56987 -0.00796 -0.15157 4 1PZ -0.10402 -0.21524 -0.18629 0.05708 -0.06468 5 2 C 1S -0.01897 -0.04835 0.11447 0.07339 0.09299 6 1PX 0.15572 -0.30948 0.24272 0.11363 0.21651 7 1PY 0.03916 0.52697 -0.56985 -0.00797 0.15158 8 1PZ 0.10402 0.21525 -0.18630 -0.05707 -0.06469 9 3 C 1S -0.00421 -0.05843 -0.08464 0.15389 0.04083 10 1PX -0.16910 0.13736 0.09727 -0.15695 -0.01598 11 1PY -0.10997 0.02495 0.14254 0.44565 0.47641 12 1PZ -0.25358 -0.05747 -0.04474 0.05508 -0.00770 13 4 C 1S -0.04093 -0.07797 0.03894 -0.14384 -0.21519 14 1PX 0.19432 -0.05878 0.08907 -0.15712 -0.03084 15 1PY 0.05152 0.14612 -0.10897 0.39501 0.34769 16 1PZ 0.34645 0.03317 -0.01237 0.08352 0.12512 17 5 C 1S -0.04093 -0.07797 -0.03894 -0.14387 0.21517 18 1PX -0.19432 0.05877 0.08907 0.15713 -0.03081 19 1PY 0.05153 0.14612 0.10898 0.39507 -0.34763 20 1PZ -0.34645 -0.03317 -0.01237 -0.08354 0.12511 21 6 C 1S -0.00422 -0.05843 0.08464 0.15390 -0.04080 22 1PX 0.16909 -0.13736 0.09727 0.15695 -0.01595 23 1PY -0.10997 0.02495 -0.14253 0.44572 -0.47634 24 1PZ 0.25358 0.05747 -0.04474 -0.05508 -0.00771 25 7 H 1S -0.22919 0.07073 0.00890 -0.00820 -0.03266 26 8 H 1S 0.08353 0.10693 0.02047 -0.01045 0.01558 27 9 H 1S 0.08352 0.10694 -0.02047 -0.01045 -0.01558 28 10 H 1S 0.29790 0.00878 0.00963 -0.04792 -0.05481 29 11 H 1S -0.08783 0.01652 -0.06459 -0.13061 0.00024 30 12 H 1S -0.08782 0.01652 0.06459 -0.13061 -0.00027 31 13 H 1S 0.29790 0.00878 -0.00963 -0.04793 0.05480 32 14 H 1S 0.19987 0.05363 0.05792 0.02094 -0.01779 33 15 H 1S -0.22919 0.07073 -0.00890 -0.00819 0.03266 34 16 H 1S 0.19987 0.05362 -0.05793 0.02094 0.01779 21 22 23 24 25 V V V V V Eigenvalues -- 0.15236 0.18095 0.18709 0.19856 0.20902 1 1 C 1S 0.00551 -0.03272 0.24598 0.02640 0.06942 2 1PX 0.02617 0.31676 -0.31413 0.13547 -0.01573 3 1PY -0.08414 -0.30802 0.19736 0.04229 0.01042 4 1PZ 0.02971 0.00208 0.17433 0.15054 -0.02529 5 2 C 1S -0.00551 0.03271 0.24596 -0.02642 0.06944 6 1PX 0.02617 0.31673 0.31415 0.13546 0.01570 7 1PY 0.08414 0.30802 0.19737 -0.04230 0.01044 8 1PZ 0.02971 0.00209 -0.17432 0.15054 0.02523 9 3 C 1S -0.02626 -0.20441 -0.18407 -0.03177 -0.02851 10 1PX 0.10884 0.34149 0.34738 0.14202 0.20904 11 1PY -0.10149 0.03065 0.18470 0.00538 0.04929 12 1PZ 0.00571 -0.16955 -0.21185 0.21376 0.31988 13 4 C 1S -0.19455 0.15265 0.05344 0.07478 0.02351 14 1PX 0.62784 -0.05765 0.03658 -0.12656 -0.03543 15 1PY -0.02306 -0.18644 -0.08396 -0.15275 -0.06677 16 1PZ 0.09836 -0.15866 -0.06405 0.26303 0.21682 17 5 C 1S 0.19456 -0.15265 0.05343 -0.07479 0.02350 18 1PX 0.62783 -0.05765 -0.03659 -0.12656 0.03542 19 1PY 0.02306 0.18643 -0.08396 0.15275 -0.06672 20 1PZ 0.09837 -0.15866 0.06405 0.26303 -0.21674 21 6 C 1S 0.02626 0.20442 -0.18408 0.03178 -0.02850 22 1PX 0.10883 0.34150 -0.34737 0.14204 -0.20903 23 1PY 0.10148 -0.03065 0.18469 -0.00538 0.04929 24 1PZ 0.00571 -0.16955 0.21185 0.21376 -0.31994 25 7 H 1S -0.13524 -0.07657 -0.07509 -0.21691 -0.31877 26 8 H 1S -0.01585 0.01615 -0.00200 -0.15275 -0.09082 27 9 H 1S 0.01585 -0.01614 -0.00200 0.15276 -0.09087 28 10 H 1S -0.07394 0.11020 0.04627 -0.27969 -0.21029 29 11 H 1S -0.04557 -0.07703 -0.04568 0.26609 0.17012 30 12 H 1S 0.04558 0.07704 -0.04568 -0.26609 0.17004 31 13 H 1S 0.07394 -0.11020 0.04627 0.27969 -0.21021 32 14 H 1S -0.01153 0.06982 -0.11274 -0.23676 0.32963 33 15 H 1S 0.13524 0.07656 -0.07506 0.21693 -0.31880 34 16 H 1S 0.01154 -0.06981 -0.11273 0.23675 0.32958 26 27 28 29 30 V V V V V Eigenvalues -- 0.21050 0.22235 0.22953 0.23295 0.23442 1 1 C 1S -0.06207 0.01166 -0.34061 0.07130 0.05850 2 1PX -0.09923 -0.06531 -0.05876 -0.04883 0.13610 3 1PY -0.10001 0.00674 -0.04049 -0.00283 0.06534 4 1PZ -0.24347 0.04152 0.12617 -0.04269 0.25958 5 2 C 1S 0.06207 0.01164 0.34059 0.07129 -0.05850 6 1PX -0.09923 0.06532 -0.05875 0.04889 0.13612 7 1PY 0.10001 0.00675 0.04049 -0.00284 -0.06533 8 1PZ -0.24347 -0.04152 0.12613 0.04280 0.25956 9 3 C 1S -0.05570 -0.08012 -0.27456 -0.17824 0.14674 10 1PX -0.00557 -0.13051 -0.11732 -0.07596 -0.06088 11 1PY -0.00163 0.08170 0.04027 0.08936 0.00294 12 1PZ -0.25854 -0.17643 -0.08769 0.14661 -0.17640 13 4 C 1S 0.01054 -0.15390 0.05169 -0.27612 -0.29547 14 1PX -0.00459 -0.12747 0.06752 -0.10961 -0.03707 15 1PY -0.15420 -0.16035 -0.01819 -0.11614 -0.14787 16 1PZ 0.27416 0.32650 0.02225 -0.24529 0.00180 17 5 C 1S -0.01054 -0.15390 -0.05168 -0.27619 0.29554 18 1PX -0.00461 0.12748 0.06752 0.10963 -0.03711 19 1PY 0.15421 -0.16034 0.01820 -0.11618 0.14789 20 1PZ 0.27424 -0.32649 0.02220 0.24532 0.00177 21 6 C 1S 0.05570 -0.08013 0.27461 -0.17825 -0.14681 22 1PX -0.00553 0.13050 -0.11735 0.07592 -0.06084 23 1PY 0.00163 0.08170 -0.04027 0.08937 -0.00295 24 1PZ -0.25845 0.17642 -0.08766 -0.14668 -0.17641 25 7 H 1S 0.17596 0.23674 0.31200 0.10027 0.01963 26 8 H 1S 0.21848 0.02642 -0.37466 -0.11285 -0.20961 27 9 H 1S -0.21847 0.02639 0.37471 -0.11275 0.20962 28 10 H 1S -0.24246 -0.14677 -0.06004 0.39673 0.22653 29 11 H 1S 0.25412 0.41702 -0.04287 0.13718 0.28963 30 12 H 1S -0.25418 0.41702 0.04289 0.13723 -0.28968 31 13 H 1S 0.24253 -0.14676 0.06000 0.39681 -0.22660 32 14 H 1S 0.21418 -0.09022 -0.11522 0.25043 0.24479 33 15 H 1S -0.17588 0.23674 -0.31205 0.10021 -0.01957 34 16 H 1S -0.21427 -0.09024 0.11515 0.25037 -0.24474 31 32 33 34 V V V V Eigenvalues -- 0.23513 0.23609 0.23947 0.25424 1 1 C 1S -0.22585 -0.07885 0.31666 -0.24601 2 1PX -0.21735 0.07513 0.24974 -0.02057 3 1PY -0.04576 -0.03130 -0.02060 0.04753 4 1PZ -0.24942 0.02303 0.02714 0.40014 5 2 C 1S 0.22584 -0.07900 -0.31666 -0.24603 6 1PX -0.21737 -0.07500 0.24973 0.02056 7 1PY 0.04574 -0.03135 0.02060 0.04753 8 1PZ -0.24941 -0.02286 0.02716 -0.40017 9 3 C 1S -0.10583 0.34894 -0.25447 -0.09003 10 1PX 0.09856 0.16158 -0.23131 -0.01253 11 1PY 0.07550 0.00259 -0.00751 0.01326 12 1PZ 0.17137 -0.02830 0.07779 0.12080 13 4 C 1S -0.25164 -0.21841 -0.09850 -0.01255 14 1PX -0.03387 -0.13671 0.05309 0.00084 15 1PY -0.17313 -0.06543 -0.08070 -0.00920 16 1PZ -0.10156 -0.04071 -0.01153 -0.02520 17 5 C 1S 0.25145 -0.21846 0.09849 -0.01255 18 1PX -0.03377 0.13671 0.05310 -0.00084 19 1PY 0.17306 -0.06549 0.08070 -0.00920 20 1PZ -0.10148 0.04075 -0.01152 0.02520 21 6 C 1S 0.10595 0.34881 0.25448 -0.09003 22 1PX 0.09851 -0.16163 -0.23132 0.01253 23 1PY -0.07546 0.00263 0.00751 0.01326 24 1PZ 0.17135 0.02819 0.07778 -0.12079 25 7 H 1S -0.08201 -0.32652 0.27780 0.01111 26 8 H 1S 0.06179 0.08811 0.21025 0.48446 27 9 H 1S -0.06179 0.08816 -0.21027 0.48442 28 10 H 1S 0.28049 0.20077 0.06878 0.01888 29 11 H 1S 0.21440 0.19341 0.07907 0.00052 30 12 H 1S -0.21425 0.19345 -0.07906 0.00052 31 13 H 1S -0.28028 0.20085 -0.06877 0.01888 32 14 H 1S -0.20422 -0.27106 -0.24555 0.13266 33 15 H 1S 0.08189 -0.32652 -0.27781 0.01111 34 16 H 1S 0.20415 -0.27123 0.24555 0.13267 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11842 2 1PX -0.03188 1.01771 3 1PY -0.05313 0.05486 0.97539 4 1PZ -0.05232 -0.01539 -0.01262 1.06713 5 2 C 1S 0.31085 0.39912 -0.10423 0.28235 1.11842 6 1PX -0.39913 -0.48406 -0.20471 -0.28733 0.03188 7 1PY -0.10423 0.20468 0.85494 -0.19693 -0.05313 8 1PZ -0.28234 -0.28732 0.19694 -0.13893 0.05232 9 3 C 1S -0.01102 -0.00485 0.01464 0.00531 0.23096 10 1PX 0.00678 -0.00086 -0.03353 0.01805 -0.29410 11 1PY 0.01896 -0.01243 -0.07607 0.02194 -0.36064 12 1PZ 0.01273 -0.01373 -0.02200 0.00298 0.16706 13 4 C 1S -0.00920 -0.01725 -0.07266 0.00867 -0.00305 14 1PX 0.01894 -0.03668 -0.04528 0.02066 -0.00409 15 1PY -0.00746 0.04771 0.13073 -0.02862 0.00350 16 1PZ 0.00318 0.00340 0.01138 0.00187 -0.00780 17 5 C 1S -0.00305 -0.00913 0.00095 0.00777 -0.00920 18 1PX 0.00409 0.00460 0.00223 0.00025 -0.01894 19 1PY 0.00350 -0.02354 -0.05253 0.01773 -0.00746 20 1PZ 0.00780 -0.01522 -0.02089 0.00647 -0.00318 21 6 C 1S 0.23096 -0.32623 0.19774 0.17994 -0.01102 22 1PX 0.29412 -0.28069 0.22913 0.18942 -0.00678 23 1PY -0.36063 0.48931 -0.06097 -0.26725 0.01896 24 1PZ -0.16705 0.20634 -0.15756 -0.02811 -0.01273 25 7 H 1S 0.03956 0.04718 0.00223 0.01957 -0.00653 26 8 H 1S -0.00908 -0.01383 0.01765 -0.02063 0.57483 27 9 H 1S 0.57483 -0.00089 -0.09565 -0.79193 -0.00908 28 10 H 1S 0.00171 0.00137 -0.00259 0.00071 0.00089 29 11 H 1S 0.00140 0.01639 0.04807 -0.00706 0.03769 30 12 H 1S 0.03768 -0.04475 -0.00882 0.02153 0.00140 31 13 H 1S 0.00089 0.00222 0.00334 0.00029 0.00171 32 14 H 1S 0.00543 -0.00053 -0.02659 -0.00252 -0.01444 33 15 H 1S -0.00653 0.01511 0.02179 -0.00754 0.03956 34 16 H 1S -0.01444 0.00680 0.04857 -0.02000 0.00543 6 7 8 9 10 6 1PX 1.01772 7 1PY -0.05486 0.97539 8 1PZ -0.01539 0.01262 1.06713 9 3 C 1S 0.32621 0.19775 -0.17995 1.09057 10 1PX -0.28066 -0.22914 0.18941 0.05319 1.04572 11 1PY -0.48931 -0.06100 0.26726 0.00516 0.00392 12 1PZ 0.20634 0.15758 -0.02812 -0.02291 0.03870 13 4 C 1S 0.00913 0.00095 -0.00777 0.18634 -0.22126 14 1PX 0.00460 -0.00223 0.00025 0.18214 -0.10279 15 1PY 0.02354 -0.05252 -0.01773 -0.37484 0.35252 16 1PZ -0.01522 0.02089 0.00647 -0.08861 0.08237 17 5 C 1S 0.01726 -0.07266 -0.00867 -0.00167 0.01338 18 1PX -0.03668 0.04527 0.02066 -0.00957 0.02851 19 1PY -0.04772 0.13073 0.02863 0.01607 -0.00916 20 1PZ 0.00340 -0.01138 0.00187 0.00775 0.00121 21 6 C 1S 0.00485 0.01464 -0.00531 0.00388 -0.00297 22 1PX -0.00085 0.03352 0.01805 0.00297 -0.00199 23 1PY 0.01242 -0.07607 -0.02194 -0.04687 0.04681 24 1PZ -0.01373 0.02200 0.00298 -0.00042 0.00049 25 7 H 1S -0.01511 0.02179 0.00754 0.52142 0.72850 26 8 H 1S 0.00091 -0.09566 0.79193 -0.01449 0.01591 27 9 H 1S 0.01383 0.01765 0.02063 -0.01140 0.00309 28 10 H 1S -0.00222 0.00334 -0.00029 -0.00160 0.00225 29 11 H 1S 0.04475 -0.00882 -0.02153 -0.00862 0.00869 30 12 H 1S -0.01639 0.04807 0.00706 0.03651 -0.03507 31 13 H 1S -0.00137 -0.00259 -0.00071 0.00360 -0.00578 32 14 H 1S -0.00680 0.04857 0.02000 0.00342 -0.00543 33 15 H 1S -0.04718 0.00223 -0.01957 -0.00101 0.00289 34 16 H 1S 0.00053 -0.02659 0.00252 0.51404 0.11051 11 12 13 14 15 11 1PY 0.96815 12 1PZ 0.00910 1.12829 13 4 C 1S 0.36051 0.07480 1.10086 14 1PX 0.30813 0.06931 0.01832 0.98687 15 1PY -0.53200 -0.12563 0.02708 0.03791 1.03009 16 1PZ -0.15536 0.03222 0.00909 -0.00664 -0.02095 17 5 C 1S 0.00379 0.00686 0.21145 -0.43220 -0.06023 18 1PX -0.03417 -0.00013 0.43220 -0.71616 -0.04476 19 1PY -0.00197 0.00488 -0.06022 0.04475 0.12536 20 1PZ 0.00622 0.00042 0.07454 -0.13596 -0.00917 21 6 C 1S -0.04687 0.00042 -0.00167 0.00957 0.01607 22 1PX -0.04681 0.00049 -0.01338 0.02850 0.00916 23 1PY 0.03177 -0.01473 0.00379 0.03417 -0.00196 24 1PZ 0.01472 0.00140 -0.00686 -0.00013 -0.00488 25 7 H 1S 0.01131 0.41212 -0.01592 0.00174 0.01945 26 8 H 1S 0.02426 -0.01879 -0.00242 -0.00496 -0.00217 27 9 H 1S 0.01884 -0.00367 -0.00164 -0.00362 -0.00082 28 10 H 1S -0.01000 -0.00691 0.50822 0.13510 0.17995 29 11 H 1S 0.00504 -0.00090 0.51276 0.32656 0.59483 30 12 H 1S 0.04066 0.00874 -0.01683 0.00069 0.02351 31 13 H 1S 0.00574 0.00298 -0.00159 0.00710 -0.00132 32 14 H 1S -0.00960 0.00141 -0.00363 -0.00515 0.00681 33 15 H 1S 0.01124 0.00001 0.02895 -0.05501 -0.00349 34 16 H 1S -0.07365 -0.82863 -0.00042 -0.00343 0.00259 16 17 18 19 20 16 1PZ 1.13379 17 5 C 1S -0.07454 1.10086 18 1PX -0.13596 -0.01832 0.98688 19 1PY 0.00916 0.02708 -0.03791 1.03008 20 1PZ 0.04236 -0.00909 -0.00664 0.02095 1.13379 21 6 C 1S -0.00775 0.18634 -0.18213 -0.37485 0.08860 22 1PX 0.00121 0.22125 -0.10278 -0.35251 0.08237 23 1PY -0.00622 0.36052 -0.30812 -0.53203 0.15536 24 1PZ 0.00042 -0.07480 0.06930 