Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9556. 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 11-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\TS Tutorial\method3\xylylene_opt_fre_sem_breaksym.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; ----------------------------------------------------------- optimisation of sem optimised xylylene using sem (breaksym) ----------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.84902 -0.72909 -0.04084 C 0.69074 -1.4162 -0.06126 C -0.62032 -0.74375 0.0034 C -0.62038 0.74371 -0.00341 C 0.69064 1.41624 0.06126 C 1.84897 0.7292 0.04084 H -1.76266 -2.55004 0.0851 H 2.81641 -1.22845 -0.08167 H 0.67474 -2.50618 -0.11912 C -1.75056 -1.47059 0.07827 C -1.7507 1.47049 -0.07828 H 0.67458 2.50622 0.11911 H 2.81633 1.22862 0.08168 H -1.76289 2.54995 -0.08506 H -2.74055 1.03848 -0.13952 H -2.74043 -1.03864 0.13955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4606 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.4749 estimate D2E/DX2 ! ! R5 R(2,9) 1.0916 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,10) 1.3459 estimate D2E/DX2 ! ! R8 R(4,5) 1.4749 estimate D2E/DX2 ! ! R9 R(4,11) 1.3459 estimate D2E/DX2 ! ! R10 R(5,6) 1.3469 estimate D2E/DX2 ! ! R11 R(5,12) 1.0916 estimate D2E/DX2 ! ! R12 R(6,13) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.0795 estimate D2E/DX2 ! ! R14 R(10,16) 1.0817 estimate D2E/DX2 ! ! R15 R(11,14) 1.0795 estimate D2E/DX2 ! ! R16 R(11,15) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6747 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9524 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3727 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.0855 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5188 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3941 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1144 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1804 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7018 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1131 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7026 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1809 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0857 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.394 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5186 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6748 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3725 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.9525 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.3518 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.7776 estimate D2E/DX2 ! ! A21 A(7,10,16) 112.8705 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.352 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.778 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.87 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2999 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8192 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.563 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0437 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.7841 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.347 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.3469 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.522 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 4.1861 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -175.1672 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -176.2713 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 4.3754 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -5.9155 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.4209 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 173.4202 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -7.2435 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.6132 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.2777 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -179.9291 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -0.0382 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 4.1859 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -176.2715 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -175.168 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 4.3746 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -179.9318 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -0.0359 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -0.6152 estimate D2E/DX2 ! ! D28 D(5,4,11,15) 179.2807 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.2998 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.5629 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.8192 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.0436 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849017 -0.729086 -0.040835 2 6 0 0.690736 -1.416200 -0.061258 3 6 0 -0.620316 -0.743754 0.003399 4 6 0 -0.620377 0.743710 -0.003410 5 6 0 0.690643 1.416239 0.061255 6 6 0 1.848969 0.729198 0.040841 7 1 0 -1.762664 -2.550043 0.085100 8 1 0 2.816405 -1.228450 -0.081672 9 1 0 0.674736 -2.506177 -0.119115 10 6 0 -1.750557 -1.470589 0.078272 11 6 0 -1.750701 1.470489 -0.078277 12 1 0 0.674577 2.506217 0.119111 13 1 0 2.816328 1.228623 0.081683 14 1 0 -1.762888 2.549947 -0.085063 15 1 0 -2.740549 1.038482 -0.139516 16 1 0 -2.740428 -1.038643 0.139553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.469773 1.474863 0.000000 4 C 2.875489 2.527365 1.487480 0.000000 5 C 2.440220 2.835087 2.527356 1.474873 0.000000 6 C 1.460569 2.440217 2.875475 2.469785 1.346908 7 H 4.046725 2.706694 2.138765 3.487329 4.663762 8 H 1.089436 2.134042 3.471775 3.963207 3.396126 9 H 2.131459 1.091629 2.190503 3.500353 3.926593 10 C 3.677084 2.445882 1.345860 2.487388 3.780678 11 C 4.218709 3.780724 2.487431 1.345899 2.445930 12 H 3.445588 3.926595 3.500350 2.190513 1.091631 13 H 2.187082 3.396125 3.963196 3.471790 2.134046 14 H 4.878511 4.663814 3.487372 2.138806 2.706754 15 H 4.919162 4.219633 2.773478 2.144888 3.457758 16 H 4.603409 3.457710 2.144848 2.773416 4.219576 6 7 8 9 10 6 C 0.000000 7 H 4.878450 0.000000 8 H 2.187082 4.768888 0.000000 9 H 3.445586 2.446333 2.494140 0.000000 10 C 4.218655 1.079543 4.576173 2.644513 0.000000 11 C 3.677136 4.023868 5.304973 4.658142 2.945241 12 H 2.131459 5.613116 4.309928 5.018052 4.658104 13 H 1.089439 5.936792 2.462497 4.309927 5.304922 14 H 4.046788 5.102828 5.936853 5.613160 4.023871 15 H 4.603462 3.726154 6.001838 4.922316 2.706096 16 H 4.919103 1.800921 5.564473 3.726112 1.081747 11 12 13 14 15 11 C 0.000000 12 H 2.644554 0.000000 13 H 4.576226 2.494142 0.000000 14 H 1.079548 2.446392 4.768954 0.000000 15 H 1.081748 3.726153 5.564527 1.800920 0.000000 16 H 2.706059 4.922267 6.001782 3.726126 2.095788 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849017 0.729113 -0.040363 2 6 0 -0.690736 1.416240 -0.060340 3 6 0 0.620316 0.743751 0.003882 4 6 0 0.620377 -0.743708 -0.003892 5 6 0 -0.690643 -1.416278 0.060336 6 6 0 -1.848969 -0.729224 0.040367 7 1 0 1.762665 2.549987 0.086755 8 1 0 -2.816405 1.228504 -0.080876 9 1 0 -0.674735 2.506254 -0.117489 10 6 0 1.750557 1.470537 0.079227 11 6 0 1.750701 -1.470438 -0.079230 12 1 0 -0.674578 -2.506294 0.117485 13 1 0 -2.816328 -1.228675 0.080885 14 1 0 1.762887 -2.549892 -0.086717 15 1 0 2.740549 -1.038392 -0.140189 16 1 0 2.740428 1.038551 0.140228 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2102348 2.3513654 1.3599682 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.494135257977 1.377823652387 -0.076274472901 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 -1.305300967456 2.676305018428 -0.114025279420 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 1.172227823019 1.405486476755 0.007335225985 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 1.172342229492 -1.405404177378 -0.007355362927 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 -1.305126960794 -2.676378039253 0.114018470652 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 -3.494045457846 -1.378033276421 0.076283090926 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 3.330953696787 4.818776460544 0.163942729971 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 -5.322233323437 2.321535282554 -0.152833667138 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 -1.275064673665 4.736133522309 -0.222022954341 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 C10 Shell 10 SP 6 bf 28 - 31 3.308074154658 2.778912834082 0.149716398105 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 C11 Shell 11 SP 6 bf 32 - 35 3.308344653468 -2.778726042375 -0.149723672869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.274767296407 -4.736208450429 0.222014275263 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 37 - 37 -5.322089358848 -2.321859052000 0.152850413575 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 38 - 38 3.331374117982 -4.818597293465 -0.163870625519 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 39 - 39 5.178886579123 -1.962276805405 -0.264918362971 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 40 - 40 5.178658959082 1.962577658548 0.264991805854 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5611703592 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873274761229E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0035 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08497 -1.00785 -0.98548 -0.89904 -0.83188 Alpha occ. eigenvalues -- -0.76341 -0.71642 -0.62505 -0.60146 -0.58922 Alpha occ. eigenvalues -- -0.52461 -0.52010 -0.50363 -0.48844 -0.48360 Alpha occ. eigenvalues -- -0.44502 -0.42335 -0.39571 -0.39418 -0.31568 Alpha virt. eigenvalues -- -0.02480 0.04190 0.04218 0.09783 0.14381 Alpha virt. eigenvalues -- 0.14648 0.15742 0.17072 0.19246 0.20023 Alpha virt. eigenvalues -- 0.20119 0.21467 0.21763 0.22044 0.22195 Alpha virt. eigenvalues -- 0.22516 0.22701 0.23017 0.23109 0.24234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08497 -1.00785 -0.98548 -0.89904 -0.83188 1 1 C 1S 0.33565 0.36824 0.17549 0.28834 0.28420 2 1PX 0.11597 0.02791 0.08493 0.07176 -0.19032 3 1PY -0.04644 -0.05979 0.12060 0.18862 -0.12296 4 1PZ 0.00387 0.00360 -0.00383 -0.00971 0.00549 5 2 C 1S 0.35085 0.13599 0.37956 0.28098 -0.21051 6 1PX 0.00249 -0.18002 0.03751 -0.19278 -0.15746 7 1PY -0.11819 -0.05459 -0.00128 -0.01434 0.01232 8 1PZ 0.00673 -0.00055 0.00397 -0.00506 -0.00111 9 3 C 1S 0.39106 -0.30313 0.30322 -0.14614 -0.16641 10 1PX -0.05214 -0.18201 -0.00361 -0.16463 0.24474 11 1PY -0.04464 0.01717 0.20332 -0.09696 0.07098 12 1PZ -0.00049 -0.00623 0.00228 -0.01391 0.01098 13 4 C 1S 0.39101 -0.30297 -0.30341 0.14618 -0.16641 14 1PX -0.05215 -0.18199 0.00352 0.16464 0.24474 15 1PY 0.04467 -0.01728 0.20330 -0.09694 -0.07097 16 1PZ 0.00049 0.00622 0.00228 -0.01391 -0.01098 17 5 C 1S 0.35082 0.13614 -0.37954 -0.28098 -0.21051 18 1PX 0.00247 -0.17998 -0.03759 0.19280 -0.15745 19 1PY 0.11819 0.05458 -0.00127 -0.01433 -0.01233 20 1PZ -0.00672 0.00055 0.00397 -0.00506 0.00111 21 6 C 1S 0.33564 0.36830 -0.17536 -0.28837 0.28419 22 1PX 0.11596 0.02794 -0.08494 -0.07177 -0.19033 23 1PY 0.04645 0.05975 0.12062 0.18861 0.12295 24 1PZ -0.00388 -0.00360 -0.00384 -0.00971 -0.00549 25 7 H 1S 0.06255 -0.11442 0.13906 -0.15629 0.14463 26 8 H 1S 0.09915 0.14280 0.07076 0.14184 0.19329 27 9 H 1S 0.10959 0.03159 0.17496 0.11536 -0.08659 28 10 C 1S 0.18776 -0.33518 0.30537 -0.35063 0.29697 29 1PX -0.08758 0.06645 -0.10988 0.03741 0.10907 30 1PY -0.06146 0.08571 -0.00826 0.00913 0.01072 31 1PZ -0.00547 0.00634 -0.00646 0.00111 0.00477 32 11 C 1S 0.18772 -0.33500 -0.30554 0.35066 0.29698 33 1PX -0.08756 0.06639 0.10991 -0.03742 0.10907 34 1PY 0.06145 -0.08569 -0.00830 0.00914 -0.01071 35 1PZ 0.00547 -0.00634 -0.00646 0.00112 -0.00476 36 12 H 1S 0.10958 0.03167 -0.17495 -0.11536 -0.08659 37 13 H 1S 0.09914 0.14282 -0.07070 -0.14186 0.19328 38 14 H 1S 0.06253 -0.11434 -0.13911 0.15630 0.14464 39 15 H 1S 0.06727 -0.14916 -0.09041 0.13903 0.19963 40 16 H 1S 0.06728 -0.14921 0.09032 -0.13901 0.19963 6 7 8 9 10 O O O O O Eigenvalues -- -0.76341 -0.71642 -0.62505 -0.60146 -0.58922 1 1 C 1S -0.09267 -0.23918 -0.02906 -0.03000 0.18571 2 1PX 0.10841 0.08603 0.35196 0.11782 -0.14415 3 1PY 0.20489 -0.14384 -0.14417 0.30350 0.08060 4 1PZ -0.00908 0.00973 0.01004 -0.01782 -0.00227 5 2 C 1S 0.27571 0.14314 -0.01011 0.07073 -0.17425 6 1PX -0.03696 0.28524 -0.06248 -0.28511 -0.02449 7 1PY 0.20801 0.01839 -0.28482 0.09418 -0.21876 8 1PZ -0.00818 0.00286 0.01232 -0.01645 0.01985 9 3 C 1S -0.22485 0.19730 -0.09939 -0.02678 0.21255 10 1PX -0.03550 -0.16282 -0.13931 0.16870 0.14764 11 1PY 0.30820 0.11219 -0.08123 -0.26095 0.08082 12 1PZ -0.00078 -0.01736 -0.00018 0.00110 0.02470 13 4 C 1S -0.22486 -0.19730 -0.09939 -0.02680 -0.21256 14 1PX -0.03547 0.16281 -0.13931 0.16867 -0.14766 15 1PY -0.30819 0.11221 0.08123 0.26097 0.08079 16 1PZ 0.00078 -0.01736 0.00018 -0.00110 0.02470 17 5 C 1S 0.27571 -0.14316 -0.01012 0.07073 0.17425 18 1PX -0.03697 -0.28523 -0.06249 -0.28511 0.02451 19 1PY -0.20801 0.01839 0.28481 -0.09420 -0.21875 20 1PZ 0.00818 0.00286 -0.01232 0.01645 0.01984 21 6 C 1S -0.09265 0.23918 -0.02906 -0.03000 -0.18571 22 1PX 0.10842 -0.08603 0.35195 0.11784 0.14415 23 1PY -0.20489 -0.14383 0.14419 -0.30349 0.08063 24 1PZ 0.00908 0.00972 -0.01004 0.01782 -0.00227 25 7 H 1S 0.18665 -0.16638 0.10716 -0.19741 -0.19223 26 8 H 1S -0.04420 -0.19648 -0.26452 0.00605 0.20779 27 9 H 1S 0.25029 0.07900 -0.18854 0.08669 -0.24420 28 10 C 1S 0.17113 -0.25571 0.08949 -0.03098 -0.03324 29 1PX 0.05811 -0.21511 0.25609 0.18960 -0.26441 30 1PY 0.17896 -0.06736 0.09881 -0.28870 -0.24813 31 1PZ 0.00438 -0.01779 0.01993 0.00555 -0.01159 32 11 C 1S 0.17115 0.25570 0.08948 -0.03097 0.03324 33 1PX 0.05813 0.21510 0.25609 0.18959 0.26442 34 1PY -0.17894 -0.06734 -0.09878 0.28867 -0.24813 35 1PZ -0.00437 -0.01778 -0.01992 -0.00555 -0.01158 36 12 H 1S 0.25029 -0.07902 -0.18854 0.08670 0.24419 37 13 H 1S -0.04419 0.19648 -0.26452 0.00605 -0.20779 38 14 H 1S 0.18666 0.16638 0.10715 -0.19738 0.19225 39 15 H 1S 0.07702 0.21225 0.18024 0.18246 0.11139 40 16 H 1S 0.07701 -0.21225 0.18025 0.18246 -0.11140 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52010 -0.50363 -0.48844 -0.48360 1 1 C 1S -0.02958 -0.05094 0.06357 -0.00055 -0.01634 2 1PX -0.30974 -0.27982 -0.13556 -0.00739 0.01265 3 1PY 0.02532 0.07287 0.01361 0.01969 0.39467 4 1PZ -0.01741 -0.00947 -0.04456 0.35371 -0.02144 5 2 C 1S -0.06554 0.02569 -0.06999 -0.00670 -0.07026 6 1PX 0.03403 0.20781 0.10562 -0.01252 -0.19855 7 1PY 0.45329 0.05476 -0.10961 0.02607 -0.16498 8 1PZ -0.03262 -0.00742 -0.03673 0.36068 0.00655 9 3 C 1S -0.04379 0.05539 -0.00828 -0.01449 0.06521 10 1PX 0.17367 -0.31435 -0.14810 -0.02109 0.01581 11 1PY 0.01943 -0.23744 0.04255 0.00241 -0.17570 12 1PZ -0.00299 -0.01760 -0.07321 0.40357 0.00692 13 4 C 1S 0.04379 0.05539 0.00828 0.01449 0.06521 14 1PX -0.17369 -0.31435 0.14811 0.02110 0.01581 15 1PY 0.01944 0.23743 0.04255 0.00241 0.17570 16 1PZ -0.00299 0.01761 -0.07321 0.40354 -0.00692 17 5 C 1S 0.06554 0.02569 0.06998 0.00670 -0.07025 18 1PX -0.03406 0.20781 -0.10562 0.01251 -0.19857 19 1PY 0.45329 -0.05477 -0.10962 0.02607 0.16495 20 1PZ -0.03261 0.00742 -0.03673 0.36066 -0.00655 21 6 C 1S 0.02958 -0.05095 -0.06357 0.00055 -0.01634 22 1PX 0.30973 -0.27982 0.13557 0.00740 0.01269 23 1PY 0.02534 -0.07288 0.01363 0.01969 -0.39467 24 1PZ -0.01741 0.00947 -0.04456 0.35370 0.02144 25 7 H 1S -0.02547 0.08330 0.30421 0.04922 0.23262 26 8 H 1S 0.19328 0.18405 0.13382 0.00143 0.12244 27 9 H 1S 0.29598 0.06057 -0.10604 0.00357 -0.16467 28 10 C 1S -0.02266 -0.02323 -0.03839 -0.00999 0.02794 29 1PX -0.14563 0.33651 -0.16839 -0.06070 -0.13801 30 1PY -0.02886 0.12052 0.45150 0.07178 0.29346 31 1PZ -0.01801 0.02331 -0.04975 0.25669 -0.00071 32 11 C 1S 0.02266 -0.02324 0.03839 0.00999 0.02795 33 1PX 0.14565 0.33653 0.16836 0.06068 -0.13799 34 1PY -0.02886 -0.12047 0.45156 0.07180 -0.29344 35 1PZ -0.01800 -0.02330 -0.04975 0.25666 0.00071 36 12 H 1S -0.29598 0.06059 0.10604 -0.00358 -0.16466 37 13 H 1S -0.19328 0.18406 -0.13383 -0.00144 0.12243 38 14 H 1S 0.02548 0.08329 -0.30425 -0.04923 0.23261 39 15 H 1S 0.09641 0.18683 0.24277 0.05208 -0.18481 40 16 H 1S -0.09641 0.18682 -0.24275 -0.05208 -0.18481 16 17 18 19 20 O O O O O Eigenvalues -- -0.44502 -0.42335 -0.39571 -0.39418 -0.31568 1 1 C 1S 0.02588 0.02026 0.00179 -0.00098 0.00035 2 1PX -0.29250 0.06168 0.00059 -0.00195 -0.00228 3 1PY -0.00641 -0.28045 0.02615 -0.00809 0.01996 4 1PZ 0.03046 -0.00373 0.44145 0.26358 0.32146 5 2 C 1S 0.02298 -0.02969 -0.00489 -0.00347 0.00129 6 1PX 0.34103 -0.11464 -0.01448 -0.01936 -0.00485 7 1PY -0.04837 0.28712 0.01406 0.05125 0.01477 8 1PZ 0.03833 -0.05375 0.22315 0.42731 0.36458 9 3 C 1S 0.06364 0.02267 -0.00022 0.00273 0.00259 10 1PX -0.29254 0.12337 0.02909 -0.00860 0.00943 11 1PY 0.01325 -0.36960 0.00201 -0.03620 -0.00341 12 1PZ 0.00328 -0.02744 -0.36118 0.34650 -0.23362 13 4 C 1S -0.06364 0.02267 0.00021 0.00273 0.00259 14 1PX 0.29254 0.12335 -0.02907 -0.00869 0.00943 15 1PY 0.01327 0.36962 0.00190 0.03620 0.00341 16 1PZ 0.00328 0.02744 -0.36018 -0.34755 0.23365 17 5 C 1S -0.02298 -0.02969 0.00490 -0.00346 0.00129 18 1PX -0.34102 -0.11462 0.01454 -0.01931 -0.00486 19 1PY -0.04840 -0.28713 0.01421 -0.05121 -0.01477 20 1PZ 0.03833 0.05376 0.22434 -0.42670 -0.36458 21 6 C 1S -0.02588 0.02025 -0.00179 -0.00098 0.00034 22 1PX 0.29250 0.06166 -0.00059 -0.00196 -0.00228 23 1PY -0.00638 0.28046 0.02612 0.00817 -0.01996 24 1PZ 0.03046 0.00374 0.44218 -0.26234 -0.32147 25 7 H 1S -0.07401 0.16754 -0.00531 0.00821 0.00244 26 8 H 1S 0.23235 -0.14894 -0.00345 -0.01191 -0.00073 27 9 H 1S -0.02533 0.23998 -0.00160 0.02419 -0.00353 28 10 C 1S -0.03745 -0.02483 0.00426 -0.00225 -0.00464 29 1PX 0.30156 -0.02208 0.02072 -0.01941 0.03361 30 1PY -0.06743 0.20371 -0.00703 0.00668 0.00818 31 1PZ 0.03721 -0.02687 -0.34998 0.34931 -0.45514 32 11 C 1S 0.03745 -0.02483 -0.00424 -0.00225 -0.00465 33 1PX -0.30156 -0.02206 -0.02065 -0.01945 0.03360 34 1PY -0.06745 -0.20370 -0.00702 -0.00671 -0.00817 35 1PZ 0.03720 0.02687 -0.34896 -0.35032 0.45517 36 12 H 1S 0.02533 0.23998 0.00153 0.02419 -0.00353 37 13 H 1S -0.23235 -0.14895 0.00349 -0.01190 -0.00073 38 14 H 1S 0.07401 0.16753 0.00528 0.00822 0.00244 39 15 H 1S -0.20970 -0.11622 -0.00242 -0.00443 0.00049 40 16 H 1S 0.20971 -0.11623 0.00244 -0.00443 0.00049 21 22 23 24 25 V V V V V Eigenvalues -- -0.02480 0.04190 0.04218 0.09783 0.14381 1 1 C 1S 0.00091 0.00151 -0.00238 -0.00505 -0.08511 2 1PX -0.00309 0.00620 0.00356 -0.01233 0.01971 3 1PY 0.01991 -0.01102 -0.02709 0.01460 0.29939 4 1PZ 0.33139 -0.25721 -0.46150 0.33477 -0.01274 5 2 C 1S -0.00354 -0.00548 -0.00440 -0.00430 -0.06847 6 1PX 0.00261 -0.01519 -0.00883 -0.00998 -0.08438 7 1PY -0.01697 0.02710 0.01619 -0.01656 0.18474 8 1PZ -0.36554 0.42636 0.24565 -0.34530 -0.02019 9 3 C 1S 0.00299 -0.00005 0.00084 -0.00225 -0.10953 10 1PX 0.01389 0.01708 -0.02337 -0.03859 -0.11944 11 1PY -0.00186 0.01019 -0.00433 -0.00170 0.49143 12 1PZ -0.24698 -0.37141 0.35687 0.44142 0.00341 13 4 C 1S -0.00299 0.00006 0.00085 -0.00225 0.10948 14 1PX -0.01389 -0.01728 -0.02323 -0.03859 0.11955 15 1PY -0.00187 0.01022 0.00424 0.00169 0.49148 16 1PZ -0.24700 -0.37441 -0.35374 -0.44140 0.00339 17 5 C 1S 0.00354 0.00544 -0.00444 -0.00430 0.06854 18 1PX -0.00262 0.01511 -0.00896 -0.00998 0.08450 19 1PY -0.01697 0.02696 -0.01642 0.01655 0.18480 20 1PZ -0.36554 0.42430 -0.24920 0.34529 -0.02019 21 6 C 1S -0.00091 -0.00153 -0.00237 -0.00505 0.08511 22 1PX 0.00310 -0.00617 0.00361 -0.01233 -0.01969 23 1PY 0.01991 -0.01079 0.02718 -0.01460 0.29938 24 1PZ 0.33140 -0.25334 0.46363 -0.33477 -0.01274 25 7 H 1S 0.00081 -0.00281 -0.00089 -0.00219 -0.15074 26 8 H 1S 0.00017 -0.00400 0.00135 -0.00392 -0.07660 27 9 H 1S -0.00119 -0.00347 0.00593 0.00624 -0.19996 28 10 C 1S 0.00320 0.00010 0.00116 0.00980 -0.01645 29 1PX -0.03379 -0.02259 0.01722 0.00484 0.01510 30 1PY -0.00441 -0.00256 0.00040 -0.00483 0.10388 31 1PZ 0.43983 0.33447 -0.31214 -0.26716 -0.00256 32 11 C 1S -0.00321 -0.00010 0.00115 0.00979 0.01643 33 1PX 0.03378 0.02272 0.01702 0.00483 -0.01506 34 1PY -0.00440 -0.00256 -0.00037 0.00483 0.10387 35 1PZ 0.43985 0.33708 0.30931 0.26714 -0.00257 36 12 H 1S 0.00119 0.00351 0.00590 0.00624 0.19996 37 13 H 1S -0.00018 0.00402 0.00132 -0.00392 0.07665 38 14 H 1S -0.00081 0.00281 -0.00091 -0.00219 0.15075 39 15 H 1S 0.00082 -0.00330 0.00101 0.00120 -0.09233 40 16 H 1S -0.00082 0.00332 0.00098 0.00120 0.09228 26 27 28 29 30 V V V V V Eigenvalues -- 0.14648 0.15742 0.17072 0.19246 0.20023 1 1 C 1S -0.01070 0.18095 -0.15713 0.17631 -0.33713 2 1PX 0.12712 0.03548 0.11853 0.35563 -0.15536 3 1PY 0.01600 -0.35890 0.37274 0.11141 -0.03643 4 1PZ 0.00764 0.02104 -0.02054 0.00368 -0.00018 5 2 C 1S 0.17247 0.11683 0.15738 -0.27581 0.20788 6 1PX 0.39245 0.16381 0.35776 0.15683 -0.21410 7 1PY -0.15166 -0.11884 -0.02914 0.28303 -0.10526 8 1PZ 0.00628 0.00687 0.01098 -0.01860 0.00380 9 3 C 1S -0.15816 -0.38499 -0.19806 0.19348 -0.22378 10 1PX 0.39930 0.16792 0.25751 0.01810 -0.23609 11 1PY -0.11856 0.28381 -0.14343 0.12537 -0.07150 12 1PZ 0.04231 0.00603 0.00790 0.01209 -0.01346 13 4 C 1S -0.15817 0.38503 0.19809 0.19355 0.22443 14 1PX 0.39924 -0.16794 -0.25748 0.01826 0.23685 15 1PY 0.11844 0.28376 -0.14348 -0.12542 -0.07193 16 1PZ -0.04232 0.00603 0.00790 -0.01210 -0.01354 17 5 C 1S 0.17244 -0.11685 -0.15740 -0.27586 -0.20711 18 1PX 0.39240 -0.16383 -0.35776 0.15695 0.21386 19 1PY 0.15161 -0.11887 -0.02918 -0.28305 -0.10547 20 1PZ -0.00627 0.00688 0.01099 0.01860 0.00382 21 6 C 1S -0.01075 -0.18093 0.15714 0.17641 0.33750 22 1PX 0.12712 -0.03546 -0.11854 0.35571 0.15430 23 1PY -0.01611 -0.35891 0.37273 -0.11139 -0.03660 24 1PZ -0.00763 0.02104 -0.02054 -0.00368 -0.00015 25 7 H 1S 0.05637 -0.11286 0.04041 -0.08982 0.00787 26 8 H 1S 0.16770 0.07355 0.08035 0.12916 0.15589 27 9 H 1S 0.00576 0.03130 -0.13358 -0.06808 -0.06526 28 10 C 1S -0.05284 0.06442 0.04031 -0.12714 0.16917 29 1PX 0.15039 -0.03604 0.01617 0.08044 -0.26181 30 1PY 0.01244 0.02048 -0.05474 0.17490 -0.14093 31 1PZ 0.00011 0.00049 0.00369 0.00234 -0.01838 32 11 C 1S -0.05285 -0.06445 -0.04033 -0.12722 -0.16958 33 1PX 0.15040 0.03606 -0.01614 0.08058 0.26277 34 1PY -0.01247 0.02046 -0.05477 -0.17497 -0.14140 35 1PZ -0.00010 0.00048 0.00369 -0.00235 -0.01843 36 12 H 1S 0.00568 -0.03131 0.13357 -0.06806 0.06446 37 13 H 1S 0.16767 -0.07357 -0.08035 0.12914 -0.15716 38 14 H 1S 0.05633 0.11285 -0.04041 -0.08982 -0.00799 39 15 H 1S -0.13953 0.00939 0.10564 0.11188 -0.05466 40 16 H 1S -0.13957 -0.00938 -0.10564 0.11191 0.05435 31 32 33 34 35 V V V V V Eigenvalues -- 0.20119 0.21467 0.21763 0.22044 0.22195 1 1 C 1S -0.12727 0.30707 -0.08152 -0.08060 -0.08837 2 1PX 0.24678 -0.04643 -0.07223 -0.03003 0.25743 3 1PY -0.06736 0.11491 -0.02750 -0.07322 0.10433 4 1PZ 0.00669 -0.00699 0.00139 0.00303 -0.00311 5 2 C 1S -0.18359 -0.12816 -0.11309 0.23414 -0.25139 6 1PX 0.04107 0.18409 -0.09900 0.02427 0.07355 7 1PY -0.10464 0.07817 -0.32405 0.08422 -0.16319 8 1PZ 0.01055 -0.00034 0.01346 -0.00339 0.00998 9 3 C 1S -0.18926 -0.19476 0.13198 -0.11232 -0.01254 10 1PX -0.19797 -0.23219 0.15594 0.06791 -0.04619 11 1PY -0.12482 -0.12658 0.10925 -0.12969 -0.04380 12 1PZ -0.02228 -0.00972 0.00828 0.00445 -0.00197 13 4 C 1S -0.18843 0.19483 0.13180 -0.11228 0.01253 14 1PX -0.19719 0.23227 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0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84898 37 13 H 1S 0.00000 0.85382 38 14 H 1S 0.00000 0.00000 0.84386 39 15 H 1S 0.00000 0.00000 0.00000 0.84161 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84161 Gross orbital populations: 1 1 1 C 1S 1.10771 2 1PX 1.04540 3 1PY 0.99033 4 1PZ 0.99469 5 2 C 1S 1.11436 6 1PX 0.97886 7 1PY 1.06992 8 1PZ 1.00649 9 3 C 1S 1.09031 10 1PX 0.94741 11 1PY 0.94883 12 1PZ 0.95145 13 4 C 1S 1.09032 14 1PX 0.94740 15 1PY 0.94883 16 1PZ 0.95145 17 5 C 1S 1.11436 18 1PX 0.97886 19 1PY 1.06992 20 1PZ 1.00649 21 6 C 1S 1.10771 22 1PX 1.04539 23 1PY 0.99033 24 1PZ 0.99469 25 7 H 1S 0.84386 26 8 H 1S 0.85382 27 9 H 1S 0.84898 28 10 C 1S 1.12440 29 1PX 1.07489 30 1PY 1.11863 31 1PZ 1.04806 32 11 C 1S 1.12440 33 1PX 1.07487 34 1PY 1.11864 35 1PZ 1.04807 36 12 H 1S 0.84898 37 13 H 1S 0.85382 38 14 H 1S 0.84386 39 15 H 1S 0.84161 40 16 H 1S 0.84161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138121 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937999 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169630 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138121 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.843863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853821 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848975 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365977 