0.12562 0.03222 25 7 H 1S 0.00268 0.02895 0.05501 -0.00349 0.00565 26 8 H 1S 0.00008 -0.00164 0.00362 -0.00082 0.00030 27 9 H 1S -0.00030 -0.00242 0.00496 -0.00217 -0.00008 28 10 H 1S 0.81685 -0.00159 -0.00710 -0.00132 -0.00894 29 11 H 1S -0.49727 -0.01682 -0.00069 0.02351 -0.00330 30 12 H 1S 0.00330 0.51276 -0.32658 0.59482 0.49727 31 13 H 1S 0.00894 0.50822 -0.13510 0.17995 -0.81685 32 14 H 1S 0.00003 -0.00042 0.00343 0.00259 -0.01102 33 15 H 1S -0.00565 -0.01592 -0.00174 0.01945 -0.00268 34 16 H 1S 0.01102 -0.00363 0.00515 0.00681 -0.00003 21 22 23 24 25 21 6 C 1S 1.09057 22 1PX -0.05319 1.04572 23 1PY 0.00516 -0.00391 0.96815 24 1PZ 0.02290 0.03870 -0.00910 1.12829 25 7 H 1S -0.00101 -0.00289 0.01124 -0.00001 0.86981 26 8 H 1S -0.01140 -0.00309 0.01884 0.00367 -0.01044 27 9 H 1S -0.01449 -0.01591 0.02426 0.01879 0.00747 28 10 H 1S 0.00360 0.00578 0.00574 -0.00298 -0.01380 29 11 H 1S 0.03651 0.03507 0.04066 -0.00874 0.01045 30 12 H 1S -0.00862 -0.00869 0.00504 0.00090 -0.00888 31 13 H 1S -0.00160 -0.00225 -0.01000 0.00691 -0.00064 32 14 H 1S 0.51404 -0.11052 -0.07366 0.82863 -0.00139 33 15 H 1S 0.52142 -0.72849 0.01129 -0.41213 0.00955 34 16 H 1S 0.00342 0.00543 -0.00960 -0.00141 0.01352 26 27 28 29 30 26 8 H 1S 0.86234 27 9 H 1S 0.08071 0.86234 28 10 H 1S 0.00691 0.00219 0.87139 29 11 H 1S 0.00580 -0.00117 0.01521 0.87256 30 12 H 1S -0.00117 0.00580 -0.01710 0.01458 0.87256 31 13 H 1S 0.00219 0.00691 0.05545 -0.01710 0.01521 32 14 H 1S 0.01480 0.06597 0.00459 0.00334 -0.01463 33 15 H 1S 0.00747 -0.01044 -0.00064 -0.00888 0.01045 34 16 H 1S 0.06597 0.01480 0.05490 -0.01463 0.00334 31 32 33 34 31 13 H 1S 0.87139 32 14 H 1S 0.05490 0.86092 33 15 H 1S -0.01380 0.01352 0.86981 34 16 H 1S 0.00459 0.00408 -0.00139 0.86092 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11842 2 1PX 0.00000 1.01771 3 1PY 0.00000 0.00000 0.97539 4 1PZ 0.00000 0.00000 0.00000 1.06713 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11842 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01772 7 1PY 0.00000 0.97539 8 1PZ 0.00000 0.00000 1.06713 9 3 C 1S 0.00000 0.00000 0.00000 1.09057 10 1PX 0.00000 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0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13379 17 5 C 1S 0.00000 1.10086 18 1PX 0.00000 0.00000 0.98688 19 1PY 0.00000 0.00000 0.00000 1.03008 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13379 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09057 22 1PX 0.00000 1.04572 23 1PY 0.00000 0.00000 0.96815 24 1PZ 0.00000 0.00000 0.00000 1.12829 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86981 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86234 27 9 H 1S 0.00000 0.86234 28 10 H 1S 0.00000 0.00000 0.87139 29 11 H 1S 0.00000 0.00000 0.00000 0.87256 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87256 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87139 32 14 H 1S 0.00000 0.86092 33 15 H 1S 0.00000 0.00000 0.86981 34 16 H 1S 0.00000 0.00000 0.00000 0.86092 Gross orbital populations: 1 1 1 C 1S 1.11842 2 1PX 1.01771 3 1PY 0.97539 4 1PZ 1.06713 5 2 C 1S 1.11842 6 1PX 1.01772 7 1PY 0.97539 8 1PZ 1.06713 9 3 C 1S 1.09057 10 1PX 1.04572 11 1PY 0.96815 12 1PZ 1.12829 13 4 C 1S 1.10086 14 1PX 0.98687 15 1PY 1.03009 16 1PZ 1.13379 17 5 C 1S 1.10086 18 1PX 0.98688 19 1PY 1.03008 20 1PZ 1.13379 21 6 C 1S 1.09057 22 1PX 1.04572 23 1PY 0.96815 24 1PZ 1.12829 25 7 H 1S 0.86981 26 8 H 1S 0.86234 27 9 H 1S 0.86234 28 10 H 1S 0.87139 29 11 H 1S 0.87256 30 12 H 1S 0.87256 31 13 H 1S 0.87139 32 14 H 1S 0.86092 33 15 H 1S 0.86981 34 16 H 1S 0.86092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178640 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.232724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251612 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251611 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871388 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872561 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872561 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871389 0.000000 0.000000 0.000000 14 H 0.000000 0.860919 0.000000 0.000000 15 H 0.000000 0.000000 0.869808 0.000000 16 H 0.000000 0.000000 0.000000 0.860919 Mulliken charges: 1 1 C -0.178640 2 C -0.178654 3 C -0.232724 4 C -0.251612 5 C -0.251611 6 C -0.232727 7 H 0.130192 8 H 0.137661 9 H 0.137659 10 H 0.128612 11 H 0.127439 12 H 0.127439 13 H 0.128611 14 H 0.139081 15 H 0.130192 16 H 0.139081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040980 2 C -0.040993 3 C 0.036549 4 C 0.004439 5 C 0.004439 6 C 0.036547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475442387493D+02 E-N=-2.531118456681D+02 KE=-2.110399630759D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090955 -1.114118 2 O -0.952485 -0.975130 3 O -0.923852 -0.946878 4 O -0.774601 -0.789960 5 O -0.736249 -0.758185 6 O -0.704587 -0.728967 7 O -0.567120 -0.571502 8 O -0.556478 -0.548201 9 O -0.556020 -0.570293 10 O -0.530362 -0.525084 11 O -0.479951 -0.448682 12 O -0.453771 -0.473619 13 O -0.451032 -0.460470 14 O -0.437829 -0.440724 15 O -0.429088 -0.432903 16 O -0.413245 -0.440244 17 O -0.301768 -0.327039 18 V 0.022534 -0.280803 19 V 0.136196 -0.194413 20 V 0.144745 -0.188127 21 V 0.152361 -0.183953 22 V 0.180949 -0.174067 23 V 0.187090 -0.172358 24 V 0.198559 -0.236248 25 V 0.209023 -0.233615 26 V 0.210505 -0.218281 27 V 0.222348 -0.217586 28 V 0.229532 -0.252329 29 V 0.232954 -0.230498 30 V 0.234422 -0.222255 31 V 0.235125 -0.202564 32 V 0.236093 -0.241489 33 V 0.239465 -0.212950 34 V 0.254241 -0.208422 Total kinetic energy from orbitals=-2.110399630759D+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 -0.000042187 0.000000789 -0.000110062 2 6 0.000036495 -0.000000159 0.000109875 3 6 -0.000093351 0.000071942 0.000056655 4 6 0.000148728 -0.000075118 -0.000043785 5 6 -0.000149887 -0.000077943 0.000043169 6 6 0.000099420 0.000071476 -0.000054661 7 1 0.000005060 0.000005463 -0.000018985 8 1 0.000011393 0.000012386 -0.000050080 9 1 -0.000012232 0.000013038 0.000051326 10 1 -0.000008619 0.000003859 0.000021087 11 1 -0.000022808 -0.000010350 0.000018499 12 1 0.000023132 -0.000010694 -0.000018571 13 1 0.000008670 0.000004150 -0.000021027 14 1 -0.000013066 -0.000006903 0.000015635 15 1 -0.000004283 0.000004438 0.000018319 16 1 0.000013534 -0.000006374 -0.000017394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149887 RMS 0.000052643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104559 RMS 0.000021667 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00337 0.00713 0.01782 0.01814 0.02726 Eigenvalues --- 0.02787 0.03627 0.04640 0.04985 0.05337 Eigenvalues --- 0.05485 0.06356 0.06640 0.06854 0.07176 Eigenvalues --- 0.07462 0.07877 0.09060 0.09060 0.10296 Eigenvalues --- 0.12459 0.13160 0.13774 0.14975 0.17315 Eigenvalues --- 0.21945 0.24678 0.24721 0.26299 0.31899 Eigenvalues --- 0.32746 0.33128 0.33128 0.33335 0.33335 Eigenvalues --- 0.33451 0.33451 0.33729 0.33729 0.35630 Eigenvalues --- 0.35630 0.48902 RFO step: Lambda=-1.92853269D-07 EMin= 3.36858354D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026796 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57587 0.00006 0.00000 0.00013 0.00013 2.57600 R2 2.81792 -0.00002 0.00000 -0.00007 -0.00007 2.81785 R3 2.04665 -0.00005 0.00000 -0.00015 -0.00015 2.04650 R4 2.81791 -0.00002 0.00000 -0.00005 -0.00005 2.81786 R5 2.04664 -0.00005 0.00000 -0.00014 -0.00014 2.04650 R6 2.99228 -0.00010 0.00000 -0.00042 -0.00042 2.99187 R7 2.07790 0.00000 0.00000 -0.00001 -0.00001 2.07789 R8 2.08266 0.00002 0.00000 0.00006 0.00006 2.08272 R9 2.94848 0.00006 0.00000 0.00020 0.00020 2.94868 R10 2.08828 0.00002 0.00000 0.00006 0.00006 2.08834 R11 2.08466 -0.00003 0.00000 -0.00008 -0.00008 2.08458 R12 2.99229 -0.00010 0.00000 -0.00042 -0.00042 2.99187 R13 2.08466 -0.00003 0.00000 -0.00008 -0.00008 2.08458 R14 2.08828 0.00002 0.00000 0.00006 0.00006 2.08833 R15 2.08267 0.00002 0.00000 0.00005 0.00005 2.08272 R16 2.07789 0.00000 0.00000 -0.00001 -0.00001 2.07788 A1 1.92806 -0.00002 0.00000 -0.00012 -0.00012 1.92794 A2 2.15472 0.00002 0.00000 0.00015 0.00015 2.15487 A3 2.05066 0.00000 0.00000 -0.00004 -0.00004 2.05062 A4 1.92803 -0.00002 0.00000 -0.00010 -0.00010 1.92793 A5 2.15474 0.00002 0.00000 0.00014 0.00014 2.15488 A6 2.05066 0.00000 0.00000 -0.00004 -0.00004 2.05063 A7 1.72229 0.00000 0.00000 -0.00001 -0.00001 1.72228 A8 2.00253 0.00000 0.00000 0.00012 0.00012 2.00265 A9 1.99809 0.00000 0.00000 0.00000 0.00000 1.99808 A10 1.93172 0.00000 0.00000 0.00000 0.00000 1.93171 A11 1.93337 0.00001 0.00000 0.00005 0.00005 1.93342 A12 1.87309 -0.00001 0.00000 -0.00013 -0.00013 1.87296 A13 2.05150 0.00000 0.00000 -0.00009 -0.00009 2.05141 A14 1.87491 0.00000 0.00000 0.00006 0.00006 1.87497 A15 1.88230 0.00001 0.00000 0.00015 0.00015 1.88245 A16 1.89059 -0.00001 0.00000 -0.00009 -0.00009 1.89051 A17 1.89209 -0.00001 0.00000 -0.00006 -0.00006 1.89203 A18 1.86434 0.00000 0.00000 0.00004 0.00004 1.86437 A19 2.05150 0.00000 0.00000 -0.00009 -0.00009 2.05141 A20 1.89209 -0.00001 0.00000 -0.00006 -0.00006 1.89203 A21 1.89059 -0.00001 0.00000 -0.00008 -0.00008 1.89051 A22 1.88230 0.00001 0.00000 0.00015 0.00015 1.88245 A23 1.87490 0.00000 0.00000 0.00007 0.00007 1.87497 A24 1.86434 0.00000 0.00000 0.00003 0.00003 1.86437 A25 1.72229 0.00000 0.00000 -0.00001 -0.00001 1.72227 A26 1.99808 0.00000 0.00000 0.00000 0.00000 1.99808 A27 2.00255 0.00000 0.00000 0.00010 0.00010 2.00265 A28 1.93336 0.00001 0.00000 0.00006 0.00006 1.93343 A29 1.93172 0.00000 0.00000 0.00000 0.00000 1.93171 A30 1.87309 -0.00001 0.00000 -0.00013 -0.00013 1.87296 D1 -1.60824 0.00000 0.00000 0.00002 0.00002 -1.60822 D2 0.95486 0.00000 0.00000 0.00000 0.00000 0.95487 D3 0.95486 0.00000 0.00000 0.00000 0.00000 0.95486 D4 -2.76521 -0.00001 0.00000 -0.00002 -0.00002 -2.76524 D5 1.16642 0.00001 0.00000 0.00017 0.00017 1.16659 D6 -0.88659 0.00000 0.00000 0.00011 0.00011 -0.88648 D7 -3.06385 0.00001 0.00000 0.00020 0.00020 -3.06365 D8 -1.43505 0.00000 0.00000 0.00012 0.00012 -1.43493 D9 2.79512 -0.00001 0.00000 0.00006 0.00006 2.79518 D10 0.61786 0.00000 0.00000 0.00015 0.00015 0.61802 D11 1.16643 0.00001 0.00000 0.00015 0.00015 1.16657 D12 -3.06385 0.00001 0.00000 0.00018 0.00018 -3.06366 D13 -0.88660 0.00000 0.00000 0.00009 0.00009 -0.88650 D14 -1.43505 0.00000 0.00000 0.00010 0.00010 -1.43495 D15 0.61786 0.00000 0.00000 0.00013 0.00013 0.61800 D16 2.79511 -0.00001 0.00000 0.00004 0.00004 2.79516 D17 -0.70382 0.00000 0.00000 -0.00036 -0.00036 -0.70417 D18 1.43182 -0.00001 0.00000 -0.00049 -0.00049 1.43133 D19 -2.84752 0.00000 0.00000 -0.00034 -0.00034 -2.84786 D20 -2.80988 -0.00001 0.00000 -0.00048 -0.00048 -2.81036 D21 -0.67424 -0.00001 0.00000 -0.00061 -0.00061 -0.67486 D22 1.32960 0.00000 0.00000 -0.00046 -0.00046 1.32914 D23 1.39783 0.00000 0.00000 -0.00035 -0.00035 1.39749 D24 -2.74972 0.00000 0.00000 -0.00048 -0.00048 -2.75020 D25 -0.74587 0.00001 0.00000 -0.00033 -0.00033 -0.74620 D26 0.60057 0.00000 0.00000 0.00051 0.00051 0.60108 D27 2.73928 0.00000 0.00000 0.00059 0.00059 2.73987 D28 -1.52701 -0.00001 0.00000 0.00056 0.00056 -1.52645 D29 -1.52701 0.00000 0.00000 0.00057 0.00057 -1.52645 D30 0.61170 0.00000 0.00000 0.00065 0.00065 0.61235 D31 2.62860 -0.00001 0.00000 0.00061 0.00061 2.62921 D32 2.73928 0.00000 0.00000 0.00060 0.00060 2.73988 D33 -1.40520 0.00001 0.00000 0.00068 0.00068 -1.40452 D34 0.61170 0.00000 0.00000 0.00065 0.00065 0.61235 D35 -0.70379 0.00000 0.00000 -0.00039 -0.00039 -0.70418 D36 1.39786 0.00000 0.00000 -0.00038 -0.00038 1.39748 D37 -2.80986 -0.00001 0.00000 -0.00050 -0.00050 -2.81036 D38 -2.84750 0.00000 0.00000 -0.00036 -0.00036 -2.84786 D39 -0.74585 0.00001 0.00000 -0.00035 -0.00035 -0.74621 D40 1.32961 0.00000 0.00000 -0.00047 -0.00047 1.32914 D41 1.43184 -0.00001 0.00000 -0.00051 -0.00051 1.43133 D42 -2.74970 0.00000 0.00000 -0.00050 -0.00050 -2.75020 D43 -0.67424 -0.00001 0.00000 -0.00062 -0.00062 -0.67486 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-9.642340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3631 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4912 -DE/DX = 0.0 ! ! R3 R(1,9) 1.083 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4912 -DE/DX = 0.0 ! ! R5 R(2,8) 1.083 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5834 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1021 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5603 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.1051 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1032 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5835 -DE/DX = -0.0001 ! ! R13 R(5,12) 1.1032 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1051 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1021 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4694 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.4563 -DE/DX = 0.0 ! ! A3 A(6,1,9) 117.494 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.4679 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.4574 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4944 -DE/DX = 0.0 ! ! A7 A(2,3,4) 98.6802 -DE/DX = 0.0 ! ! A8 A(2,3,7) 114.7365 -DE/DX = 0.0 ! ! A9 A(2,3,16) 114.4819 -DE/DX = 0.0 ! ! A10 A(4,3,7) 110.6792 -DE/DX = 0.0 ! ! A11 A(4,3,16) 110.774 -DE/DX = 0.0 ! ! A12 A(7,3,16) 107.3202 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.5423 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.4242 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.8477 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3229 -DE/DX = 0.0 ! ! A17 A(5,4,11) 108.4086 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.8185 -DE/DX = 0.0 ! ! A19 A(4,5,6) 117.5423 -DE/DX = 0.0 ! ! A20 A(4,5,12) 108.4089 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.3229 -DE/DX = 0.0 ! ! A22 A(6,5,12) 107.8477 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.4239 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.8187 -DE/DX = 0.0 ! ! A25 A(1,6,5) 98.6798 -DE/DX = 0.0 ! ! A26 A(1,6,14) 114.4818 -DE/DX = 0.0 ! ! A27 A(1,6,15) 114.7376 -DE/DX = 0.0 ! ! A28 A(5,6,14) 110.7734 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.6792 -DE/DX = 0.0 ! ! A30 A(14,6,15) 107.3201 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -92.1456 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 54.7096 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 54.7097 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -158.4351 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 66.8308 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -50.7979 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -175.5459 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -82.2225 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 160.1488 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) 35.4008 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 66.8313 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -175.5455 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -50.7982 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -82.2222 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 35.401 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 160.1483 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -40.3257 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 82.0371 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -163.1509 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -160.9942 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -38.6314 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 76.1806 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 80.0899 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -157.5473 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -42.7353 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 34.4099 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 156.9491 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -87.491 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -87.4914 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 35.0477 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 150.6077 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 156.9489 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -80.5119 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 35.048 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -40.324 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 80.0912 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -160.9934 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -163.1495 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -42.7343 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 76.1811 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 82.0385 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -157.5463 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -38.6309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571395 -1.174991 -0.371461 2 6 0 0.571442 -1.174980 0.371469 3 6 0 1.557010 -0.205782 -0.187919 4 6 0 0.771601 1.135376 0.114957 5 6 0 -0.771636 1.135360 -0.114951 6 6 0 -1.557015 -0.205826 0.187906 7 1 0 2.535854 -0.204125 0.313009 8 1 0 0.588277 -1.344023 1.441098 9 1 0 -0.588205 -1.344032 -1.441095 10 1 0 0.965688 1.401509 1.169793 11 1 0 1.215823 1.934195 -0.502708 12 1 0 -1.215881 1.934160 0.502722 13 1 0 -0.965729 1.401496 -1.169785 14 1 0 -1.741840 -0.314987 1.268901 15 1 0 -2.535852 -0.204190 -0.313033 16 1 0 1.741822 -0.314942 -1.268913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363093 0.000000 3 C 2.345882 1.491175 0.000000 4 C 2.716254 2.333154 1.583447 0.000000 5 C 2.333156 2.716272 2.688230 1.560269 0.000000 6 C 1.491180 2.345908 3.136622 2.688233 1.583453 7 H 3.326571 2.192006 1.099576 2.223978 3.594003 8 H 2.158421 1.083035 2.210822 2.817743 3.227691 9 H 1.083039 2.158413 2.732766 3.227667 2.817745 10 H 3.372898 2.725995 2.185504 1.105068 2.177085 11 H 3.588650 3.293385 2.189749 1.103157 2.176806 12 H 3.293384 3.588663 3.570051 2.176810 1.103157 13 H 2.726005 3.372920 3.148272 2.177085 1.105068 14 H 2.190967 2.626070 3.607861 3.122903 2.227072 15 H 2.192022 3.326598 4.094774 3.594003 2.223980 16 H 2.626038 2.190960 1.102098 2.227071 3.122895 6 7 8 9 10 6 C 0.000000 7 H 4.094781 0.000000 8 H 2.732812 2.522897 0.000000 9 H 2.210826 3.759789 3.113061 0.000000 10 H 3.148279 2.403656 2.784599 4.095035 0.000000 11 H 3.570052 2.642024 3.862500 3.857701 1.773015 12 H 2.189754 4.322473 3.857722 3.862505 2.342636 13 H 2.185504 4.127685 4.095060 2.784611 3.033809 14 H 1.102101 4.384596 2.553040 3.119918 3.207318 15 H 1.099575 5.110199 3.759837 2.522913 4.127690 16 H 3.607846 1.773484 3.119909 2.552978 3.081538 11 12 13 14 15 11 H 0.000000 12 H 2.631363 0.000000 13 H 2.342633 1.773016 0.000000 14 H 4.116453 2.433583 3.081534 0.000000 15 H 4.322468 2.642030 2.403651 1.773484 0.000000 16 H 2.433590 4.116450 3.207307 4.310035 4.384572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571395 -1.174991 -0.371461 2 6 0 0.571442 -1.174980 0.371469 3 6 0 1.557010 -0.205782 -0.187919 4 6 0 0.771601 1.135376 0.114957 5 6 0 -0.771636 1.135360 -0.114951 6 6 0 -1.557015 -0.205826 0.187906 7 1 0 2.535854 -0.204125 0.313009 8 1 0 0.588277 -1.344023 1.441098 9 1 0 -0.588205 -1.344032 -1.441095 10 1 0 0.965688 1.401509 1.169793 11 1 0 1.215823 1.934195 -0.502708 12 1 0 -1.215881 1.934160 0.502722 13 1 0 -0.965729 1.401496 -1.169785 14 1 0 -1.741840 -0.314987 1.268901 15 1 0 -2.535852 -0.204190 -0.313033 16 1 0 1.741822 -0.314942 -1.268913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2763599 4.2004348 2.7265890 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|FD915|12-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.571395,-1.174991,-0.371461|C,0.57 1442,-1.17498,0.371469|C,1.55701,-0.205782,-0.187919|C,0.771601,1.1353 76,0.114957|C,-0.771636,1.13536,-0.114951|C,-1.557015,-0.205826,0.1879 06|H,2.535854,-0.204125,0.313009|H,0.588277,-1.344023,1.441098|H,-0.58 8205,-1.344032,-1.441095|H,0.965688,1.401509,1.169793|H,1.215823,1.934 195,-0.502708|H,-1.215881,1.93416,0.502722|H,-0.965729,1.401496,-1.169 785|H,-1.74184,-0.314987,1.268901|H,-2.535852,-0.20419,-0.313033|H,1.7 41822,-0.314942,-1.268913||Version=EM64W-G09RevD.01|State=1-A|HF=0.076 9257|RMSD=4.696e-009|RMSF=5.264e-005|Dipole=-0.0000184,0.6051741,-0.00 00065|PG=C01 [X(C6H10)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 Mon Mar 12 15:10:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\cyclohexene_optimisation_attempt4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.571395,-1.174991,-0.371461 C,0,0.571442,-1.17498,0.371469 C,0,1.55701,-0.205782,-0.187919 C,0,0.771601,1.135376,0.114957 C,0,-0.771636,1.13536,-0.114951 C,0,-1.557015,-0.205826,0.187906 H,0,2.535854,-0.204125,0.313009 H,0,0.588277,-1.344023,1.441098 H,0,-0.588205,-1.344032,-1.441095 H,0,0.965688,1.401509,1.169793 H,0,1.215823,1.934195,-0.502708 H,0,-1.215881,1.93416,0.502722 H,0,-0.965729,1.401496,-1.169785 H,0,-1.74184,-0.314987,1.268901 H,0,-2.535852,-0.20419,-0.313033 H,0,1.741822,-0.314942,-1.268913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3631 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4912 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4912 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.083 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5834 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1021 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5603 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1051 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1032 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5835 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1032 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1051 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1021 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.4694 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.4563 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 117.494 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.4679 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.4574 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4944 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 98.6802 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 114.7365 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 114.4819 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.6792 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 110.774 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 107.3202 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.5423 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.4242 