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848976 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853820 0.000000 0.000000 0.000000 14 H 0.000000 0.843865 0.000000 0.000000 15 H 0.000000 0.000000 0.841613 0.000000 16 H 0.000000 0.000000 0.000000 0.841610 Mulliken charges: 1 1 C -0.138121 2 C -0.169629 3 C 0.061999 4 C 0.062001 5 C -0.169630 6 C -0.138121 7 H 0.156137 8 H 0.146179 9 H 0.151025 10 C -0.365981 11 C -0.365977 12 H 0.151024 13 H 0.146180 14 H 0.156135 15 H 0.158387 16 H 0.158390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008059 2 C -0.018605 3 C 0.061999 4 C 0.062001 5 C -0.018606 6 C 0.008059 10 C -0.051454 11 C -0.051454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2491 Y= 0.0000 Z= 0.0001 Tot= 0.2491 N-N= 1.865611703592D+02 E-N=-3.229533666562D+02 KE=-2.479608461990D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.084975 -1.080089 2 O -1.007854 -0.998860 3 O -0.985482 -0.981538 4 O -0.899043 -0.888365 5 O -0.831884 -0.831529 6 O -0.763413 -0.751815 7 O -0.716417 -0.712511 8 O -0.625047 -0.604115 9 O -0.601455 -0.555885 10 O -0.589217 -0.589865 11 O -0.524608 -0.506122 12 O -0.520104 -0.476401 13 O -0.503629 -0.506268 14 O -0.488443 -0.472633 15 O -0.483596 -0.468092 16 O -0.445024 -0.422782 17 O -0.423354 -0.419503 18 O -0.395710 -0.399474 19 O -0.394183 -0.394514 20 O -0.315682 -0.337683 21 V -0.024801 -0.290982 22 V 0.041899 -0.252352 23 V 0.042183 -0.248104 24 V 0.097831 -0.216057 25 V 0.143810 -0.196470 26 V 0.146485 -0.192608 27 V 0.157421 -0.208400 28 V 0.170721 -0.178552 29 V 0.192463 -0.180499 30 V 0.200233 -0.188093 31 V 0.201185 -0.207039 32 V 0.214668 -0.189557 33 V 0.217626 -0.201135 34 V 0.220441 -0.217488 35 V 0.221945 -0.214629 36 V 0.225162 -0.214433 37 V 0.227014 -0.182267 38 V 0.230174 -0.197833 39 V 0.231090 -0.222665 40 V 0.242344 -0.220396 Total kinetic energy from orbitals=-2.479608461990D+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 -0.000111105 0.001158078 0.000214723 2 6 -0.000760150 0.000135854 0.000088028 3 6 -0.001817930 -0.001685237 0.000420160 4 6 -0.001846920 0.001716404 -0.000423293 5 6 -0.000768473 -0.000136529 -0.000089168 6 6 -0.000112191 -0.001157117 -0.000214874 7 1 0.000102960 0.000160059 -0.000021672 8 1 -0.000355021 0.000419960 -0.000027317 9 1 -0.000103040 0.000958287 -0.000005373 10 6 0.001891986 0.001727542 -0.000250539 11 6 0.001933053 -0.001751584 0.000259092 12 1 -0.000103567 -0.000959672 0.000005221 13 1 -0.000356350 -0.000420184 0.000027427 14 1 0.000105837 -0.000164727 0.000019746 15 1 0.001152392 0.000182739 0.000033367 16 1 0.001148519 -0.000183870 -0.000035530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933053 RMS 0.000861625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003633616 RMS 0.000758087 Search for a local minimum. Step number 1 out of a maximum of 82 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 --- 0.01031 0.01436 0.01575 0.01758 0.01835 Eigenvalues --- 0.01987 0.02059 0.02172 0.02425 0.02804 Eigenvalues --- 0.02804 0.02805 0.02805 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22399 0.24406 0.24997 Eigenvalues --- 0.24999 0.32832 0.33886 0.34625 0.34625 Eigenvalues --- 0.34878 0.34878 0.34891 0.35784 0.35784 Eigenvalues --- 0.36049 0.36050 0.36349 0.53088 0.54799 Eigenvalues --- 0.55903 0.55912 RFO step: Lambda=-9.32378544D-05 EMin= 1.03060957D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348942 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54528 -0.00058 0.00000 -0.00106 -0.00106 2.54423 R2 2.76008 -0.00194 0.00000 -0.00530 -0.00530 2.75478 R3 2.05874 -0.00051 0.00000 -0.00145 -0.00145 2.05728 R4 2.78709 -0.00152 0.00000 -0.00431 -0.00431 2.78278 R5 2.06288 -0.00096 0.00000 -0.00276 -0.00276 2.06012 R6 2.81093 -0.00076 0.00000 -0.00220 -0.00220 2.80873 R7 2.54331 -0.00358 0.00000 -0.00640 -0.00640 2.53691 R8 2.78711 -0.00153 0.00000 -0.00434 -0.00434 2.78277 R9 2.54338 -0.00363 0.00000 -0.00650 -0.00650 2.53688 R10 2.54529 -0.00058 0.00000 -0.00106 -0.00106 2.54422 R11 2.06288 -0.00096 0.00000 -0.00276 -0.00276 2.06012 R12 2.05874 -0.00051 0.00000 -0.00146 -0.00146 2.05728 R13 2.04004 -0.00016 0.00000 -0.00045 -0.00045 2.03959 R14 2.04421 -0.00113 0.00000 -0.00315 -0.00315 2.04106 R15 2.04005 -0.00017 0.00000 -0.00046 -0.00046 2.03959 R16 2.04421 -0.00113 0.00000 -0.00316 -0.00316 2.04105 A1 2.10617 0.00001 0.00000 -0.00010 -0.00010 2.10607 A2 2.12847 0.00021 0.00000 0.00139 0.00139 2.12986 A3 2.04854 -0.00022 0.00000 -0.00129 -0.00129 2.04725 A4 2.13079 0.00006 0.00000 0.00023 0.00023 2.13103 A5 2.12090 0.00009 0.00000 0.00064 0.00064 2.12154 A6 2.03146 -0.00015 0.00000 -0.00086 -0.00086 2.03060 A7 2.04403 -0.00007 0.00000 -0.00017 -0.00017 2.04386 A8 2.09754 -0.00012 0.00000 -0.00050 -0.00051 2.09704 A9 2.14155 0.00019 0.00000 0.00071 0.00071 2.14226 A10 2.04401 -0.00006 0.00000 -0.00014 -0.00014 2.04387 A11 2.14156 0.00018 0.00000 0.00070 0.00069 2.14226 A12 2.09755 -0.00012 0.00000 -0.00052 -0.00052 2.09703 A13 2.13080 0.00006 0.00000 0.00023 0.00023 2.13103 A14 2.03146 -0.00015 0.00000 -0.00086 -0.00086 2.03060 A15 2.12090 0.00009 0.00000 0.00064 0.00064 2.12154 A16 2.10617 0.00001 0.00000 -0.00010 -0.00010 2.10607 A17 2.04854 -0.00022 0.00000 -0.00128 -0.00128 2.04725 A18 2.12847 0.00021 0.00000 0.00139 0.00139 2.12986 A19 2.15289 0.00006 0.00000 0.00036 0.00036 2.15326 A20 2.16033 -0.00033 0.00000 -0.00203 -0.00203 2.15829 A21 1.96996 0.00027 0.00000 0.00167 0.00167 1.97163 A22 2.15290 0.00006 0.00000 0.00035 0.00035 2.15325 A23 2.16033 -0.00033 0.00000 -0.00204 -0.00204 2.15829 A24 1.96995 0.00027 0.00000 0.00169 0.00169 1.97164 D1 -0.00523 -0.00002 0.00000 -0.00072 -0.00072 -0.00595 D2 -3.13844 -0.00005 0.00000 -0.00256 -0.00256 -3.14100 D3 3.13397 0.00002 0.00000 0.00152 0.00152 3.13548 D4 0.00076 -0.00001 0.00000 -0.00032 -0.00032 0.00044 D5 -0.03114 0.00002 0.00000 0.00067 0.00067 -0.03047 D6 3.11274 -0.00002 0.00000 -0.00147 -0.00147 3.11127 D7 3.11274 -0.00002 0.00000 -0.00147 -0.00147 3.11127 D8 -0.02656 -0.00006 0.00000 -0.00361 -0.00361 -0.03017 D9 0.07306 0.00002 0.00000 0.00078 0.00078 0.07384 D10 -3.05724 -0.00003 0.00000 -0.00221 -0.00221 -3.05946 D11 -3.07652 0.00005 0.00000 0.00253 0.00253 -3.07398 D12 0.07636 0.00000 0.00000 -0.00046 -0.00046 0.07591 D13 -0.10324 -0.00001 0.00000 -0.00075 -0.00075 -0.10400 D14 3.02676 0.00003 0.00000 0.00229 0.00229 3.02905 D15 3.02675 0.00003 0.00000 0.00231 0.00231 3.02907 D16 -0.12642 0.00008 0.00000 0.00535 0.00535 -0.12107 D17 -0.01070 0.00001 0.00000 0.00115 0.00115 -0.00955 D18 3.12899 -0.00001 0.00000 0.00046 0.00046 3.12945 D19 -3.14036 -0.00004 0.00000 -0.00201 -0.00201 3.14082 D20 -0.00067 -0.00006 0.00000 -0.00270 -0.00270 -0.00336 D21 0.07306 0.00002 0.00000 0.00077 0.00077 0.07383 D22 -3.07652 0.00005 0.00000 0.00253 0.00253 -3.07399 D23 -3.05726 -0.00003 0.00000 -0.00220 -0.00219 -3.05945 D24 0.07635 0.00000 0.00000 -0.00044 -0.00044 0.07591 D25 -3.14040 -0.00003 0.00000 -0.00193 -0.00193 3.14085 D26 -0.00063 -0.00006 0.00000 -0.00276 -0.00276 -0.00338 D27 -0.01074 0.00001 0.00000 0.00120 0.00120 -0.00953 D28 3.12904 -0.00001 0.00000 0.00038 0.00038 3.12942 D29 -0.00523 -0.00002 0.00000 -0.00071 -0.00071 -0.00595 D30 3.13396 0.00002 0.00000 0.00152 0.00152 3.13549 D31 -3.13844 -0.00005 0.00000 -0.00255 -0.00255 -3.14099 D32 0.00076 -0.00001 0.00000 -0.00032 -0.00032 0.00044 Item Value Threshold Converged? Maximum Force 0.003634 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.009469 0.001800 NO RMS Displacement 0.003491 0.001200 NO Predicted change in Energy=-4.663498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846361 -0.727733 -0.039719 2 6 0 0.688489 -1.414456 -0.059520 3 6 0 -0.620621 -0.743165 0.004536 4 6 0 -0.620670 0.743123 -0.004510 5 6 0 0.688387 1.414505 0.059527 6 6 0 1.846308 0.727866 0.039718 7 1 0 -1.759561 -2.548086 0.083864 8 1 0 2.813687 -1.225460 -0.081504 9 1 0 0.671674 -2.502920 -0.118110 10 6 0 -1.747701 -1.468864 0.077268 11 6 0 -1.747783 1.468743 -0.077238 12 1 0 0.671492 2.502968 0.118110 13 1 0 2.813597 1.225665 0.081493 14 1 0 -1.759700 2.547962 -0.083861 15 1 0 -2.735538 1.035989 -0.137518 16 1 0 -2.735489 -1.036174 0.137532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346347 0.000000 3 