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.8477 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.3229 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 108.4086 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.8185 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 117.5423 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 108.4089 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 108.3229 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 107.8477 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.4239 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.8187 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 98.6798 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 114.4818 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 114.7376 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 110.7734 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 110.6792 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 107.3201 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -92.1456 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 54.7096 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 54.7097 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -158.4351 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 66.8308 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -50.7979 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -175.5459 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -82.2225 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 160.1488 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,15) 35.4008 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 66.8313 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -175.5455 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -50.7982 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -82.2222 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 35.401 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 160.1483 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -40.3257 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 82.0371 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -163.1509 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -160.9942 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -38.6314 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 76.1806 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 80.0899 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -157.5473 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -42.7353 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 34.4099 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) 156.9491 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -87.491 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -87.4914 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 35.0477 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 150.6077 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) 156.9489 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) -80.5119 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 35.048 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -40.324 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) 80.0912 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) -160.9934 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -163.1495 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -42.7343 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) 76.1811 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 82.0385 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -157.5463 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) -38.6309 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571395 -1.174991 -0.371461 2 6 0 0.571442 -1.174980 0.371469 3 6 0 1.557010 -0.205782 -0.187919 4 6 0 0.771601 1.135376 0.114957 5 6 0 -0.771636 1.135360 -0.114951 6 6 0 -1.557015 -0.205826 0.187906 7 1 0 2.535854 -0.204125 0.313009 8 1 0 0.588277 -1.344023 1.441098 9 1 0 -0.588205 -1.344032 -1.441095 10 1 0 0.965688 1.401509 1.169793 11 1 0 1.215823 1.934195 -0.502708 12 1 0 -1.215881 1.934160 0.502722 13 1 0 -0.965729 1.401496 -1.169785 14 1 0 -1.741840 -0.314987 1.268901 15 1 0 -2.535852 -0.204190 -0.313033 16 1 0 1.741822 -0.314942 -1.268913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363093 0.000000 3 C 2.345882 1.491175 0.000000 4 C 2.716254 2.333154 1.583447 0.000000 5 C 2.333156 2.716272 2.688230 1.560269 0.000000 6 C 1.491180 2.345908 3.136622 2.688233 1.583453 7 H 3.326571 2.192006 1.099576 2.223978 3.594003 8 H 2.158421 1.083035 2.210822 2.817743 3.227691 9 H 1.083039 2.158413 2.732766 3.227667 2.817745 10 H 3.372898 2.725995 2.185504 1.105068 2.177085 11 H 3.588650 3.293385 2.189749 1.103157 2.176806 12 H 3.293384 3.588663 3.570051 2.176810 1.103157 13 H 2.726005 3.372920 3.148272 2.177085 1.105068 14 H 2.190967 2.626070 3.607861 3.122903 2.227072 15 H 2.192022 3.326598 4.094774 3.594003 2.223980 16 H 2.626038 2.190960 1.102098 2.227071 3.122895 6 7 8 9 10 6 C 0.000000 7 H 4.094781 0.000000 8 H 2.732812 2.522897 0.000000 9 H 2.210826 3.759789 3.113061 0.000000 10 H 3.148279 2.403656 2.784599 4.095035 0.000000 11 H 3.570052 2.642024 3.862500 3.857701 1.773015 12 H 2.189754 4.322473 3.857722 3.862505 2.342636 13 H 2.185504 4.127685 4.095060 2.784611 3.033809 14 H 1.102101 4.384596 2.553040 3.119918 3.207318 15 H 1.099575 5.110199 3.759837 2.522913 4.127690 16 H 3.607846 1.773484 3.119909 2.552978 3.081538 11 12 13 14 15 11 H 0.000000 12 H 2.631363 0.000000 13 H 2.342633 1.773016 0.000000 14 H 4.116453 2.433583 3.081534 0.000000 15 H 4.322468 2.642030 2.403651 1.773484 0.000000 16 H 2.433590 4.116450 3.207307 4.310035 4.384572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571395 -1.174991 -0.371461 2 6 0 0.571442 -1.174980 0.371469 3 6 0 1.557010 -0.205782 -0.187919 4 6 0 0.771601 1.135376 0.114957 5 6 0 -0.771636 1.135360 -0.114951 6 6 0 -1.557015 -0.205826 0.187906 7 1 0 2.535854 -0.204125 0.313009 8 1 0 0.588277 -1.344023 1.441098 9 1 0 -0.588205 -1.344032 -1.441095 10 1 0 0.965688 1.401509 1.169793 11 1 0 1.215823 1.934195 -0.502708 12 1 0 -1.215881 1.934160 0.502722 13 1 0 -0.965729 1.401496 -1.169785 14 1 0 -1.741840 -0.314987 1.268901 15 1 0 -2.535852 -0.204190 -0.313033 16 1 0 1.741822 -0.314942 -1.268913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2763599 4.2004348 2.7265890 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.079780248587 -2.220411211961 -0.701959353643 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 1.079868695944 -2.220390644758 0.701974882262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.942322487670 -0.388872045756 -0.355115239761 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 1.458114833291 2.145549426218 0.217237452463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.458180454848 2.145519487387 -0.217225703296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.942331933297 -0.388954594834 0.355091084131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.792069574807 -0.385740957800 0.591501492533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.111682202881 -2.539835622677 2.723280756054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.111546577390 -2.539852403957 -2.723274676066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.824886160426 2.648467873815 2.210588607572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.297572909118 3.655098480533 -0.949980239406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.297681687131 3.655032807771 0.950007106382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -1.824963017976 2.648443678815 -2.210573078953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.291600586801 -0.595238953681 2.397875585150 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 H15 Shell 15 S 6 bf 33 - 33 -4.792065791718 -0.385862814635 -0.591546435151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.291566532748 -0.595154585964 -2.397897851053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5442387493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\SUCCESS\cyclohexene_optimisation_attempt4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769256655646E-01 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.66D-01 Max=2.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.45D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.08D-02 Max=1.06D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.32D-03 Max=5.98D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=6.93D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.66D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.29D-06 Max=1.57D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 23 RMS=3.52D-07 Max=1.54D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=5.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09095 -0.95249 -0.92385 -0.77460 -0.73625 Alpha occ. eigenvalues -- -0.70459 -0.56712 -0.55648 -0.55602 -0.53036 Alpha occ. eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43783 -0.42909 Alpha occ. eigenvalues -- -0.41324 -0.30177 Alpha virt. eigenvalues -- 0.02253 0.13620 0.14475 0.15236 0.18095 Alpha virt. eigenvalues -- 0.18709 0.19856 0.20902 0.21050 0.22235 Alpha virt. eigenvalues -- 0.22953 0.23295 0.23442 0.23513 0.23609 Alpha virt. eigenvalues -- 0.23947 0.25424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09095 -0.95249 -0.92385 -0.77460 -0.73625 1 1 C 1S 0.37501 0.18197 -0.38076 -0.23127 0.26201 2 1PX 0.06005 -0.16934 -0.10501 -0.21667 -0.16877 3 1PY 0.10589 0.07832 0.02230 0.08883 0.01260 4 1PZ 0.07403 0.02305 -0.06551 -0.02147 -0.07415 5 2 C 1S 0.37501 -0.18199 -0.38075 -0.23127 -0.26200 6 1PX -0.06004 -0.16932 0.10502 0.21667 -0.16877 7 1PY 0.10589 -0.07832 0.02231 0.08883 -0.01261 8 1PZ -0.07404 0.02306 0.06551 0.02146 -0.07415 9 3 C 1S 0.34135 -0.47025 -0.04245 0.38620 -0.11910 10 1PX -0.11375 0.00598 0.03904 0.18961 -0.00852 11 1PY 0.00505 -0.01954 0.17213 0.02508 0.24949 12 1PZ 0.03048 -0.03078 -0.00710 -0.03826 -0.03557 13 4 C 1S 0.33819 -0.24889 0.42347 -0.14145 0.36284 14 1PX -0.04323 -0.15117 -0.08169 0.17075 0.18385 15 1PY -0.08330 0.07922 0.10697 -0.13418 0.10502 16 1PZ -0.01373 0.00538 -0.00849 -0.01972 0.03051 17 5 C 1S 0.33818 0.24893 0.42345 -0.14145 -0.36284 18 1PX 0.04324 -0.15116 0.08170 -0.17075 0.18386 19 1PY -0.08330 -0.07922 0.10698 -0.13419 -0.10502 20 1PZ 0.01373 0.00538 0.00849 0.01972 0.03051 21 6 C 1S 0.34134 0.47025 -0.04248 0.38620 0.11910 22 1PX 0.11375 0.00598 -0.03905 -0.18961 -0.00850 23 1PY 0.00506 0.01956 0.17212 0.02507 -0.24949 24 1PZ -0.03048 -0.03078 0.00710 0.03825 -0.03557 25 7 H 1S 0.11739 -0.21933 -0.00237 0.26416 -0.06809 26 8 H 1S 0.13538 -0.06786 -0.14496 -0.10096 -0.16707 27 9 H 1S 0.13538 0.06785 -0.14496 -0.10096 0.16707 28 10 H 1S 0.13850 -0.11457 0.19541 -0.07525 0.21546 29 11 H 1S 0.12493 -0.11741 0.22144 -0.07451 0.24658 30 12 H 1S 0.12493 0.11743 0.22143 -0.07451 -0.24658 31 13 H 1S 0.13849 0.11459 0.19540 -0.07525 -0.21546 32 14 H 1S 0.13564 0.19571 -0.02142 0.21280 0.04745 33 15 H 1S 0.11738 0.21933 -0.00239 0.26416 0.06809 34 16 H 1S 0.13564 -0.19571 -0.02141 0.21280 -0.04745 6 7 8 9 10 O O O O O Eigenvalues -- -0.70459 -0.56712 -0.55648 -0.55602 -0.53036 1 1 C 1S -0.25701 0.11951 0.02020 0.10454 0.13088 2 1PX 0.01056 -0.08169 0.21358 0.04335 -0.22138 3 1PY 0.01443 -0.23118 -0.18033 -0.05455 0.09432 4 1PZ 0.31622 -0.19250 0.18590 -0.18617 0.24505 5 2 C 1S 0.25702 0.11951 0.02004 -0.10456 -0.13087 6 1PX 0.01057 0.08170 -0.21350 0.04369 -0.22136 7 1PY -0.01443 -0.23118 -0.18025 0.05482 -0.09434 8 1PZ 0.31623 0.19250 -0.18619 -0.18586 0.24506 9 3 C 1S -0.15957 -0.03200 0.01204 0.03735 0.03795 10 1PX -0.07969 0.29769 0.11568 0.08078 0.45732 11 1PY 0.01445 -0.08898 -0.03488 -0.09119 0.15830 12 1PZ 0.23944 0.14684 -0.39341 0.13914 0.03133 13 4 C 1S 0.14228 -0.02788 -0.02342 -0.03520 -0.08443 14 1PX 0.03849 0.16706 0.02199 -0.08079 -0.00297 15 1PY 0.03923 0.30650 0.23075 -0.06083 0.02514 16 1PZ 0.17967 0.08429 -0.17251 0.46217 0.00293 17 5 C 1S -0.14228 -0.02789 -0.02337 0.03523 0.08443 18 1PX 0.03849 -0.16706 -0.02212 -0.08077 -0.00297 19 1PY -0.03923 0.30649 0.23085 0.06049 -0.02512 20 1PZ 0.17966 -0.08433 0.17323 0.46189 0.00293 21 6 C 1S 0.15958 -0.03200 0.01198 -0.03737 -0.03795 22 1PX -0.07970 -0.29770 -0.11557 0.08093 0.45732 23 1PY -0.01445 -0.08900 -0.03474 0.09123 -0.15829 24 1PZ 0.23943 -0.14686 0.39363 0.13852 0.03135 25 7 H 1S -0.05126 0.21687 -0.04658 0.11485 0.32556 26 8 H 1S 0.31310 0.22358 -0.09198 -0.17898 0.10511 27 9 H 1S -0.31310 0.22358 -0.09170 0.17914 -0.10510 28 10 H 1S 0.18469 0.11843 -0.08509 0.27127 -0.03281 29 11 H 1S 0.03005 0.15643 0.18231 -0.25869 -0.03071 30 12 H 1S -0.03005 0.15640 0.18271 0.25842 0.03072 31 13 H 1S -0.18469 0.11845 -0.08552 -0.27113 0.03281 32 14 H 1S 0.23033 -0.06451 0.28625 0.05893 -0.03815 33 15 H 1S 0.05127 0.21689 -0.04675 -0.11476 -0.32557 34 16 H 1S -0.23034 -0.06450 0.28615 -0.05938 0.03816 11 12 13 14 15 O O O O O Eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43783 -0.42909 1 1 C 1S 0.00733 0.05822 0.01104 0.05122 0.02575 2 1PX 0.29516 0.03954 0.03953 -0.15389 -0.22998 3 1PY -0.01257 -0.10303 0.10050 -0.03323 0.25008 4 1PZ 0.15601 -0.11483 0.36694 0.13480 0.05908 5 2 C 1S 0.00732 -0.05822 0.01106 -0.05122 0.02576 6 1PX -0.29517 0.03955 -0.03954 -0.15389 0.22997 7 1PY -0.01258 0.10306 0.10048 0.03323 0.25009 8 1PZ -0.15600 -0.11491 -0.36692 0.13479 -0.05907 9 3 C 1S -0.01959 0.03873 0.01763 0.08094 0.02919 10 1PX -0.01281 -0.04463 0.09681 -0.19183 -0.22919 11 1PY 0.29666 0.13613 -0.27885 0.34544 -0.17917 12 1PZ 0.09230 0.43447 0.12654 -0.11779 0.10347 13 4 C 1S -0.01961 -0.00762 -0.03139 0.00846 -0.06271 14 1PX 0.48379 0.05288 -0.13225 0.01449 0.25867 15 1PY -0.08711 -0.17723 0.16740 -0.41425 0.21368 16 1PZ 0.09638 -0.20749 0.24046 0.06527 -0.21675 17 5 C 1S -0.01960 0.00761 -0.03139 -0.00846 -0.06271 18 1PX -0.48379 0.05291 0.13223 0.01451 -0.25867 19 1PY -0.08711 0.17729 0.16734 0.41426 0.21367 20 1PZ -0.09639 -0.20753 -0.24042 0.06527 0.21676 21 6 C 1S -0.01960 -0.03872 0.01765 -0.08094 0.02919 22 1PX 0.01280 -0.04465 -0.09677 -0.19183 0.22919 23 1PY 0.29665 -0.13622 -0.27881 -0.34547 -0.17916 24 1PZ -0.09228 0.43444 -0.12664 -0.11780 -0.10349 25 7 H 1S 0.01361 0.14678 0.12633 -0.13776 -0.11569 26 8 H 1S -0.11956 -0.13265 -0.30037 0.06447 -0.06977 27 9 H 1S -0.11956 0.13259 -0.30040 -0.06449 -0.06978 28 10 H 1S 0.10690 -0.18780 0.17374 -0.02053 -0.13017 29 11 H 1S 0.04974 0.00224 -0.07202 -0.26684 0.27959 30 12 H 1S 0.04975 -0.00225 -0.07203 0.26684 0.27959 31 13 H 1S 0.10691 0.18783 0.17370 0.02053 -0.13018 32 14 H 1S -0.10752 0.32969 -0.06541 -0.08334 -0.08588 33 15 H 1S 0.01360 -0.14675 0.12635 0.13778 -0.11568 34 16 H 1S -0.10754 -0.32971 -0.06534 0.08333 -0.08586 16 17 18 19 20 O O V V V Eigenvalues -- -0.41324 -0.30177 0.02253 0.13620 0.14475 1 1 C 1S -0.01898 -0.04834 -0.11447 0.07341 -0.09298 2 1PX -0.15572 0.30946 0.24271 -0.11365 0.21651 3 1PY 0.03916 0.52698 0.56987 -0.00796 -0.15157 4 1PZ -0.10402 -0.21524 -0.18629 0.05708 -0.06468 5 2 C 1S -0.01897 -0.04835 0.11447 0.07339 0.09299 6 1PX 0.15572 -0.30948 0.24272 0.11363 0.21651 7 1PY 0.03916 0.52697 -0.56985 -0.00797 0.15158 8 1PZ 0.10402 0.21525 -0.18630 -0.05707 -0.06469 9 3 C 1S -0.00421 -0.05843 -0.08464 0.15389 0.04083 10 1PX -0.16910 0.13736 0.09727 -0.15695 -0.01598 11 1PY -0.10997 0.02495 0.14254 0.44565 0.47641 12 1PZ -0.25358 -0.05747 -0.04474 0.05508 -0.00770 13 4 C 1S -0.04093 -0.07797 0.03894 -0.14384 -0.21519 14 1PX 0.19432 -0.05878 0.08907 -0.15712 -0.03084 15 1PY 0.05152 0.14612 -0.10897 0.39501 0.34769 16 1PZ 0.34645 0.03317 -0.01237 0.08352 0.12512 17 5 C 1S -0.04093 -0.07797 -0.03894 -0.14387 0.21517 18 1PX -0.19432 0.05877 0.08907 0.15713 -0.03081 19 1PY 0.05153 0.14612 0.10898 0.39507 -0.34763 20 1PZ -0.34645 -0.03317 -0.01237 -0.08354 0.12511 21 6 C 1S -0.00422 -0.05843 0.08464 0.15390 -0.04080 22 1PX 0.16909 -0.13736 0.09727 0.15695 -0.01595 23 1PY -0.10997 0.02495 -0.14253 0.44572 -0.47634 24 1PZ 0.25358 0.05747 -0.04474 -0.05508 -0.00771 25 7 H 1S -0.22919 0.07073 0.00890 -0.00820 -0.03266 26 8 H 1S 0.08353 0.10693 0.02047 -0.01045 0.01558 27 9 H 1S 0.08352 0.10694 -0.02047 -0.01045 -0.01558 28 10 H 1S 0.29790 0.00878 0.00963 -0.04792 -0.05481 29 11 H 1S -0.08783 0.01652 -0.06459 -0.13061 0.00024 30 12 H 1S -0.08782 0.01652 0.06459 -0.13061 -0.00027 31 13 H 1S 0.29790 0.00878 -0.00963 -0.04793 0.05480 32 14 H 1S 0.19987 0.05363 0.05792 0.02094 -0.01779 33 15 H 1S -0.22919 0.07073 -0.00890 -0.00819 0.03266 34 16 H 1S 0.19987 0.05362 -0.05793 0.02094 0.01779 21 22 23 24 25 V V V V V Eigenvalues -- 0.15236 0.18095 0.18709 0.19856 0.20902 1 1 C 1S 0.00551 -0.03272 0.24598 0.02640 0.06942 2 1PX 0.02617 0.31676 -0.31413 0.13547 -0.01573 3 1PY -0.08414 -0.30802 0.19736 0.04229 0.01042 4 1PZ 0.02971 0.00208 0.17433 0.15054 -0.02529 5 2 C 1S -0.00551 0.03271 0.24596 -0.02642 0.06944 6 1PX 0.02617 0.31673 0.31415 0.13546 0.01570 7 1PY 0.08414 0.30802 0.19737 -0.04230 0.01044 8 1PZ 0.02971 0.00209 -0.17432 0.15054 0.02523 9 3 C 1S -0.02626 -0.20441 -0.18407 -0.03177 -0.02851 10 1PX 0.10884 0.34149 0.34738 0.14202 0.20904 11 1PY -0.10149 0.03065 0.18470 0.00538 0.04929 12 1PZ 0.00571 -0.16955 -0.21185 0.21376 0.31988 13 4 C 1S -0.19455 0.15265 0.05344 0.07478 0.02351 14 1PX 0.62784 -0.05765 0.03658 -0.12656 -0.03543 15 1PY -0.02306 -0.18644 -0.08396 -0.15275 -0.06677 16 1PZ 0.09836 -0.15866 -0.06405 0.26303 0.21682 17 5 C 1S 0.19456 -0.15265 0.05343 -0.07479 0.02350 18 1PX 0.62783 -0.05765 -0.03659 -0.12656 0.03542 19 1PY 0.02306 0.18643 -0.08396 0.15275 -0.06672 20 1PZ 0.09837 -0.15866 0.06405 0.26303 -0.21674 21 6 C 1S 0.02626 0.20442 -0.18408 0.03178 -0.02850 22 1PX 0.10883 0.34150 -0.34737 0.14204 -0.20903 23 1PY 0.10148 -0.03065 0.18469 -0.00538 0.04929 24 1PZ 0.00571 -0.16955 0.21185 0.21376 -0.31994 25 7 H 1S -0.13524 -0.07657 -0.07509 -0.21691 -0.31877 26 8 H 1S -0.01585 0.01615 -0.00200 -0.15275 -0.09082 27 9 H 1S 0.01585 -0.01614 -0.00200 0.15276 -0.09087 28 10 H 1S -0.07394 0.11020 0.04627 -0.27969 -0.21029 29 11 H 1S -0.04557 -0.07703 -0.04568 0.26609 0.17012 30 12 H 1S 0.04558 0.07704 -0.04568 -0.26609 0.17004 31 13 H 1S 0.07394 -0.11020 0.04627 0.27969 -0.21021 32 14 H 1S -0.01153 0.06982 -0.11274 -0.23676 0.32963 33 15 H 1S 0.13524 0.07656 -0.07506 0.21693 -0.31880 34 16 H 1S 0.01154 -0.06981 -0.11273 0.23675 0.32958 26 27 28 29 30 V V V V V Eigenvalues -- 0.21050 0.22235 0.22953 0.23295 0.23442 1 1 C 1S -0.06207 0.01166 -0.34061 0.07130 0.05850 2 1PX -0.09923 -0.06531 -0.05876 -0.04883 0.13610 3 1PY -0.10001 0.00674 -0.04049 -0.00283 0.06534 4 1PZ -0.24347 0.04152 0.12617 -0.04269 0.25958 5 2 C 1S 0.06207 0.01164 0.34059 0.07129 -0.05850 6 1PX -0.09923 0.06532 -0.05876 0.04889 0.13612 7 1PY 0.10001 0.00675 0.04049 -0.00284 -0.06533 8 1PZ -0.24347 -0.04152 0.12613 0.04280 0.25956 9 3 C 1S -0.05570 -0.08012 -0.27456 -0.17824 0.14674 10 1PX -0.00557 -0.13051 -0.11732 -0.07596 -0.06088 11 1PY -0.00163 0.08170 0.04027 0.08936 0.00294 12 1PZ -0.25854 -0.17643 -0.08769 0.14661 -0.17640 13 4 C 1S 0.01054 -0.15390 0.05169 -0.27612 -0.29547 14 1PX -0.00459 -0.12747 0.06752 -0.10961 -0.03707 15 1PY -0.15420 -0.16035 -0.01819 -0.11614 -0.14787 16 1PZ 0.27416 0.32650 0.02225 -0.24529 0.00180 17 5 C 1S -0.01054 -0.15390 -0.05168 -0.27619 0.29554 18 1PX -0.00461 0.12748 0.06752 0.10963 -0.03711 19 1PY 0.15421 -0.16034 0.01820 -0.11618 0.14789 20 1PZ 0.27424 -0.32649 0.02220 0.24532 0.00177 21 6 C 1S 0.05570 -0.08013 0.27461 -0.17825 -0.14681 22 1PX -0.00553 0.13050 -0.11735 0.07592 -0.06084 23 1PY 0.00163 0.08170 -0.04027 0.08937 -0.00295 24 1PZ -0.25845 0.17642 -0.08766 -0.14668 -0.17641 25 7 H 1S 0.17596 0.23674 0.31200 0.10027 0.01963 26 8 H 1S 0.21848 0.02642 -0.37466 -0.11285 -0.20961 27 9 H 1S -0.21847 0.02639 0.37471 -0.11275 0.20962 28 10 H 1S -0.24246 -0.14677 -0.06004 0.39673 0.22653 29 11 H 1S 0.25412 0.41702 -0.04287 0.13718 0.28963 30 12 H 1S -0.25418 0.41702 0.04289 0.13723 -0.28968 31 13 H 1S 0.24253 -0.14676 0.06000 0.39681 -0.22660 32 14 H 1S 0.21418 -0.09022 -0.11522 0.25043 0.24479 33 15 H 1S -0.17588 0.23674 -0.31205 0.10021 -0.01957 34 16 H 1S -0.21427 -0.09024 0.11515 0.25037 -0.24474 31 32 33 34 V V V V Eigenvalues -- 0.23513 0.23609 0.23947 0.25424 1 1 C 1S -0.22585 -0.07885 0.31666 -0.24601 2 1PX -0.21735 0.07513 0.24974 -0.02057 3 1PY -0.04576 -0.03130 -0.02060 0.04753 4 1PZ -0.24942 0.02303 0.02714 0.40014 5 2 C 1S 0.22584 -0.07900 -0.31666 -0.24603 6 1PX -0.21737 -0.07500 0.24973 0.02056 7 1PY 0.04574 -0.03135 0.02060 0.04753 8 1PZ -0.24941 -0.02286 0.02716 -0.40017 9 3 C 1S -0.10583 0.34894 -0.25447 -0.09003 10 1PX 0.09856 0.16158 -0.23131 -0.01253 11 1PY 0.07550 0.00259 -0.00751 0.01326 12 1PZ 0.17137 -0.02830 0.07779 0.12080 13 4 C 1S -0.25164 -0.21841 -0.09850 -0.01255 14 1PX -0.03387 -0.13671 0.05309 0.00084 15 1PY -0.17313 -0.06543 -0.08070 -0.00920 16 1PZ -0.10156 -0.04071 -0.01153 -0.02520 17 5 C 1S 0.25145 -0.21846 0.09849 -0.01255 18 1PX -0.03377 0.13671 0.05310 -0.00084 19 1PY 0.17306 -0.06549 0.08070 -0.00920 20 1PZ -0.10148 0.04075 -0.01152 0.02520 21 6 C 1S 0.10595 0.34881 0.25448 -0.09003 22 1PX 0.09851 -0.16163 -0.23132 0.01253 23 1PY -0.07546 0.00263 0.00751 0.01326 24 1PZ 0.17135 0.02819 0.07778 -0.12079 25 7 H 1S -0.08201 -0.32652 0.27780 0.01111 26 8 H 1S 0.06179 0.08811 0.21025 0.48446 27 9 H 1S -0.06179 0.08816 -0.21027 0.48442 28 10 H 1S 0.28049 0.20077 0.06878 0.01888 29 11 H 1S 0.21440 0.19341 0.07907 0.00052 30 12 H 1S -0.21425 0.19344 -0.07906 0.00052 31 13 H 1S -0.28028 0.20085 -0.06877 0.01888 32 14 H 1S -0.20422 -0.27106 -0.24555 0.13266 33 15 H 1S 0.08189 -0.32652 -0.27781 0.01111 34 16 H 1S 0.20415 -0.27123 0.24555 0.13267 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11842 2 1PX -0.03188 1.01771 3 1PY -0.05313 0.05486 0.97539 4 1PZ -0.05232 -0.01539 -0.01262 1.06713 5 2 C 1S 0.31085 0.39912 -0.10423 0.28235 1.11842 6 1PX -0.39913 -0.48406 -0.20471 -0.28733 0.03188 7 1PY -0.10423 0.20468 0.85494 -0.19693 -0.05313 8 1PZ -0.28234 -0.28732 0.19694 -0.13893 0.05232 9 3 C 1S -0.01102 -0.00485 0.01464 0.00531 0.23096 10 1PX 0.00678 -0.00086 -0.03353 0.01805 -0.29410 11 1PY 0.01896 -0.01243 -0.07607 0.02194 -0.36064 12 1PZ 0.01273 -0.01373 -0.02200 0.00298 0.16706 13 4 C 1S -0.00920 -0.01725 -0.07266 0.00867 -0.00305 14 1PX 0.01894 -0.03668 -0.04528 0.02066 -0.00409 15 1PY -0.00746 0.04771 0.13073 -0.02862 0.00350 16 1PZ 0.00318 0.00340 0.01138 0.00187 -0.00780 17 5 C 1S -0.00305 -0.00913 0.00095 0.00777 -0.00920 18 1PX 0.00409 0.00460 0.00223 0.00025 -0.01894 19 1PY 0.00350 -0.02354 -0.05253 0.01773 -0.00746 20 1PZ 0.00780 -0.01522 -0.02089 0.00647 -0.00318 21 6 C 1S 