C 2.467428 1.472584 0.000000 4 C 2.872438 2.524295 1.486315 0.000000 5 C 2.437199 2.831465 2.524295 1.472577 0.000000 6 C 1.457765 2.437199 2.872439 2.467421 1.346345 7 H 4.041242 2.701597 2.135701 3.483811 4.657807 8 H 1.088668 2.133699 3.469075 3.959299 3.392080 9 H 2.130100 1.090170 2.186735 3.495690 3.921486 10 C 3.671546 2.440634 1.342475 2.483903 3.774740 11 C 4.212338 3.774728 2.483892 1.342460 2.440609 12 H 3.441316 3.921486 3.495687 2.186726 1.090169 13 H 2.183117 3.392081 3.959302 3.469068 2.133697 14 H 4.871940 4.657787 3.483795 2.135681 2.701558 15 H 4.910609 4.211262 2.767389 2.139189 3.450415 16 H 4.595640 3.450442 2.139208 2.767406 4.211275 6 7 8 9 10 6 C 0.000000 7 H 4.871971 0.000000 8 H 2.183118 4.763537 0.000000 9 H 3.441316 2.440029 2.494286 0.000000 10 C 4.212355 1.079307 4.570636 2.638337 0.000000 11 C 3.671521 4.020076 5.297713 4.650759 2.941668 12 H 2.130100 5.605741 4.304652 5.011459 4.650765 13 H 1.088668 5.929164 2.456539 4.304652 5.297731 14 H 4.041202 5.098807 5.929131 5.605726 4.020074 15 H 4.595613 3.721173 5.992594 4.912570 2.701156 16 H 4.910628 1.800331 5.556722 3.718260 1.080082 11 12 13 14 15 11 C 0.000000 12 H 2.638309 0.000000 13 H 4.570610 2.494286 0.000000 14 H 1.079304 2.439982 4.763492 0.000000 15 H 1.080079 3.718229 5.556694 1.800333 0.000000 16 H 2.701167 4.912578 5.992614 3.721184 2.090338 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846744 0.727830 -0.039454 2 6 0 -0.688841 1.414509 -0.059010 3 6 0 0.620239 0.743136 0.004797 4 6 0 0.620222 -0.743147 -0.004789 5 6 0 -0.688864 -1.414495 0.059009 6 6 0 -1.846754 -0.727798 0.039454 7 1 0 1.759260 2.547978 0.084776 8 1 0 -2.814048 1.225616 -0.081055 9 1 0 -0.671978 2.502994 -0.117204 10 6 0 1.747352 1.468760 0.077788 11 6 0 1.747303 -1.468792 -0.077786 12 1 0 -0.672017 -2.502980 0.117196 13 1 0 -2.814066 -1.225569 0.081052 14 1 0 1.759172 -2.548008 -0.084800 15 1 0 2.735077 -1.036059 -0.137911 16 1 0 2.735121 1.036004 0.137892 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2184029 2.3587312 1.3638034 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7362114819 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\xylylene_opt_fre_sem_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872993184173E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 1.0035 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 0.000570410 -0.000240901 -0.000092799 2 6 0.000196377 -0.000718084 -0.000040952 3 6 0.000483591 0.000088592 -0.000069696 4 6 0.000494621 -0.000101849 0.000070482 5 6 0.000200972 0.000720048 0.000042083 6 6 0.000572833 0.000240421 0.000092660 7 1 -0.000085888 -0.000156165 0.000012122 8 1 0.000027422 -0.000054638 0.000006327 9 1 0.000067047 0.000046830 0.000026113 10 6 -0.001235480 -0.000631715 0.000056165 11 6 -0.001250447 0.000640583 -0.000060401 12 1 0.000067697 -0.000046269 -0.000025957 13 1 0.000027413 0.000054525 -0.000006375 14 1 -0.000087722 0.000158359 -0.000010968 15 1 -0.000025943 0.000082810 -0.000011264 16 1 -0.000022905 -0.000082546 0.000012460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250447 RMS 0.000365665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626369 RMS 0.000367640 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.82D-05 DEPred=-4.66D-05 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5902D-02 Trust test= 6.04D-01 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01030 0.01436 0.01572 0.01759 0.01835 Eigenvalues --- 0.01988 0.02062 0.02174 0.02425 0.02802 Eigenvalues --- 0.02804 0.02805 0.02805 0.15916 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.21999 0.22361 0.24406 0.24953 Eigenvalues --- 0.24999 0.31798 0.33883 0.34207 0.34625 Eigenvalues --- 0.34848 0.34878 0.35202 0.35511 0.35784 Eigenvalues --- 0.36049 0.36055 0.39444 0.53082 0.54492 Eigenvalues --- 0.55907 0.76179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.16199377D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71458 0.28542 Iteration 1 RMS(Cart)= 0.00128623 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54423 0.00067 0.00030 0.00052 0.00082 2.54505 R2 2.75478 0.00061 0.00151 -0.00053 0.00098 2.75576 R3 2.05728 0.00005 0.00041 -0.00037 0.00005 2.05733 R4 2.78278 0.00093 0.00123 0.00050 0.00173 2.78451 R5 2.06012 -0.00005 0.00079 -0.00099 -0.00021 2.05992 R6 2.80873 0.00114 0.00063 0.00171 0.00234 2.81106 R7 2.53691 0.00160 0.00183 -0.00002 0.00181 2.53872 R8 2.78277 0.00094 0.00124 0.00050 0.00174 2.78451 R9 2.53688 0.00163 0.00185 -0.00002 0.00183 2.53872 R10 2.54422 0.00068 0.00030 0.00052 0.00083 2.54505 R11 2.06012 -0.00005 0.00079 -0.00099 -0.00020 2.05992 R12 2.05728 0.00005 0.00042 -0.00037 0.00005 2.05733 R13 2.03959 0.00016 0.00013 0.00017 0.00029 2.03989 R14 2.04106 -0.00001 0.00090 -0.00104 -0.00014 2.04092 R15 2.03959 0.00016 0.00013 0.00017 0.00030 2.03989 R16 2.04105 -0.00001 0.00090 -0.00104 -0.00014 2.04092 A1 2.10607 0.00003 0.00003 0.00007 0.00010 2.10616 A2 2.12986 -0.00005 -0.00040 0.00024 -0.00016 2.12970 A3 2.04725 0.00002 0.00037 -0.00030 0.00007 2.04732 A4 2.13103 0.00008 -0.00007 0.00032 0.00025 2.13128 A5 2.12154 -0.00011 -0.00018 -0.00022 -0.00040 2.12114 A6 2.03060 0.00003 0.00025 -0.00010 0.00015 2.03075 A7 2.04386 -0.00011 0.00005 -0.00037 -0.00032 2.04354 A8 2.09704 0.00005 0.00014 -0.00002 0.00012 2.09716 A9 2.14226 0.00006 -0.00020 0.00040 0.00020 2.14246 A10 2.04387 -0.00011 0.00004 -0.00037 -0.00033 2.04354 A11 2.14226 0.00006 -0.00020 0.00040 0.00020 2.14246 A12 2.09703 0.00005 0.00015 -0.00002 0.00013 2.09716 A13 2.13103 0.00008 -0.00007 0.00031 0.00025 2.13128 A14 2.03060 0.00003 0.00025 -0.00009 0.00015 2.03075 A15 2.12154 -0.00011 -0.00018 -0.00022 -0.00040 2.12114 A16 2.10607 0.00003 0.00003 0.00006 0.00009 2.10616 A17 2.04725 0.00002 0.00037 -0.00030 0.00007 2.04732 A18 2.12986 -0.00005 -0.00040 0.00024 -0.00016 2.12970 A19 2.15326 0.00006 -0.00010 0.00037 0.00027 2.15353 A20 2.15829 0.00006 0.00058 -0.00040 0.00018 2.15848 A21 1.97163 -0.00012 -0.00048 0.00002 -0.00045 1.97118 A22 2.15325 0.00006 -0.00010 0.00038 0.00027 2.15353 A23 2.15829 0.00006 0.00058 -0.00040 0.00019 2.15848 A24 1.97164 -0.00012 -0.00048 0.00002 -0.00046 1.97118 D1 -0.00595 0.00001 0.00021 0.00024 0.00045 -0.00550 D2 -3.14100 0.00002 0.00073 -0.00018 0.00055 -3.14044 D3 3.13548 -0.00001 -0.00043 0.00037 -0.00007 3.13542 D4 0.00044 0.00000 0.00009 -0.00005 0.00004 0.00048 D5 -0.03047 -0.00002 -0.00019 -0.00024 -0.00043 -0.03090 D6 3.11127 0.00000 0.00042 -0.00036 0.00006 3.11133 D7 3.11127 0.00000 0.00042 -0.00036 0.00006 3.11133 D8 -0.03017 0.00002 0.00103 -0.00048 0.00055 -0.02962 D9 0.07384 -0.00001 -0.00022 -0.00028 -0.00050 0.07333 D10 -3.05946 0.00000 0.00063 -0.00093 -0.00030 -3.05976 D11 -3.07398 -0.00002 -0.00072 0.00012 -0.00060 -3.07459 D12 0.07591 -0.00001 0.00013 -0.00053 -0.00040 0.07551 D13 -0.10400 0.00001 0.00021 0.00031 0.00052 -0.10347 D14 3.02905 0.00000 -0.00065 0.00098 0.00033 3.02938 D15 3.02907 0.00000 -0.00066 0.00097 0.00031 3.02938 D16 -0.12107 0.00000 -0.00153 0.00165 0.00012 -0.12095 D17 -0.00955 0.00000 -0.00033 0.00033 0.00000 -0.00955 D18 3.12945 -0.00001 -0.00013 -0.00025 -0.00038 3.12907 D19 3.14082 0.00001 0.00057 -0.00035 0.00022 3.14104 D20 -0.00336 0.00000 0.00077 -0.00093 -0.00016 -0.00353 D21 0.07383 -0.00001 -0.00022 -0.00028 -0.00050 0.07333 D22 -3.07399 -0.00002 -0.00072 0.00012 -0.00060 -3.07459 D23 -3.05945 0.00000 0.00063 -0.00093 -0.00031 -3.05976 D24 0.07591 -0.00001 0.00012 -0.00054 -0.00041 0.07550 D25 3.14085 0.00001 0.00055 -0.00036 0.00019 3.14104 D26 -0.00338 0.00000 0.00079 -0.00093 -0.00014 -0.00353 D27 -0.00953 0.00000 -0.00034 0.00033 -0.00001 -0.00955 D28 3.12942 -0.00001 -0.00011 -0.00024 -0.00035 3.12907 D29 -0.00595 0.00001 0.00020 0.00024 0.00044 -0.00550 D30 3.13549 -0.00001 -0.00043 0.00037 -0.00007 3.13542 D31 -3.14099 0.00002 0.00073 -0.00018 0.00055 -3.14044 D32 0.00044 0.00000 0.00009 -0.00005 0.00004 0.00048 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.003393 0.001800 NO RMS Displacement 0.001286 0.001200 NO Predicted change in Energy=-7.076177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847319 -0.727991 -0.039805 2 6 0 0.689138 -1.415054 -0.059441 3 6 0 -0.621020 -0.743782 0.004420 4 6 0 -0.621071 0.743742 -0.004412 5 6 0 0.689042 