0.23096 -0.32623 0.19774 0.17994 -0.01102 22 1PX 0.29412 -0.28069 0.22913 0.18942 -0.00678 23 1PY -0.36063 0.48931 -0.06097 -0.26725 0.01896 24 1PZ -0.16705 0.20634 -0.15756 -0.02811 -0.01273 25 7 H 1S 0.03956 0.04718 0.00223 0.01957 -0.00653 26 8 H 1S -0.00908 -0.01383 0.01765 -0.02063 0.57483 27 9 H 1S 0.57483 -0.00089 -0.09565 -0.79193 -0.00908 28 10 H 1S 0.00171 0.00137 -0.00259 0.00071 0.00089 29 11 H 1S 0.00140 0.01639 0.04807 -0.00706 0.03769 30 12 H 1S 0.03768 -0.04475 -0.00882 0.02153 0.00140 31 13 H 1S 0.00089 0.00222 0.00334 0.00029 0.00171 32 14 H 1S 0.00543 -0.00053 -0.02659 -0.00252 -0.01444 33 15 H 1S -0.00653 0.01511 0.02179 -0.00754 0.03956 34 16 H 1S -0.01444 0.00680 0.04857 -0.02000 0.00543 6 7 8 9 10 6 1PX 1.01772 7 1PY -0.05486 0.97539 8 1PZ -0.01539 0.01262 1.06713 9 3 C 1S 0.32621 0.19775 -0.17995 1.09057 10 1PX -0.28066 -0.22914 0.18941 0.05319 1.04572 11 1PY -0.48931 -0.06100 0.26726 0.00516 0.00392 12 1PZ 0.20634 0.15758 -0.02812 -0.02291 0.03870 13 4 C 1S 0.00913 0.00095 -0.00777 0.18634 -0.22126 14 1PX 0.00460 -0.00223 0.00025 0.18214 -0.10279 15 1PY 0.02354 -0.05252 -0.01773 -0.37484 0.35252 16 1PZ -0.01522 0.02089 0.00647 -0.08861 0.08237 17 5 C 1S 0.01726 -0.07266 -0.00867 -0.00167 0.01338 18 1PX -0.03668 0.04527 0.02066 -0.00957 0.02851 19 1PY -0.04772 0.13073 0.02863 0.01607 -0.00916 20 1PZ 0.00340 -0.01138 0.00187 0.00775 0.00121 21 6 C 1S 0.00485 0.01464 -0.00531 0.00388 -0.00297 22 1PX -0.00085 0.03352 0.01805 0.00297 -0.00199 23 1PY 0.01242 -0.07607 -0.02194 -0.04687 0.04681 24 1PZ -0.01373 0.02200 0.00298 -0.00042 0.00049 25 7 H 1S -0.01511 0.02179 0.00754 0.52142 0.72850 26 8 H 1S 0.00091 -0.09566 0.79193 -0.01449 0.01591 27 9 H 1S 0.01383 0.01765 0.02063 -0.01140 0.00309 28 10 H 1S -0.00222 0.00334 -0.00029 -0.00160 0.00225 29 11 H 1S 0.04475 -0.00882 -0.02153 -0.00862 0.00869 30 12 H 1S -0.01639 0.04807 0.00706 0.03651 -0.03507 31 13 H 1S -0.00137 -0.00259 -0.00071 0.00360 -0.00578 32 14 H 1S -0.00680 0.04857 0.02000 0.00342 -0.00543 33 15 H 1S -0.04718 0.00223 -0.01957 -0.00101 0.00289 34 16 H 1S 0.00053 -0.02659 0.00252 0.51404 0.11051 11 12 13 14 15 11 1PY 0.96815 12 1PZ 0.00910 1.12829 13 4 C 1S 0.36051 0.07480 1.10086 14 1PX 0.30813 0.06931 0.01832 0.98687 15 1PY -0.53200 -0.12563 0.02708 0.03791 1.03009 16 1PZ -0.15536 0.03222 0.00909 -0.00664 -0.02095 17 5 C 1S 0.00379 0.00686 0.21145 -0.43220 -0.06023 18 1PX -0.03417 -0.00013 0.43220 -0.71616 -0.04476 19 1PY -0.00197 0.00488 -0.06022 0.04475 0.12536 20 1PZ 0.00622 0.00042 0.07454 -0.13596 -0.00917 21 6 C 1S -0.04687 0.00042 -0.00167 0.00957 0.01607 22 1PX -0.04681 0.00049 -0.01338 0.02850 0.00916 23 1PY 0.03177 -0.01473 0.00379 0.03417 -0.00196 24 1PZ 0.01472 0.00140 -0.00686 -0.00013 -0.00488 25 7 H 1S 0.01131 0.41212 -0.01592 0.00174 0.01945 26 8 H 1S 0.02426 -0.01879 -0.00242 -0.00496 -0.00217 27 9 H 1S 0.01884 -0.00367 -0.00164 -0.00362 -0.00082 28 10 H 1S -0.01000 -0.00691 0.50822 0.13510 0.17995 29 11 H 1S 0.00504 -0.00090 0.51276 0.32656 0.59483 30 12 H 1S 0.04066 0.00874 -0.01683 0.00069 0.02351 31 13 H 1S 0.00574 0.00298 -0.00159 0.00710 -0.00132 32 14 H 1S -0.00960 0.00141 -0.00363 -0.00515 0.00681 33 15 H 1S 0.01124 0.00001 0.02895 -0.05501 -0.00349 34 16 H 1S -0.07365 -0.82863 -0.00042 -0.00343 0.00259 16 17 18 19 20 16 1PZ 1.13379 17 5 C 1S -0.07454 1.10086 18 1PX -0.13596 -0.01832 0.98688 19 1PY 0.00916 0.02708 -0.03791 1.03008 20 1PZ 0.04236 -0.00909 -0.00664 0.02095 1.13379 21 6 C 1S -0.00775 0.18634 -0.18213 -0.37485 0.08860 22 1PX 0.00121 0.22125 -0.10278 -0.35251 0.08237 23 1PY -0.00622 0.36052 -0.30812 -0.53203 0.15536 24 1PZ 0.00042 -0.07480 0.06930 0.12562 0.03222 25 7 H 1S 0.00268 0.02895 0.05501 -0.00349 0.00565 26 8 H 1S 0.00008 -0.00164 0.00362 -0.00082 0.00030 27 9 H 1S -0.00030 -0.00242 0.00496 -0.00217 -0.00008 28 10 H 1S 0.81685 -0.00159 -0.00710 -0.00132 -0.00894 29 11 H 1S -0.49727 -0.01682 -0.00069 0.02351 -0.00330 30 12 H 1S 0.00330 0.51276 -0.32658 0.59482 0.49727 31 13 H 1S 0.00894 0.50822 -0.13510 0.17995 -0.81685 32 14 H 1S 0.00003 -0.00042 0.00343 0.00259 -0.01102 33 15 H 1S -0.00565 -0.01592 -0.00174 0.01945 -0.00268 34 16 H 1S 0.01102 -0.00363 0.00515 0.00681 -0.00003 21 22 23 24 25 21 6 C 1S 1.09057 22 1PX -0.05319 1.04572 23 1PY 0.00516 -0.00391 0.96815 24 1PZ 0.02290 0.03870 -0.00910 1.12829 25 7 H 1S -0.00101 -0.00289 0.01124 -0.00001 0.86981 26 8 H 1S -0.01140 -0.00309 0.01884 0.00367 -0.01044 27 9 H 1S -0.01449 -0.01591 0.02426 0.01879 0.00747 28 10 H 1S 0.00360 0.00578 0.00574 -0.00298 -0.01380 29 11 H 1S 0.03651 0.03507 0.04066 -0.00874 0.01045 30 12 H 1S -0.00862 -0.00869 0.00504 0.00090 -0.00888 31 13 H 1S -0.00160 -0.00225 -0.01000 0.00691 -0.00064 32 14 H 1S 0.51404 -0.11052 -0.07366 0.82863 -0.00139 33 15 H 1S 0.52142 -0.72849 0.01129 -0.41213 0.00955 34 16 H 1S 0.00342 0.00543 -0.00960 -0.00141 0.01352 26 27 28 29 30 26 8 H 1S 0.86234 27 9 H 1S 0.08071 0.86234 28 10 H 1S 0.00691 0.00219 0.87139 29 11 H 1S 0.00580 -0.00117 0.01521 0.87256 30 12 H 1S -0.00117 0.00580 -0.01710 0.01458 0.87256 31 13 H 1S 0.00219 0.00691 0.05545 -0.01710 0.01521 32 14 H 1S 0.01480 0.06597 0.00459 0.00334 -0.01463 33 15 H 1S 0.00747 -0.01044 -0.00064 -0.00888 0.01045 34 16 H 1S 0.06597 0.01480 0.05490 -0.01463 0.00334 31 32 33 34 31 13 H 1S 0.87139 32 14 H 1S 0.05490 0.86092 33 15 H 1S -0.01380 0.01352 0.86981 34 16 H 1S 0.00459 0.00408 -0.00139 0.86092 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11842 2 1PX 0.00000 1.01771 3 1PY 0.00000 0.00000 0.97539 4 1PZ 0.00000 0.00000 0.00000 1.06713 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11842 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01772 7 1PY 0.00000 0.97539 8 1PZ 0.00000 0.00000 1.06713 9 3 C 1S 0.00000 0.00000 0.00000 1.09057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04572 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96815 12 1PZ 0.00000 1.12829 13 4 C 1S 0.00000 0.00000 1.10086 14 1PX 0.00000 0.00000 0.00000 0.98687 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03009 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13379 17 5 C 1S 0.00000 1.10086 18 1PX 0.00000 0.00000 0.98688 19 1PY 0.00000 0.00000 0.00000 1.03008 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13379 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09057 22 1PX 0.00000 1.04572 23 1PY 0.00000 0.00000 0.96815 24 1PZ 0.00000 0.00000 0.00000 1.12829 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86981 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86234 27 9 H 1S 0.00000 0.86234 28 10 H 1S 0.00000 0.00000 0.87139 29 11 H 1S 0.00000 0.00000 0.00000 0.87256 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87256 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87139 32 14 H 1S 0.00000 0.86092 33 15 H 1S 0.00000 0.00000 0.86981 34 16 H 1S 0.00000 0.00000 0.00000 0.86092 Gross orbital populations: 1 1 1 C 1S 1.11842 2 1PX 1.01771 3 1PY 0.97539 4 1PZ 1.06713 5 2 C 1S 1.11842 6 1PX 1.01772 7 1PY 0.97539 8 1PZ 1.06713 9 3 C 1S 1.09057 10 1PX 1.04572 11 1PY 0.96815 12 1PZ 1.12829 13 4 C 1S 1.10086 14 1PX 0.98687 15 1PY 1.03009 16 1PZ 1.13379 17 5 C 1S 1.10086 18 1PX 0.98688 19 1PY 1.03008 20 1PZ 1.13379 21 6 C 1S 1.09057 22 1PX 1.04572 23 1PY 0.96815 24 1PZ 1.12829 25 7 H 1S 0.86981 26 8 H 1S 0.86234 27 9 H 1S 0.86234 28 10 H 1S 0.87139 29 11 H 1S 0.87256 30 12 H 1S 0.87256 31 13 H 1S 0.87139 32 14 H 1S 0.86092 33 15 H 1S 0.86981 34 16 H 1S 0.86092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178640 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.232724 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251612 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251611 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871388 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872561 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872561 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871389 0.000000 0.000000 0.000000 14 H 0.000000 0.860919 0.000000 0.000000 15 H 0.000000 0.000000 0.869808 0.000000 16 H 0.000000 0.000000 0.000000 0.860919 Mulliken charges: 1 1 C -0.178640 2 C -0.178654 3 C -0.232724 4 C -0.251612 5 C -0.251611 6 C -0.232727 7 H 0.130192 8 H 0.137661 9 H 0.137659 10 H 0.128612 11 H 0.127439 12 H 0.127439 13 H 0.128611 14 H 0.139081 15 H 0.130192 16 H 0.139081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040980 2 C -0.040993 3 C 0.036549 4 C 0.004439 5 C 0.004439 6 C 0.036547 APT charges: 1 1 C -0.249673 2 C -0.249697 3 C -0.137520 4 C -0.256435 5 C -0.256434 6 C -0.137529 7 H 0.126008 8 H 0.152248 9 H 0.152244 10 H 0.116146 11 H 0.122018 12 H 0.122018 13 H 0.116145 14 H 0.127206 15 H 0.126009 16 H 0.127206 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097429 2 C -0.097449 3 C 0.115694 4 C -0.018271 5 C -0.018271 6 C 0.115686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475442387493D+02 E-N=-2.531118456699D+02 KE=-2.110399630815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090955 -1.114118 2 O -0.952485 -0.975130 3 O -0.923852 -0.946878 4 O -0.774601 -0.789960 5 O -0.736249 -0.758185 6 O -0.704587 -0.728967 7 O -0.567120 -0.571502 8 O -0.556478 -0.548201 9 O -0.556020 -0.570293 10 O -0.530362 -0.525084 11 O -0.479951 -0.448682 12 O -0.453771 -0.473619 13 O -0.451032 -0.460470 14 O -0.437829 -0.440724 15 O -0.429088 -0.432903 16 O -0.413245 -0.440244 17 O -0.301768 -0.327039 18 V 0.022534 -0.280803 19 V 0.136196 -0.194413 20 V 0.144745 -0.188127 21 V 0.152361 -0.183953 22 V 0.180949 -0.174067 23 V 0.187090 -0.172358 24 V 0.198559 -0.236248 25 V 0.209023 -0.233615 26 V 0.210505 -0.218281 27 V 0.222348 -0.217586 28 V 0.229532 -0.252329 29 V 0.232954 -0.230498 30 V 0.234422 -0.222255 31 V 0.235125 -0.202564 32 V 0.236093 -0.241489 33 V 0.239465 -0.212950 34 V 0.254241 -0.208422 Total kinetic energy from orbitals=-2.110399630815D+01 Exact polarizability: 60.269 0.000 37.951 9.446 0.000 39.403 Approx polarizability: 39.521 0.000 25.670 7.292 0.000 29.207 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 --- -1.4552 -0.1777 -0.0110 0.0793 3.9466 6.4936 Low frequencies --- 159.8701 254.6371 353.9164 Diagonal vibrational polarizability: 7.1081915 3.2657913 3.9207883 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 -- 159.8700 254.6371 353.9164 Red. masses -- 1.6427 1.8495 2.1784 Frc consts -- 0.0247 0.0707 0.1608 IR Inten -- 0.0850 0.3852 4.