1.415104 0.059444 6 6 0 1.847269 0.728119 0.039805 7 1 0 -1.760683 -2.549614 0.083659 8 1 0 2.814636 -1.225806 -0.081375 9 1 0 0.672869 -2.503440 -0.117625 10 6 0 -1.748761 -1.470238 0.077021 11 6 0 -1.748860 1.470122 -0.077006 12 1 0 0.672700 2.503488 0.117627 13 1 0 2.814553 1.226000 0.081372 14 1 0 -1.760852 2.549497 -0.083640 15 1 0 -2.736709 1.037784 -0.137426 16 1 0 -2.736640 -1.037968 0.137448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346783 0.000000 3 C 2.468785 1.473499 0.000000 4 C 2.874056 2.525882 1.487550 0.000000 5 C 2.438095 2.832654 2.525882 1.473499 0.000000 6 C 1.458285 2.438096 2.874056 2.468785 1.346783 7 H 4.043666 2.703577 2.136853 3.486068 4.660551 8 H 1.088692 2.134018 3.470365 3.960949 3.392990 9 H 2.130165 1.090061 2.187565 3.497326 3.922575 10 C 3.673740 2.442339 1.343432 2.485965 3.777352 11 C 4.214924 3.777351 2.485965 1.343430 2.442337 12 H 3.441943 3.922576 3.497326 2.187566 1.090061 13 H 2.183645 3.392990 3.960950 3.470366 2.134019 14 H 4.874704 4.660548 3.486066 2.136850 2.703572 15 H 4.913329 4.214135 2.769520 2.140112 3.452087 16 H 4.597846 3.452089 2.140115 2.769521 4.214136 6 7 8 9 10 6 C 0.000000 7 H 4.874708 0.000000 8 H 2.183645 4.765842 0.000000 9 H 3.441943 2.442299 2.494158 0.000000 10 C 4.214925 1.079463 4.572682 2.640016 0.000000 11 C 3.673739 4.022963 5.300333 4.653559 2.944391 12 H 2.130165 5.608597 4.305244 5.012451 4.653560 13 H 1.088692 5.931952 2.457202 4.305244 5.300335 14 H 4.043661 5.101855 5.931948 5.608594 4.022963 15 H 4.597843 3.724370 5.995366 4.915881 2.704109 16 H 4.913331 1.800128 5.558762 3.719869 1.080007 11 12 13 14 15 11 C 0.000000 12 H 2.640015 0.000000 13 H 4.572681 2.494158 0.000000 14 H 1.079462 2.442294 4.765837 0.000000 15 H 1.080006 3.719867 5.558760 1.800130 0.000000 16 H 2.704110 4.915883 5.995368 3.724372 2.093872 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847682 0.728072 -0.039526 2 6 0 -0.689478 1.415102 -0.058902 3 6 0 0.620657 0.743760 0.004699 4 6 0 0.620656 -0.743761 -0.004701 5 6 0 -0.689481 -1.415101 0.058902 6 6 0 -1.847684 -0.728068 0.039527 7 1 0 1.760384 2.549522 0.084625 8 1 0 -2.814982 1.225937 -0.080904 9 1 0 -0.673171 2.503509 -0.116671 10 6 0 1.748424 1.470149 0.077575 11 6 0 1.748419 -1.470152 -0.077575 12 1 0 -0.673176 -2.503508 0.116669 13 1 0 -2.814984 -1.225931 0.080907 14 1 0 1.760373 -2.549525 -0.084621 15 1 0 2.736284 -1.037826 -0.137832 16 1 0 2.736288 1.037820 0.137835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143598 2.3560744 1.3621792 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6712903267 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\xylylene_opt_fre_sem_breaksym.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872923473691E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 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 -0.000023239 -0.000071115 -0.000016640 2 6 0.000023043 -0.000018895 -0.000003406 3 6 0.000051851 0.000049979 -0.000014172 4 6 0.000053414 -0.000050827 0.000014424 5 6 0.000023076 0.000018952 0.000003243 6 6 -0.000023000 0.000071088 0.000016719 7 1 0.000005384 -0.000017858 -0.000002990 8 1 -0.000019771 -0.000014848 -0.000001334 9 1 0.000005627 0.000053810 0.000014973 10 6 -0.000076781 0.000073236 0.000003213 11 6 -0.000077642 -0.000072448 -0.000003122 12 1 0.000005567 -0.000053991 -0.000014950 13 1 -0.000019904 0.000014797 0.000001288 14 1 0.000005040 0.000018079 0.000002887 15 1 0.000033405 0.000021050 0.000005509 16 1 0.000033930 -0.000021009 -0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077642 RMS 0.000034943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097653 RMS 0.000024813 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.97D-06 DEPred=-7.08D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-03 DXNew= 5.0454D-01 1.5414D-02 Trust test= 9.85D-01 RLast= 5.14D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01022 0.01436 0.01573 0.01759 0.01835 Eigenvalues --- 0.01988 0.02061 0.02171 0.02425 0.02803 Eigenvalues --- 0.02805 0.02805 0.02806 0.15973 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16072 0.21999 0.22364 0.24406 0.24999 Eigenvalues --- 0.25042 0.31812 0.33884 0.34220 0.34625 Eigenvalues --- 0.34850 0.34878 0.35312 0.35524 0.35784 Eigenvalues --- 0.36049 0.36052 0.39703 0.53085 0.54822 Eigenvalues --- 0.55907 0.76730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.08127362D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93305 0.04647 0.02049 Iteration 1 RMS(Cart)= 0.00047301 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00005 -0.00003 -0.00003 -0.00007 2.54499 R2 2.75576 0.00006 0.00004 0.00014 0.00018 2.75594 R3 2.05733 -0.00001 0.00003 -0.00006 -0.00003 2.05730 R4 2.78451 -0.00002 -0.00003 0.00001 -0.00002 2.78449 R5 2.05992 -0.00005 0.00007 -0.00022 -0.00015 2.05976 R6 2.81106 -0.00010 -0.00011 -0.00012 -0.00023 2.81083 R7 2.53872 0.00001 0.00001 0.00004 0.00005 2.53877 R8 2.78451 -0.00002 -0.00003 0.00001 -0.00002 2.78449 R9 2.53872 0.00001 0.00001 0.00004 0.00006 2.53877 R10 2.54505 -0.00005 -0.00003 -0.00003 -0.00006 2.54499 R11 2.05992 -0.00005 0.00007 -0.00023 -0.00015 2.05976 R12 2.05733 -0.00001 0.00003 -0.00006 -0.00003 2.05730 R13 2.03989 0.00002 -0.00001 0.00006 0.00005 2.03994 R14 2.04092 -0.00004 0.00007 -0.00018 -0.00011 2.04081 R15 2.03989 0.00002 -0.00001 0.00006 0.00005 2.03994 R16 2.04092 -0.00004 0.00007 -0.00018 -0.00011 2.04081 A1 2.10616 -0.00001 0.00000 -0.00003 -0.00003 2.10613 A2 2.12970 -0.00002 -0.00002 -0.00010 -0.00012 2.12958 A3 2.04732 0.00003 0.00002 0.00013 0.00015 2.04747 A4 2.13128 0.00000 -0.00002 0.00002 0.00000 2.13127 A5 2.12114 0.00000 0.00001 -0.00004 -0.00003 2.12111 A6 2.03075 0.00001 0.00001 0.00003 0.00003 2.03078 A7 2.04354 0.00002 0.00003 0.00003 0.00006 2.04360 A8 2.09716 0.00004 0.00000 0.00016 0.00016 2.09732 A9 2.14246 -0.00006 -0.00003 -0.00019 -0.00022 2.14224 A10 2.04354 0.00002 0.00002 0.00003 0.00006 2.04360 A11 2.14246 -0.00006 -0.00003 -0.00019 -0.00022 2.14224 A12 2.09716 0.00004 0.00000 0.00016 0.00016 2.09732 A13 2.13128 0.00000 -0.00002 0.00002 0.00000 2.13127 A14 2.03075 0.00001 0.00001 0.00003 0.00003 2.03078 A15 2.12114 0.00000 0.00001 -0.00004 -0.00003 2.12111 A16 2.10616 -0.00001 0.00000 -0.00003 -0.00003 2.10613 A17 2.04732 0.00003 0.00002 0.00013 0.00015 2.04747 A18 2.12970 -0.00002 -0.00002 -0.00010 -0.00012 2.12958 A19 2.15353 -0.00001 -0.00003 -0.00004 -0.00006 2.15347 A20 2.15848 0.00001 0.00003 0.00004 0.00007 2.15855 A21 1.97118 0.00000 0.00000 0.00000 -0.00001 1.97117 A22 2.15353 -0.00001 -0.00003 -0.00003 -0.00006 2.15347 A23 2.15848 0.00001 0.00003 0.00004 0.00007 2.15855 A24 1.97118 0.00000 0.00000 -0.00001 -0.00001 1.97117 D1 -0.00550 0.00000 -0.00002 0.00016 0.00015 -0.00536 D2 -3.14044 0.00001 0.00002 0.00020 0.00022 -3.14022 D3 3.13542 0.00000 -0.00003 0.00008 0.00005 3.13547 D4 0.00048 0.00000 0.00000 0.00012 0.00013 0.00060 D5 -0.03090 0.00000 0.00002 0.00001 0.00002 -0.03088 D6 3.11133 0.00000 0.00003 0.00008 0.00011 3.11144 D7 3.11133 0.00000 0.00003 0.00008 0.00011 3.11144 D8 -0.02962 0.00000 0.00004 0.00016 0.00020 -0.02942 D9 0.07333 -0.00001 0.00002 -0.00047 -0.00045 0.07288 D10 -3.05976 0.00000 0.00007 -0.00051 -0.00045 -3.06020 D11 -3.07459 -0.00001 -0.00001 -0.00051 -0.00052 -3.07511 D12 0.07551 -0.00001 0.00004 -0.00055 -0.00051 0.07499 D13 -0.10347 0.00001 -0.00002 0.00060 0.00058 -0.10289 D14 3.02938 0.00001 -0.00007 0.00064 0.00057 3.02995 D15 3.02938 0.00001 -0.00007 0.00064 0.00057 3.02995 D16 -0.12095 0.00001 -0.00012 0.00068 0.00056 -0.12038 D17 -0.00955 0.00000 -0.00002 -0.00006 -0.00008 -0.00963 D18 3.12907 0.00000 0.00002 0.00008 0.00009 3.12916 D19 3.14104 0.00000 0.00003 -0.00010 -0.00007 3.14097 D20 -0.00353 0.00000 0.00007 0.00003 0.00010 -0.00343 D21 0.07333 -0.00001 0.00002 -0.00047 -0.00045 0.07288 D22 -3.07459 -0.00001 -0.00001 -0.00051 -0.00052 -3.07511 D23 -3.05976 0.00000 0.00007 -0.00051 -0.00044 -3.06020 D24 0.07550 -0.00001 0.00004 -0.00055 -0.00051 0.07499 D25 3.14104 0.00000 0.00003 -0.00010 -0.00007 3.14097 D26 -0.00353 0.00000 0.00007 0.00003 0.00010 -0.00343 D27 -0.00955 0.00000 -0.00002 -0.00006 -0.00008 -0.00963 D28 3.12907 0.00000 0.00002 0.00007 0.00009 3.12916 D29 -0.00550 0.00000 -0.00001 0.00016 0.00015 -0.00536 D30 