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.02 -0.07 0.09 0.10 0.16 0.08 2 6 0.03 -0.01 -0.04 0.02 0.07 0.09 0.10 -0.16 0.08 3 6 -0.02 0.03 -0.06 -0.03 0.00 -0.14 -0.05 -0.04 -0.03 4 6 -0.03 -0.02 0.14 0.02 -0.02 0.06 -0.06 -0.05 -0.03 5 6 0.03 -0.02 -0.14 0.02 0.02 0.06 -0.06 0.05 -0.03 6 6 0.02 0.03 0.06 -0.03 0.00 -0.14 -0.05 0.04 -0.03 7 1 0.03 0.00 -0.16 0.09 -0.02 -0.39 0.00 0.04 -0.13 8 1 0.09 -0.03 -0.04 0.05 0.27 0.12 0.32 -0.54 -0.01 9 1 -0.09 -0.03 0.04 0.05 -0.27 0.12 0.32 0.54 -0.01 10 1 -0.22 -0.28 0.25 0.03 -0.18 0.10 -0.09 -0.10 -0.01 11 1 0.09 0.14 0.42 0.04 0.07 0.19 -0.02 -0.03 0.01 12 1 -0.09 0.14 -0.42 0.04 -0.07 0.19 -0.02 0.03 0.01 13 1 0.22 -0.28 -0.25 0.03 0.18 0.10 -0.09 0.10 -0.01 14 1 0.14 0.13 0.09 -0.31 0.01 -0.19 -0.13 0.07 -0.05 15 1 -0.03 0.00 0.16 0.09 0.02 -0.39 0.00 -0.04 -0.13 16 1 -0.14 0.13 -0.09 -0.31 -0.01 -0.19 -0.13 -0.07 -0.05 4 5 6 A A A Frequencies -- 472.9566 529.7878 550.9601 Red. masses -- 3.6841 2.3171 2.0426 Frc consts -- 0.4855 0.3832 0.3653 IR Inten -- 0.0124 0.7422 10.0422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 0.07 -0.10 -0.12 0.15 -0.04 0.02 0.01 2 6 0.04 0.18 -0.07 0.10 -0.12 -0.15 -0.04 -0.02 0.01 3 6 0.25 -0.03 -0.04 0.04 0.07 0.04 -0.09 0.07 0.01 4 6 0.03 -0.14 0.00 -0.01 0.04 -0.01 0.12 0.13 0.03 5 6 -0.03 -0.14 0.00 0.01 0.04 0.01 0.12 -0.13 0.03 6 6 -0.25 -0.03 0.04 -0.04 0.07 -0.04 -0.09 -0.07 0.01 7 1 0.15 -0.03 0.14 -0.07 0.10 0.29 -0.01 -0.06 -0.16 8 1 0.07 0.25 -0.05 0.29 -0.28 -0.17 0.08 -0.28 -0.05 9 1 -0.07 0.25 0.05 -0.29 -0.28 0.17 0.08 0.28 -0.05 10 1 -0.04 -0.24 0.04 0.00 0.11 -0.02 0.26 0.37 -0.08 11 1 -0.06 -0.03 0.09 -0.02 0.02 -0.05 -0.01 0.04 -0.20 12 1 0.06 -0.03 -0.09 0.02 0.02 0.05 -0.01 -0.04 -0.20 13 1 0.04 -0.24 -0.04 0.00 0.11 0.02 0.26 -0.37 -0.08 14 1 -0.44 -0.03 -0.01 -0.31 0.19 -0.08 -0.26 -0.11 -0.04 15 1 -0.15 -0.03 -0.14 0.07 0.10 -0.29 -0.01 0.06 -0.16 16 1 0.44 -0.03 0.01 0.31 0.19 0.08 -0.26 0.11 -0.04 7 8 9 A A A Frequencies -- 750.8671 831.8022 839.6925 Red. masses -- 1.4776 1.4011 2.0286 Frc consts -- 0.4908 0.5712 0.8427 IR Inten -- 32.7258 0.5337 123.4998 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 -0.03 0.02 0.02 0.06 0.17 -0.01 2 6 0.06 -0.06 -0.03 0.03 0.02 -0.02 0.06 -0.17 -0.01 3 6 0.02 -0.06 0.00 0.07 -0.01 0.06 -0.07 0.02 0.02 4 6 -0.06 -0.03 0.07 0.03 0.00 0.08 0.05 0.07 -0.04 5 6 -0.06 0.03 0.07 -0.03 0.00 -0.08 0.05 -0.07 -0.04 6 6 0.02 0.06 0.00 -0.07 -0.01 -0.06 -0.07 -0.02 0.02 7 1 0.08 -0.04 -0.13 0.22 -0.17 -0.29 -0.09 0.04 0.06 8 1 -0.12 0.28 0.04 0.07 -0.10 -0.04 -0.29 0.48 0.12 9 1 -0.12 -0.28 0.04 -0.07 -0.10 0.04 -0.29 -0.48 0.12 10 1 0.19 0.30 -0.09 0.05 0.30 -0.03 -0.11 -0.09 0.04 11 1 -0.19 -0.25 -0.33 0.00 -0.19 -0.20 0.12 0.19 0.20 12 1 -0.19 0.25 -0.33 0.00 -0.19 0.20 0.12 -0.19 0.20 13 1 0.19 -0.30 -0.09 -0.05 0.30 0.03 -0.12 0.09 0.04 14 1 -0.12 -0.05 -0.04 0.31 0.18 0.05 -0.04 0.00 0.02 15 1 0.08 0.04 -0.13 -0.22 -0.17 0.29 -0.09 -0.04 0.06 16 1 -0.12 0.05 -0.04 -0.31 0.18 -0.05 -0.04 0.00 0.02 10 11 12 A A A Frequencies -- 883.4729 926.7590 957.4422 Red. masses -- 3.2505 1.3779 1.2359 Frc consts -- 1.4948 0.6972 0.6675 IR Inten -- 8.6306 4.0249 41.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.02 -0.03 0.01 -0.03 0.04 2 6 0.00 -0.02 -0.02 0.00 0.02 -0.03 -0.01 -0.03 -0.04 3 6 0.07 -0.17 -0.03 0.06 0.00 0.10 -0.04 -0.02 -0.04 4 6 0.12 0.23 0.00 -0.01 0.00 -0.04 -0.02 0.00 0.06 5 6 -0.12 0.23 0.00 -0.01 0.00 -0.04 0.02 0.00 -0.06 6 6 -0.07 -0.17 0.03 0.06 0.00 0.10 0.04 -0.02 0.04 7 1 0.02 -0.38 0.06 0.25 0.00 -0.34 -0.13 -0.20 0.15 8 1 -0.01 0.00 -0.01 -0.21 -0.10 -0.04 -0.11 0.51 0.07 9 1 0.01 0.00 0.01 -0.21 0.10 -0.04 0.11 0.51 -0.07 10 1 0.05 -0.08 0.07 -0.26 -0.02 0.02 0.03 0.18 -0.01 11 1 0.34 0.19 0.21 0.13 -0.01 0.06 0.01 -0.13 -0.11 12 1 -0.34 0.19 -0.21 0.13 0.01 0.06 -0.01 -0.13 0.11 13 1 -0.05 -0.08 -0.07 -0.26 0.02 0.02 -0.03 0.18 0.01 14 1 -0.11 -0.17 0.01 -0.40 0.00 -0.02 -0.13 0.25 0.02 15 1 -0.02 -0.38 -0.06 0.25 0.00 -0.34 0.13 -0.20 -0.15 16 1 0.11 -0.17 -0.01 -0.40 0.00 -0.02 0.13 0.25 -0.02 13 14 15 A A A Frequencies -- 995.6394 1012.3465 1036.5772 Red. masses -- 2.9615 1.5733 1.0248 Frc consts -- 1.7297 0.9500 0.6488 IR Inten -- 4.6865 24.5527 0.1467 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.12 -0.02 0.00 0.00 -0.01 2 6 0.02 0.00 -0.01 -0.02 0.12 0.02 0.00 0.00 -0.01 3 6 -0.10 0.16 0.04 -0.07 -0.04 -0.04 0.00 0.00 -0.01 4 6 0.06 -0.22 -0.01 -0.02 -0.02 0.04 0.01 0.01 0.02 5 6 0.06 0.22 -0.01 0.02 -0.02 -0.04 0.01 -0.01 0.02 6 6 -0.10 -0.16 0.04 0.07 -0.04 0.04 0.00 0.00 -0.01 7 1 -0.06 0.33 0.00 -0.19 -0.26 0.23 0.03 0.42 -0.06 8 1 -0.01 0.07 0.00 0.24 -0.44 -0.10 -0.18 -0.09 -0.02 9 1 -0.01 -0.07 0.00 -0.24 -0.44 0.10 -0.18 0.09 -0.02 10 1 0.09 -0.02 -0.05 0.02 0.07 0.00 0.19 -0.06 0.00 11 1 0.32 -0.39 -0.13 0.04 -0.14 -0.09 -0.12 0.07 0.00 12 1 0.32 0.39 -0.13 -0.04 -0.14 0.09 -0.12 -0.07 0.00 13 1 0.09 0.02 -0.05 -0.02 0.07 0.00 0.19 0.06 0.00 14 1 -0.05 -0.12 0.03 -0.13 0.10 0.00 0.00 0.46 0.04 15 1 -0.06 -0.33 0.00 0.19 -0.26 -0.23 0.03 -0.42 -0.06 16 1 -0.05 0.12 0.03 0.13 0.10 0.00 0.00 -0.46 0.04 16 17 18 A A A Frequencies -- 1048.7963 1126.6882 1140.4960 Red. masses -- 1.7558 2.3368 1.2949 Frc consts -- 1.1379 1.7477 0.9924 IR Inten -- 1.6671 2.1996 4.9925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.00 -0.02 0.00 0.03 -0.03 -0.03 2 6 0.03 0.03 -0.02 0.00 -0.02 0.00 0.03 0.03 -0.03 3 6 0.01 -0.09 -0.02 -0.05 0.08 -0.04 -0.04 -0.06 -0.02 4 6 -0.13 0.05 0.05 0.19 -0.05 0.10 -0.01 0.06 0.04 5 6 0.13 0.05 -0.05 -0.19 -0.05 -0.10 -0.01 -0.06 0.04 6 6 -0.01 -0.09 0.02 0.05 0.08 0.04 -0.04 0.06 -0.02 7 1 0.01 0.48 -0.02 -0.06 0.21 0.04 -0.07 0.19 0.06 8 1 0.07 0.07 -0.01 0.10 0.04 0.01 0.17 0.05 -0.03 9 1 -0.07 0.07 0.01 -0.10 0.04 -0.01 0.17 -0.05 -0.03 10 1 -0.09 0.15 0.01 0.09 0.20 0.03 -0.33 0.22 0.05 11 1 0.17 -0.22 -0.09 0.15 -0.16 -0.07 0.41 -0.23 -0.01 12 1 -0.17 -0.22 0.09 -0.15 -0.16 0.07 0.41 0.23 -0.01 13 1 0.09 0.15 -0.01 -0.09 0.20 -0.03 -0.33 -0.22 0.05 14 1 0.01 -0.33 -0.01 -0.16 -0.50 -0.06 0.01 0.18 0.00 15 1 -0.01 0.48 0.02 0.06 0.21 -0.04 -0.07 -0.19 0.06 16 1 -0.01 -0.33 0.01 0.16 -0.50 0.06 0.01 -0.18 0.00 19 20 21 A A A Frequencies -- 1142.1982 1186.5128 1202.1948 Red. masses -- 1.3980 1.3695 1.3803 Frc consts -- 1.0746 1.1360 1.1753 IR Inten -- 0.3770 1.4858 2.8966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.04 -0.04 0.04 0.07 0.07 -0.04 -0.05 2 6 0.02 0.03 -0.04 0.04 0.04 -0.07 0.07 0.04 -0.05 3 6 -0.04 0.01 0.05 -0.05 -0.01 0.08 -0.06 0.03 0.05 4 6 0.03 -0.03 -0.09 -0.02 0.00 0.00 -0.01 -0.02 0.00 5 6 -0.03 -0.03 0.09 0.02 0.00 0.00 -0.01 0.02 0.00 6 6 0.04 0.01 -0.05 0.05 -0.01 -0.08 -0.06 -0.03 0.05 7 1 -0.01 -0.06 -0.01 -0.03 -0.24 0.02 -0.04 -0.45 0.02 8 1 0.11 0.12 -0.02 0.29 0.23 -0.02 0.20 0.09 -0.04 9 1 -0.11 0.12 0.02 -0.29 0.23 0.02 0.20 -0.09 -0.04 10 1 -0.34 -0.04 0.00 0.10 -0.09 0.01 0.05 -0.06 0.00 11 1 0.52 -0.21 0.06 -0.26 0.15 0.02 -0.09 0.04 0.00 12 1 -0.52 -0.21 -0.06 0.26 0.15 -0.02 -0.09 -0.04 0.00 13 1 0.34 -0.04 0.00 -0.10 -0.09 -0.01 0.05 0.06 0.00 14 1 0.12 0.06 -0.01 0.19 -0.37 -0.07 -0.10 0.45 0.07 15 1 0.01 -0.06 0.01 0.03 -0.24 -0.02 -0.04 0.45 0.02 16 1 -0.12 0.06 0.01 -0.19 -0.37 0.07 -0.10 -0.45 0.07 22 23 24 A A A Frequencies -- 1225.6921 1225.8979 1231.2305 Red. masses -- 1.1627 1.2721 1.7152 Frc consts -- 1.0292 1.1264 1.5319 IR Inten -- 0.9078 2.8671 2.1448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.08 -0.04 0.03 0.07 -0.07 -0.03 2 6 -0.02 -0.03 0.02 0.08 0.04 0.03 0.07 0.07 -0.03 3 6 0.03 0.04 -0.04 -0.02 0.01 -0.05 -0.06 -0.10 0.06 4 6 -0.04 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.04 -0.03 5 6 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.03 6 6 -0.03 0.04 0.04 -0.02 -0.01 -0.05 -0.06 0.10 0.06 7 1 0.03 -0.27 -0.04 -0.09 -0.21 0.12 -0.11 0.20 0.15 8 1 -0.01 -0.04 0.01 -0.57 -0.27 0.00 0.03 -0.01 -0.03 9 1 0.01 -0.04 -0.01 -0.57 0.27 0.00 0.03 0.01 -0.03 10 1 -0.48 0.32 -0.01 -0.04 0.02 0.01 0.39 -0.29 -0.03 11 1 -0.12 0.08 0.02 0.09 -0.08 -0.03 0.08 0.02 0.04 12 1 0.12 0.08 -0.02 0.09 0.08 -0.03 0.08 -0.02 0.04 13 1 0.48 0.32 0.01 -0.05 -0.02 0.01 0.39 0.29 -0.03 14 1 -0.09 -0.24 0.00 0.05 0.00 -0.03 -0.23 -0.29 -0.02 15 1 -0.03 -0.27 0.04 -0.09 0.21 0.12 -0.11 -0.20 0.15 16 1 0.09 -0.24 0.00 0.05 0.00 -0.03 -0.23 0.29 -0.02 25 26 27 A A A Frequencies -- 1240.7422 1279.2624 1279.9578 Red. masses -- 1.2869 1.1003 1.1002 Frc consts -- 1.1673 1.0609 1.0620 IR Inten -- 1.3600 17.0769 14.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 -0.03 0.09 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.01 0.00 -0.01 -0.04 -0.05 -0.02 0.04 0.04 0.01 5 6 -0.01 0.00 0.01 -0.04 0.05 -0.02 -0.04 0.04 -0.01 6 6 -0.03 -0.02 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.02 0.11 -0.01 0.00 -0.01 0.00 -0.01 0.06 0.01 8 1 0.63 0.18 0.10 -0.02 -0.01 0.00 0.02 0.02 0.01 9 1 -0.63 0.18 -0.10 -0.02 0.01 0.00 -0.02 0.02 -0.01 10 1 -0.02 0.06 -0.02 0.19 0.44 -0.17 -0.33 -0.34 0.16 11 1 -0.01 0.06 0.05 0.14 0.21 0.42 -0.24 -0.14 -0.40 12 1 0.01 0.06 -0.05 0.14 -0.21 0.42 0.24 -0.14 0.40 13 1 0.02 0.06 0.02 0.19 -0.44 -0.17 0.33 -0.34 -0.16 14 1 -0.04 0.17 0.01 0.00 0.01 -0.01 0.01 0.05 0.00 15 1 -0.02 0.11 0.01 0.00 0.01 0.00 0.01 0.06 -0.01 16 1 0.04 0.17 -0.01 0.00 -0.01 -0.01 -0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1289.7582 1308.3410 1318.7975 Red. masses -- 1.2981 1.1320 1.3601 Frc consts -- 1.2723 1.1417 1.3937 IR Inten -- 14.3995 50.7651 4.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.02 -0.03 -0.03 2 6 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.03 0.03 3 6 0.01 0.07 0.00 0.05 0.00 -0.03 0.09 0.06 -0.04 4 6 -0.07 0.03 0.01 0.04 -0.04 0.00 -0.03 0.01 0.01 5 6 0.07 0.03 -0.01 0.04 0.04 0.00 0.03 0.01 -0.01 6 6 -0.01 0.07 0.00 0.05 0.00 -0.03 -0.09 0.06 0.04 7 1 0.14 -0.27 -0.27 -0.19 0.06 0.41 -0.16 -0.11 0.41 8 1 0.07 0.01 0.02 0.02 0.00 -0.01 0.03 0.00 0.02 9 1 -0.07 0.01 -0.02 0.02 0.00 -0.01 -0.03 0.00 -0.02 10 1 0.20 -0.25 0.04 -0.16 0.10 0.01 0.10 -0.12 0.01 11 1 0.19 -0.22 -0.13 -0.18 0.08 -0.01 0.13 -0.13 -0.07 12 1 -0.19 -0.22 0.13 -0.18 -0.08 -0.01 -0.13 -0.13 0.07 13 1 -0.20 -0.25 -0.04 -0.16 -0.10 0.01 -0.10 -0.12 -0.01 14 1 -0.29 -0.13 -0.08 -0.45 0.03 -0.10 0.44 -0.12 0.10 15 1 -0.14 -0.27 0.27 -0.19 -0.06 0.41 0.16 -0.11 -0.41 16 1 0.29 -0.13 0.08 -0.45 -0.03 -0.10 -0.44 -0.12 -0.10 31 32 33 A A A Frequencies -- 1334.3982 1639.5300 2663.1223 Red. masses -- 1.6649 8.2198 1.0805 Frc consts -- 1.7467 13.0181 4.5149 IR Inten -- 2.8808 3.3387 5.8297 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.02 0.50 -0.02 0.28 0.00 0.00 0.00 2 6 0.05 0.05 -0.02 -0.50 -0.02 -0.28 0.00 0.00 0.00 3 6 -0.09 -0.08 0.03 0.03 0.01 0.02 0.01 0.00 0.01 4 6 0.09 -0.06 0.00 -0.01 0.00 0.00 0.01 0.02 -0.05 5 6 0.09 0.06 0.00 0.01 0.00 0.00 -0.01 0.02 0.05 6 6 -0.09 0.08 0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.01 7 1 0.03 0.15 -0.16 0.05 0.20 -0.15 -0.11 0.00 -0.05 8 1 -0.03 -0.02 -0.02 0.13 -0.05 -0.29 0.00 0.00 0.01 9 1 -0.03 0.02 -0.02 -0.13 -0.05 0.29 0.00 0.00 -0.01 10 1 -0.34 0.17 0.03 0.01 -0.01 0.00 0.10 0.14 0.48 11 1 -0.41 0.22 -0.01 0.01 -0.01 -0.01 -0.19 -0.33 0.23 12 1 -0.41 -0.22 -0.01 -0.01 -0.01 0.01 0.19 -0.33 -0.23 13 1 -0.34 -0.17 0.03 -0.01 -0.01 0.00 -0.10 0.14 -0.48 14 1 0.20 -0.14 0.04 0.06 -0.04 -0.01 -0.04 -0.01 0.16 15 1 0.03 -0.15 -0.16 -0.05 0.20 0.15 0.11 0.00 0.05 16 1 0.20 0.14 0.04 -0.06 -0.04 0.01 0.04 -0.01 -0.16 34 35 36 A A A Frequencies -- 2676.6148 2688.9316 2691.9979 Red. masses -- 1.0858 1.0874 1.0909 Frc consts -- 4.5831 4.6322 4.6577 IR Inten -- 7.0472 0.0210 85.2973 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.03 -0.03 0.00 -0.05 0.02 0.00 0.04 4 6 0.01 0.01 -0.04 0.00 0.01 -0.02 -0.01 -0.01 0.04 5 6 0.01 -0.01 -0.04 0.00 0.01 0.02 -0.01 0.01 0.04 6 6 0.02 0.00 0.03 0.03 0.00 0.05 0.02 0.00 0.04 7 1 -0.26 0.00 -0.11 0.43 0.00 0.19 -0.36 0.00 -0.16 8 1 0.00 -0.01 0.04 -0.01 0.01 -0.08 0.00 -0.01 0.08 9 1 0.00 0.01 0.04 0.01 0.01 0.08 0.00 0.01 0.08 10 1 0.08 0.11 0.36 0.02 0.04 0.11 -0.05 -0.08 -0.24 11 1 -0.16 -0.29 0.20 -0.07 -0.12 0.09 0.15 0.27 -0.19 12 1 -0.16 0.29 0.20 0.07 -0.12 -0.09 0.15 -0.27 -0.19 13 1 0.08 -0.11 0.36 -0.02 0.04 -0.11 -0.05 0.08 -0.24 14 1 0.07 0.03 -0.33 0.11 0.05 -0.46 0.09 0.04 -0.37 15 1 -0.26 0.00 -0.11 -0.43 0.00 -0.19 -0.35 0.00 -0.16 16 1 0.07 -0.03 -0.33 -0.11 0.05 0.46 0.09 -0.04 -0.37 37 38 39 A A A Frequencies -- 2738.6117 2738.7752 2751.6933 Red. masses -- 1.0447 1.0514 1.0496 Frc consts -- 4.6162 4.6463 4.6826 IR Inten -- 41.2971 26.9185 78.7060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 4 6 -0.02 -0.04 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 5 6 0.02 -0.04 0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 0.00 -0.01 7 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.44 0.00 -0.23 8 1 0.00 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.04 -0.23 9 1 0.00 0.02 0.09 0.00 0.00 -0.01 -0.01 -0.04 -0.24 10 1 0.08 0.10 0.45 0.09 0.12 0.51 0.01 0.01 0.04 11 1 0.21 0.37 -0.30 0.18 0.33 -0.27 0.00 0.00 0.00 12 1 -0.21 0.37 0.30 0.18 -0.33 -0.27 0.00 0.00 0.00 13 1 -0.08 0.11 -0.46 0.09 -0.12 0.50 0.01 -0.01 0.04 14 1 0.01 0.01 -0.04 0.00 0.00 0.01 -0.07 -0.04 0.43 15 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.44 0.00 -0.23 16 1 -0.01 0.01 0.04 0.00 0.00 0.01 -0.07 0.04 0.43 40 41 42 A A A Frequencies -- 2752.0767 2757.4007 2770.0508 Red. masses -- 1.0567 1.0593 1.0765 Frc consts -- 4.7153 4.7454 4.8666 IR Inten -- 1.9594 0.3957 140.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 0.00 -0.01 -0.03 0.00 0.01 0.05 2 6 -0.01 0.01 -0.04 0.00 -0.01 0.03 0.00 -0.01 0.05 3 6 -0.03 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 0.02 7 1 0.33 0.00 0.17 0.31 0.00 0.17 0.11 0.00 0.06 8 1 0.02 -0.10 0.52 -0.01 0.09 -0.44 -0.03 0.12 -0.64 9 1 -0.02 -0.10 -0.51 0.01 0.09 0.44 -0.03 -0.12 -0.64 10 1 0.01 0.01 0.05 -0.01 -0.01 -0.04 0.00 -0.01 -0.03 11 1 0.03 0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.03 0.05 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.01 -0.05 0.01 -0.01 0.04 0.00 0.01 -0.03 14 1 -0.04 -0.03 0.27 -0.07 -0.04 0.40 0.04 0.02 -0.22 15 1 -0.33 0.00 -0.17 -0.31 0.00 -0.17 0.11 0.00 0.06 16 1 0.04 -0.03 -0.27 0.07 -0.04 -0.40 0.04 -0.02 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.04286 429.65581 661.90438 X 1.00000 0.00000 -0.00111 Y 0.00000 1.00000 0.00000 Z 0.00111 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25323 0.20159 0.13086 Rotational constants (GHZ): 5.27636 4.20043 2.72659 Zero-point vibrational energy 352937.2 (Joules/Mol) 84.35402 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.02 366.37 509.21 680.48 762.25 (Kelvin) 792.71 1080.33 1196.78 1208.13 1271.12 1333.40 1377.54 1432.50 1456.54 1491.40 1508.98 1621.05 1640.92 1643.37 1707.13 1729.69 1763.50 1763.79 1771.46 1785.15 1840.57 1841.57 1855.67 1882.41 1897.45 1919.90 2358.91 3831.63 3851.05 3868.77 3873.18 3940.25 3940.48 3959.07 3959.62 3967.28 3985.48 Zero-point correction= 0.134427 (Hartree/Particle) Thermal correction to Energy= 0.140104 Thermal correction to Enthalpy= 0.141048 Thermal correction to Gibbs Free Energy= 0.105714 Sum of electronic and zero-point Energies= 0.211352 Sum of electronic and thermal Energies= 0.217029 Sum of electronic and thermal Enthalpies= 0.217973 Sum of electronic and thermal Free Energies= 0.182640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.916 22.402 74.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.078 Vibrational 86.139 16.441 9.158 Vibration 1 0.622 1.892 2.551 Vibration 2 0.665 1.755 1.698 Vibration 3 0.730 1.567 1.149 Vibration 4 0.830 1.310 0.729 Vibration 5 0.885 1.184 0.588 Vibration 6 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.237093D-48 -48.625082 -111.963388 Total V=0 0.160980D+14 13.206771 30.409714 Vib (Bot) 0.726568D-61 -61.138724 -140.777114 Vib (Bot) 1 0.126461D+01 0.101958 0.234766 Vib (Bot) 2 0.764773D+00 -0.116467 -0.268176 Vib (Bot) 3 0.519978D+00 -0.284015 -0.653968 Vib (Bot) 4 0.355748D+00 -0.448857 -1.033531 Vib (Bot) 5 0.301933D+00 -0.520089 -1.197549 Vib (Bot) 6 0.284572D+00 -0.545808 -1.256769 Vib (V=0) 0.493320D+01 0.693129 1.595989 Vib (V=0) 1 0.185987D+01 0.269483 0.620507 Vib (V=0) 2 0.141372D+01 0.150362 0.346222 Vib (V=0) 3 0.122137D+01 0.086848 0.199975 Vib (V=0) 4 0.111364D+01 0.046746 0.107636 Vib (V=0) 5 0.108409D+01 0.035066 0.080743 Vib (V=0) 6 0.107531D+01 0.031534 0.072609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.111646D+06 5.047845 11.623092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042186 0.000000790 -0.000110062 2 6 0.000036493 -0.000000159 0.000109875 3 6 -0.000093351 0.000071942 0.000056655 4 6 0.000148728 -0.000075118 -0.000043785 5 6 -0.000149887 -0.000077943 0.000043168 6 6 0.000099419 0.000071476 -0.000054660 7 1 0.000005060 0.000005463 -0.000018985 8 1 0.000011393 0.000012385 -0.000050080 9 1 -0.000012231 0.000013039 0.000051326 10 1 -0.000008619 0.000003859 0.000021087 11 1 -0.000022808 -0.000010351 0.000018499 12 1 0.000023132 -0.000010694 -0.000018571 13 1 0.000008670 0.000004149 -0.000021027 14 1 -0.000013066 -0.000006903 0.000015635 15 1 -0.000004283 0.000004438 0.000018319 16 1 0.000013535 -0.000006373 -0.000017394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149887 RMS 0.000052643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104559 RMS 0.000021667 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 --- 0.00132 0.00553 0.01074 0.01471 0.02255 Eigenvalues --- 0.02671 0.03011 0.03043 0.03476 0.03627 Eigenvalues --- 0.03816 0.05038 0.05419 0.05468 0.05544 Eigenvalues --- 0.05882 0.06283 0.06921 0.07383 0.07933 Eigenvalues --- 0.08623 0.09730 0.09764 0.10179 0.14654 Eigenvalues --- 0.16937 0.23284 0.23697 0.25295 0.25311 Eigenvalues --- 0.25624 0.25689 0.26353 0.26858 0.27143 Eigenvalues --- 0.27799 0.27997 0.30884 0.33640 0.40838 Eigenvalues --- 0.41625 0.62231 Angle between quadratic step and forces= 76.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061894 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57587 0.00006 0.00000 0.00015 0.00015 2.57602 R2 2.81792 -0.00002 0.00000 0.00005 0.00005 2.81797 R3 2.04665 -0.00005 0.00000 -0.00024 -0.00024 2.04641 R4 2.81791 -0.00002 0.00000 0.00006 0.00006 2.81797 R5 2.04664 -0.00005 0.00000 -0.00023 -0.00023 2.04641 R6 2.99228 -0.00010 0.00000 -0.00056 -0.00056 2.99172 R7 2.07790 0.00000 0.00000 0.00001 0.00001 2.07791 R8 2.08266 0.00002 0.00000 0.00013 0.00013 2.08280 R9 2.94848 0.00006 0.00000 0.00038 0.00038 2.94886 R10 2.08828 0.00002 0.00000 0.00011 0.00011 2.08838 R11 2.08466 -0.00003 0.00000 -0.00012 -0.00012 2.08454 R12 2.99229 -0.00010 0.00000 -0.00057 -0.00057 2.99172 R13 2.08466 -0.00003 0.00000 -0.00012 -0.00012 2.08454 R14 2.08828 0.00002 0.00000 0.00011 0.00011 2.08838 R15 2.08267 0.00002 0.00000 0.00013 0.00013 2.08280 R16 2.07789 0.00000 0.00000 0.00002 0.00002 2.07791 A1 1.92806 -0.00002 0.00000 -0.00022 -0.00022 1.92784 A2 2.15472 0.00002 0.00000 0.00022 0.00022 2.15494 A3 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 A4 1.92803 -0.00002 0.00000 -0.00019 -0.00019 1.92784 A5 2.15474 0.00002 0.00000 0.00020 0.00020 2.15494 A6 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 A7 1.72229 0.00000 0.00000 0.00003 0.00003 1.72232 A8 2.00253 0.00000 0.00000 0.00016 0.00016 2.00269 A9 1.99809 0.00000 0.00000 -0.00009 -0.00009 1.99800 A10 1.93172 0.00000 0.00000 0.00013 0.00013 1.93185 A11 1.93337 0.00001 0.00000 0.00016 0.00016 1.93353 A12 1.87309 -0.00001 0.00000 -0.00034 -0.00034 1.87275 A13 2.05150 0.00000 0.00000 -0.00026 -0.00026 2.05124 A14 1.87491 0.00000 0.00000 0.00022 0.00022 1.87512 A15 1.88230 0.00001 0.00000 0.00041 0.00041 1.88271 A16 1.89059 -0.00001 0.00000 -0.00023 -0.00023 1.89037 A17 1.89209 -0.00001 0.00000 -0.00012 -0.00012 1.89196 A18 1.86434 0.00000 0.00000 0.00001 0.00001 1.86434 A19 2.05150 0.00000 0.00000 -0.00026 -0.00026 2.05124 A20 1.89209 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A21 1.89059 -0.00001 0.00000 -0.00023 -0.00023 1.89037 A22 1.88230 0.00001 0.00000 0.00041 0.00041 1.88271 A23 1.87490 0.00000 0.00000 0.00022 0.00022 1.87512 A24 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A25 1.72229 0.00000 0.00000 0.00003 0.00003 1.72232 A26 1.99808 0.00000 0.00000 -0.00009 -0.00009 1.99800 A27 2.00255 0.00000 0.00000 0.00014 0.00014 2.00269 A28 1.93336 0.00001 0.00000 0.00017 0.00017 1.93353 A29 1.93172 0.00000 0.00000 0.00014 0.00014 1.93185 A30 1.87309 -0.00001 0.00000 -0.00034 -0.00034 1.87275 D1 -1.60824 0.00000 0.00000 0.00017 0.00017 -1.60807 D2 0.95486 0.00000 0.00000 0.00016 0.00016 0.95503 D3 0.95486 0.00000 0.00000 0.00016 0.00016 0.95503 D4 -2.76521 -0.00001 0.00000 0.00015 0.00015 -2.76506 D5 1.16642 0.00001 0.00000 0.00035 0.00035 1.16676 D6 -0.88659 0.00000 0.00000 0.00016 0.00016 -0.88643 D7 -3.06385 0.00001 0.00000 0.00058 0.00058 -3.06327 D8 -1.43505 0.00000 0.00000 0.00027 0.00027 -1.43479 D9 2.79512 -0.00001 0.00000 0.00008 0.00008 2.79521 D10 0.61786 0.00000 0.00000 0.00051 0.00051 0.61837 D11 1.16643 0.00001 0.00000 0.00034 0.00034 1.16676 D12 -3.06385 0.00001 0.00000 0.00058 0.00058 -3.06327 D13 -0.88660 0.00000 0.00000 0.00017 0.00017 -0.88643 D14 -1.43505 0.00000 0.00000 0.00026 0.00026 -1.43479 D15 0.61786 0.00000 0.00000 0.00050 0.00050 0.61837 D16 2.79511 -0.00001 0.00000 0.00009 0.00009 2.79521 D17 -0.70382 0.00000 0.00000 -0.00087 -0.00087 -0.70469 D18 1.43182 -0.00001 0.00000 -0.00118 -0.00118 1.43064 D19 -2.84752 0.00000 0.00000 -0.00086 -0.00086 -2.84838 D20 -2.80988 -0.00001 0.00000 -0.00112 -0.00112 -2.81100 D21 -0.67424 -0.00001 0.00000 -0.00143 -0.00143 -0.67568 D22 1.32960 0.00000 0.00000 -0.00111 -0.00111 1.32849 D23 1.39783 0.00000 0.00000 -0.00089 -0.00089 1.39694 D24 -2.74972 0.00000 0.00000 -0.00120 -0.00120 -2.75092 D25 -0.74587 0.00001 0.00000 -0.00088 -0.00088 -0.74675 D26 0.60057 0.00000 0.00000 0.00123 0.00123 0.60180 D27 2.73928 0.00000 0.00000 0.00149 0.00149 2.74077 D28 -1.52701 -0.00001 0.00000 0.00131 0.00131 -1.52570 D29 -1.52701 0.00000 0.00000 0.00132 0.00132 -1.52570 D30 0.61170 0.00000 0.00000 0.00157 0.00157 0.61327 D31 2.62860 -0.00001 0.00000 0.00139 0.00139 2.62999 D32 2.73928 0.00000 0.00000 0.00149 0.00149 2.74077 D33 -1.40520 0.00001 0.00000 0.00175 0.00175 -1.40345 D34 0.61170 0.00000 0.00000 0.00157 0.00157 0.61327 D35 -0.70379 0.00000 0.00000 -0.00090 -0.00090 -0.70469 D36 1.39786 0.00000 0.00000 -0.00091 -0.00091 1.39694 D37 -2.80986 -0.00001 0.00000 -0.00114 -0.00114 -2.81100 D38 -2.84750 0.00000 0.00000 -0.00088 -0.00088 -2.84838 D39 -0.74585 0.00001 0.00000 -0.00090 -0.00090 -0.74675 D40 1.32961 0.00000 0.00000 -0.00112 -0.00112 1.32849 D41 1.43184 -0.00001 0.00000 -0.00120 -0.00120 1.43064 D42 -2.74970 0.00000 0.00000 -0.00122 -0.00122 -2.75092 D43 -0.67424 -0.00001 0.00000 -0.00144 -0.00144 -0.67568 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002421 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-1.598210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|FD915|12-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.571395,-1.174991,-0.371461|C,0.571442,-1.1749 8,0.371469|C,1.55701,-0.205782,-0.187919|C,0.771601,1.135376,0.114957| C,-0.771636,1.13536,-0.114951|C,-1.557015,-0.205826,0.187906|H,2.53585 4,-0.204125,0.313009|H,0.588277,-1.344023,1.441098|H,-0.588205,-1.3440 32,-1.441095|H,0.965688,1.401509,1.169793|H,1.215823,1.934195,-0.50270 8|H,-1.215881,1.93416,0.502722|H,-0.965729,1.401496,-1.169785|H,-1.741 84,-0.314987,1.268901|H,-2.535852,-0.20419,-0.313033|H,1.741822,-0.314 942,-1.268913||Version=EM64W-G09RevD.01|State=1-A|HF=0.0769257|RMSD=7. 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:10:17 2018.