3.13542 0.00000 -0.00003 0.00008 0.00005 3.13547 D31 -3.14044 0.00001 0.00002 0.00020 0.00022 -3.14022 D32 0.00048 0.00000 0.00000 0.00012 0.00013 0.00061 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001434 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-8.959598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4876 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3434 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3434 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = -0.0001 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6743 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0229 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1132 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5324 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.0861 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1583 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7537 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.0861 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7538 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.1582 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1132 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3534 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5324 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6743 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3028 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0229 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3881 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6716 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9401 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3879 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6715 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3154 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9342 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6462 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0274 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.7706 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.266 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.2661 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.6973 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 4.2018 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -175.3112 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -176.1608 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 4.3262 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -5.9286 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.5709 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.5707 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -6.9298 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.547 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.2823 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.9686 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.2021 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 4.2017 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -176.1609 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -175.3114 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 4.326 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9684 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -0.2021 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.547 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 179.2825 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.3153 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.6463 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9341 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.0275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847319 -0.727991 -0.039805 2 6 0 0.689138 -1.415054 -0.059441 3 6 0 -0.621020 -0.743782 0.004420 4 6 0 -0.621071 0.743742 -0.004412 5 6 0 0.689042 1.415104 0.059444 6 6 0 1.847269 0.728119 0.039805 7 1 0 -1.760683 -2.549614 0.083659 8 1 0 2.814636 -1.225806 -0.081375 9 1 0 0.672869 -2.503440 -0.117625 10 6 0 -1.748761 -1.470238 0.077021 11 6 0 -1.748860 1.470122 -0.077006 12 1 0 0.672700 2.503488 0.117627 13 1 0 2.814553 1.226000 0.081372 14 1 0 -1.760852 2.549497 -0.083640 15 1 0 -2.736709 1.037784 -0.137426 16 1 0 -2.736640 -1.037968 0.137448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346783 0.000000 3 C 2.468785 1.473499 0.000000 4 C 2.874056 2.525882 1.487550 0.000000 5 C 2.438095 2.832654 2.525882 1.473499 0.000000 6 C 1.458285 2.438096 2.874056 2.468785 1.346783 7 H 4.043666 2.703577 2.136853 3.486068 4.660551 8 H 1.088692 2.134018 3.470365 3.960949 3.392990 9 H 2.130165 1.090061 2.187565 3.497326 3.922575 10 C 3.673740 2.442339 1.343432 2.485965 3.777352 11 C 4.214924 3.777351 2.485965 1.343430 2.442337 12 H 3.441943 3.922576 3.497326 2.187566 1.090061 13 H 2.183645 3.392990 3.960950 3.470366 2.134019 14 H 4.874704 4.660548 3.486066 2.136850 2.703572 15 H 4.913329 4.214135 2.769520 2.140112 3.452087 16 H 4.597846 3.452089 2.140115 2.769521 4.214136 6 7 8 9 10 6 C 0.000000 7 H 4.874708 0.000000 8 H 2.183645 4.765842 0.000000 9 H 3.441943 2.442299 2.494158 0.000000 10 C 4.214925 1.079463 4.572682 2.640016 0.000000 11 C 3.673739 4.022963 5.300333 4.653559 2.944391 12 H 2.130165 5.608597 4.305244 5.012451 4.653560 13 H 1.088692 5.931952 2.457202 4.305244 5.300335 14 H 4.043661 5.101855 5.931948 5.608594 4.022963 15 H 4.597843 3.724370 5.995366 4.915881 2.704109 16 H 4.913331 1.800128 5.558762 3.719869 1.080007 11 12 13 14 15 11 C 0.000000 12 H 2.640015 0.000000 13 H 4.572681 2.494158 0.000000 14 H 1.079462 2.442294 4.765837 0.000000 15 H 1.080006 3.719867 5.558760 1.800130 0.000000 16 H 2.704110 4.915883 5.995368 3.724372 2.093872 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847682 0.728072 -0.039526 2 6 0 -0.689478 1.415102 -0.058902 3 6 0 0.620657 0.743760 0.004699 4 6 0 0.620656 -0.743761 -0.004701 5 6 0 -0.689481 -1.415101 0.058902 6 6 0 -1.847684 -0.728068 0.039527 7 1 0 1.760384 2.549522 0.084625 8 1 0 -2.814982 1.225937 -0.080904 9 1 0 -0.673171 2.503509 -0.116671 10 6 0 1.748424 1.470149 0.077575 11 6 0 1.748419 -1.470152 -0.077575 12 1 0 -0.673176 -2.503508 0.116669 13 1 0 -2.814984 -1.225931 0.080907 14 1 0 1.760373 -2.549525 -0.084621 15 1 0 2.736284 -1.037826 -0.137832 16 1 0 2.736288 1.037820 0.137835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143598 2.3560744 1.3621792 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08637 -1.00923 -0.98681 -0.89970 -0.83278 Alpha occ. eigenvalues -- -0.76396 -0.71676 -0.62549 -0.60203 -0.58954 Alpha occ. eigenvalues -- -0.52471 -0.52036 -0.50404 -0.48904 -0.48371 Alpha occ. eigenvalues -- -0.44511 -0.42346 -0.39617 -0.39463 -0.31587 Alpha virt. eigenvalues -- -0.02486 0.04203 0.04229 0.09797 0.14374 Alpha virt. eigenvalues -- 0.14659 0.15760 0.17100 0.19256 0.20047 Alpha virt. eigenvalues -- 0.20147 0.21486 0.21792 0.22071 0.22222 Alpha virt. eigenvalues -- 0.22530 0.22713 0.23029 0.23130 0.24271 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08637 -1.00923 -0.98681 -0.89970 -0.83278 1 1 C 1S 0.33439 0.36959 -0.17339 -0.28897 0.28442 2 1PX 0.11567 0.02823 -0.08436 -0.07228 -0.19096 3 1PY -0.04665 -0.06052 -0.11951 -0.18942 -0.12396 4 1PZ 0.00378 0.00353 0.00374 0.00963 0.00533 5 2 C 1S 0.35016 0.13702 -0.37788 -0.28338 -0.21174 6 1PX 0.00336 -0.17984 -0.03898 0.19235 -0.15725 7 1PY -0.11792 -0.05522 0.00093 0.01415 0.01184 8 1PZ 0.00655 -0.00055 -0.00385 0.00507 -0.00109 9 3 C 1S 0.39196 -0.30119 -0.30440 0.14443 -0.16556 10 1PX -0.05141 -0.18244 0.00270 0.16512 0.24518 11 1PY -0.04438 0.01649 -0.20401 0.09577 0.06992 12 1PZ -0.00066 -0.00597 -0.00219 0.01365 0.01087 13 4 C 1S 0.39197 -0.30119 0.30439 -0.14443 -0.16557 14 1PX -0.05141 -0.18244 -0.00271 -0.16512 0.24518 15 1PY 0.04438 -0.01649 -0.20401 0.09578 -0.06992 16 1PZ 0.00066 0.00597 -0.00219 0.01365 -0.01087 17 5 C 1S 0.35016 0.13701 0.37788 0.28338 -0.21174 18 1PX 0.00336 -0.17984 0.03898 -0.19235 -0.15725 19 1PY 0.11792 0.05522 0.00093 0.01415 -0.01184 20 1PZ -0.00655 0.00055 -0.00385 0.00507 0.00109 21 6 C 1S 0.33439 0.36959 0.17340 0.28897 0.28442 22 1PX 0.11567 0.02823 0.08436 0.07228 -0.19096 23 1PY 0.04665 0.06052 -0.11951 -0.18942 0.12396 24 1PZ -0.00378 -0.00353 0.00374 0.00963 -0.00533 25 7 H 1S 0.06297 -0.11401 -0.13966 0.15516 0.14349 26 8 H 1S 0.09873 0.14321 -0.06978 -0.14204 0.19354 27 9 H 1S 0.10963 0.03184 -0.17461 -0.11670 -0.08752 28 10 C 1S 0.18924 -0.33452 -0.30728 0.34890 0.29582 29 1PX -0.08798 0.06598 0.11048 -0.03666 0.10915 30 1PY -0.06198 0.08574 0.00863 -0.00951 0.00983 31 1PZ -0.00537 0.00612 0.00631 -0.00095 0.00473 32 11 C 1S 0.18924 -0.33452 0.30727 -0.34890 0.29581 33 1PX -0.08798 0.06598 -0.11048 0.03666 0.10915 34 1PY 0.06198 -0.08574 0.00863 -0.00951 -0.00983 35 1PZ 0.00537 -0.00612 0.00631 -0.00095 -0.00473 36 12 H 1S 0.10963 0.03184 0.17461 0.11670 -0.08752 37 13 H 1S 0.09873 0.14320 0.06978 0.14204 0.19354 38 14 H 1S 0.06297 -0.11401 0.13966 -0.15516 0.14349 39 15 H 1S 0.06806 -0.14932 0.09110 -0.13877 0.19941 40 16 H 1S 0.06806 -0.14931 -0.09111 0.13877 0.19941 6 7 8 9 10 O O O O O Eigenvalues -- -0.76396 -0.71676 -0.62549 -0.60203 -0.58954 1 1 C 1S -0.09096 -0.23940 -0.02923 -0.02944 -0.18569 2 1PX 0.10721 0.08570 0.35336 0.11457 0.14344 3 1PY 0.20424 -0.14427 -0.14102 0.30485 -0.08086 4 1PZ -0.00887 0.00977 0.00995 -0.01763 0.00237 5 2 C 1S 0.27471 0.14252 -0.00925 0.07143 0.17376 6 1PX -0.03780 0.28543 -0.06541 -0.28446 0.02487 7 1PY 0.20836 0.01843 -0.28371 0.09699 0.21903 8 1PZ -0.00820 0.00292 0.01217 -0.01654 -0.01980 9 3 C 1S -0.22557 0.19684 -0.09976 -0.02600 -0.21238 10 1PX -0.03461 -0.16313 -0.13724 0.16978 -0.14761 11 1PY 0.30879 0.11188 -0.08337 -0.25992 -0.08043 12 1PZ -0.00056 -0.01707 -0.00006 0.00093 -0.02451 13 4 C 1S -0.22557 -0.19684 -0.09976 -0.02600 0.21238 14 1PX -0.03461 0.16314 -0.13724 0.16978 0.14761 15 1PY -0.30879 0.11188 0.08337 0.25992 -0.08043 16 1PZ 0.00056 -0.01707 0.00006 -0.00093 -0.02451 17 5 C 1S 0.27471 -0.14252 -0.00925 0.07143 -0.17376 18 1PX -0.03780 -0.28543 -0.06541 -0.28446 -0.02487 19 1PY -0.20836 0.01843 0.28372 -0.09699 0.21903 20 1PZ 0.00820 0.00292 -0.01217 0.01654 -0.01980 21 6 C 1S -0.09096 0.23940 -0.02923 -0.02944 0.18569 22 1PX 0.10721 -0.08570 0.35336 0.11457 -0.14344 23 1PY -0.20424 -0.14427 0.14102 -0.30485 -0.08086 24 1PZ 0.00887 0.00977 -0.00995 0.01763 0.00237 25 7 H 1S 0.18719 -0.16603 0.10566 -0.19836 0.19296 26 8 H 1S -0.04307 -0.19650 -0.26446 0.00856 -0.20740 27 9 H 1S 0.25023 0.07879 -0.18747 0.08889 0.24427 28 10 C 1S 0.17183 -0.25563 0.08954 -0.03210 0.03347 29 1PX 0.05826 -0.21548 0.25785 0.18740 0.26407 30 1PY 0.17948 -0.06697 0.09643 -0.28955 0.24909 31 1PZ 0.00428 -0.01747 0.01956 0.00530 0.01098 32 11 C 1S 0.17182 0.25563 0.08954 -0.03210 -0.03347 33 1PX 0.05826 0.21548 0.25785 0.18740 -0.26407 34 1PY -0.17948 -0.06697 -0.09643 0.28955 0.24909 35 1PZ -0.00428 -0.01747 -0.01955 -0.00530 0.01098 36 12 H 1S 0.25023 -0.07879 -0.18747 0.08889 -0.24427 37 13 H 1S -0.04307 0.19650 -0.26446 0.00856 0.20740 38 14 H 1S 0.18719 0.16603 0.10566 -0.19837 -0.19296 39 15 H 1S 0.07730 0.21256 0.18197 0.18073 -0.11101 40 16 H 1S 0.07730 -0.21256 0.18197 0.18073 0.11101 11 12 13 14 15 O O O O O Eigenvalues -- -0.52471 -0.52036 -0.50404 -0.48904 -0.48371 1 1 C 1S -0.02934 -0.05114 0.06404 -0.00032 -0.01597 2 1PX -0.30967 -0.27972 -0.13553 -0.00952 0.01243 3 1PY 0.02513 0.07297 0.01388 0.01959 0.39523 4 1PZ -0.01920 -0.00955 -0.04495 0.35307 -0.02115 5 2 C 1S -0.06616 0.02584 -0.07048 -0.00703 -0.07014 6 1PX 0.03370 0.20789 0.10539 -0.01176 -0.19860 7 1PY 0.45292 0.05436 -0.11065 0.02760 -0.16556 8 1PZ -0.03411 -0.00738 -0.03689 0.36008 0.00662 9 3 C 1S -0.04388 0.05537 -0.00803 -0.01421 0.06543 10 1PX 0.17418 -0.31431 -0.14794 -0.02060 0.01612 11 1PY 0.01956 -0.23760 0.04284 0.00248 -0.17503 12 1PZ -0.00469 -0.01748 -0.07319 0.40402 0.00668 13 4 C 1S 0.04388 0.05537 0.00803 0.01421 0.06543 14 1PX -0.17418 -0.31431 0.14794 0.02060 0.01612 15 1PY 0.01956 0.23760 0.04283 0.00248 0.17503 16 1PZ -0.00469 0.01748 -0.07319 0.40402 -0.00669 17 5 C 1S 0.06616 0.02584 0.07048 0.00703 -0.07014 18 1PX -0.03370 0.20789 -0.10539 0.01176 -0.19860 19 1PY 0.45292 -0.05436 -0.11065 0.02760 0.16557 20 1PZ -0.03411 0.00738 -0.03689 0.36008 -0.00662 21 6 C 1S 0.02934 -0.05114 -0.06404 0.00032 -0.01597 22 1PX 0.30967 -0.27971 0.13553 0.00952 0.01243 23 1PY 0.02513 -0.07297 0.01388 0.01959 -0.39523 24 1PZ -0.01920 0.00955 -0.04496 0.35307 0.02115 25 7 H 1S -0.02540 0.08358 0.30407 0.04930 0.23226 26 8 H 1S 0.19333 0.18393 0.13414 0.00282 0.12285 27 9 H 1S 0.29543 0.06039 -0.10702 0.00448 -0.16505 28 10 C 1S -0.02277 -0.02302 -0.03769 -0.01003 0.02841 29 1PX -0.14621 0.33653 -0.16866 -0.06050 -0.13820 30 1PY -0.02874 0.12074 0.45105 0.07202 0.29272 31 1PZ -0.01871 0.02260 -0.05003 0.25744 -0.00091 32 11 C 1S 0.02277 -0.02302 0.03769 0.01003 0.02841 33 1PX 0.14621 0.33654 0.16866 0.06050 -0.13820 34 1PY -0.02873 -0.12074 0.45105 0.07202 -0.29271 35 1PZ -0.01871 -0.02260 -0.05003 0.25745 0.00091 36 12 H 1S -0.29543 0.06038 0.10702 -0.00448 -0.16505 37 13 H 1S -0.19334 0.18393 -0.13415 -0.00282 0.12285 38 14 H 1S 0.02540 0.08358 -0.30407 -0.04930 0.23226 39 15 H 1S 0.09688 0.18678 0.24244 0.05211 -0.18448 40 16 H 1S -0.09688 0.18678 -0.24244 -0.05211 -0.18448 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42346 -0.39617 -0.39463 -0.31587 1 1 C 1S 0.02584 -0.02005 0.00199 0.00078 -0.00046 2 1PX -0.29294 -0.06162 -0.00044 0.00188 0.00252 3 1PY -0.00652 0.27966 0.02585 0.00943 -0.01966 4 1PZ 0.02859 0.00484 0.44275 -0.26122 -0.32240 5 2 C 1S 0.02294 0.02998 -0.00480 0.00342 -0.00143 6 1PX 0.34119 0.11465 -0.01371 0.01977 0.00492 7 1PY -0.04794 -0.28665 0.01419 -0.05224 -0.01497 8 1PZ 0.03721 0.05538 0.22402 -0.42535 -0.36662 9 3 C 1S 0.06358 -0.02312 -0.00038 -0.00318 -0.00238 10 1PX -0.29231 -0.12365 0.02807 0.00784 -0.00911 11 1PY 0.01301 0.36991 0.00214 0.03785 0.00333 12 1PZ 0.00368 0.02915 -0.35983 -0.34819 0.23223 13 4 C 1S -0.06358 -0.02312 0.00038 -0.00318 -0.00238 14 1PX 0.29231 -0.12365 -0.02807 0.00784 -0.00911 15 1PY 0.01301 -0.36991 0.00215 -0.03785 -0.00333 16 1PZ 0.00368 -0.02915 -0.35986 0.34816 -0.23223 17 5 C 1S -0.02294 0.02998 0.00480 0.00342 -0.00143 18 1PX -0.34119 0.11465 0.01371 0.01977 0.00492 19 1PY -0.04794 0.28665 0.01418 0.05224 0.01497 20 1PZ 0.03721 -0.05538 0.22398 0.42537 0.36662 21 6 C 1S -0.02584 -0.02005 -0.00199 0.00078 -0.00046 22 1PX 0.29294 -0.06163 0.00044 0.00188 0.00253 23 1PY -0.00652 -0.27966 0.02585 -0.00943 0.01966 24 1PZ 0.02859 -0.00484 0.44273 0.26126 0.32240 25 7 H 1S -0.07419 -0.16798 -0.00544 -0.00905 -0.00230 26 8 H 1S 0.23267 0.14859 -0.00293 0.01248 0.00086 27 9 H 1S -0.02497 -0.23948 -0.00155 -0.02508 0.00350 28 10 C 1S -0.03744 0.02464 0.00422 0.00249 0.00440 29 1PX 0.30140 0.02239 0.02057 0.01913 -0.03279 30 1PY -0.06768 -0.20403 -0.00731 -0.00788 -0.00768 31 1PZ 0.03684 0.02855 -0.34912 -0.35150 0.45365 32 11 C 1S 0.03744 0.02464 -0.00422 0.00249 0.00440 33 1PX -0.30140 0.02239 -0.02057 0.01912 -0.03279 34 1PY -0.06767 0.20403 -0.00731 0.00788 0.00768 35 1PZ 0.03684 -0.02855 -0.34915 0.35147 -0.45365 36 12 H 1S 0.02497 -0.23948 0.00155 -0.02508 0.00350 37 13 H 1S -0.23267 0.14859 0.00293 0.01248 0.00086 38 14 H 1S 0.07419 -0.16798 0.00544 -0.00905 -0.00230 39 15 H 1S -0.20958 0.11654 -0.00265 0.00493 -0.00047 40 16 H 1S 0.20958 0.11654 0.00265 0.00493 -0.00047 21 22 23 24 25 V V V V V Eigenvalues -- -0.02486 0.04203 0.04229 0.09797 0.14374 1 1 C 1S 0.00115 0.00127 0.00249 -0.00483 -0.08060 2 1PX -0.00337 0.00630 -0.00400 -0.01251 0.02002 3 1PY 0.01956 -0.01055 0.02693 0.01451 0.29170 4 1PZ 0.33195 -0.25388 0.46315 0.33445 -0.01194 5 2 C 1S -0.00359 -0.00508 0.00429 -0.00445 -0.06758 6 1PX 0.00293 -0.01496 0.00878 -0.00994 -0.08203 7 1PY -0.01716 0.02689 -0.01632 -0.01659 0.18257 8 1PZ -0.36708 0.42431 -0.24743 -0.34494 -0.02034 9 3 C 1S 0.00275 -0.00073 -0.00101 -0.00183 -0.11605 10 1PX 0.01354 0.01691 0.02267 -0.03796 -0.11791 11 1PY -0.00162 0.01075 0.00434 -0.00156 0.49698 12 1PZ -0.24592 -0.37400 -0.35472 0.44172 0.00406 13 4 C 1S -0.00275 0.00073 -0.00101 -0.00183 0.11605 14 1PX -0.01354 -0.01690 0.02268 -0.03796 0.11791 15 1PY -0.00162 0.01074 -0.00434 0.00156 0.49698 16 1PZ -0.24592 -0.37392 0.35480 -0.44172 0.00406 17 5 C 1S 0.00359 0.00509 0.00429 -0.00445 0.06758 18 1PX -0.00293 0.01496 0.00877 -0.00994 0.08203 19 1PY -0.01716 0.02689 0.01632 0.01659 0.18257 20 1PZ -0.36708 0.42437 0.24734 0.34494 -0.02034 21 6 C 1S -0.00115 -0.00127 0.00249 -0.00483 0.08060 22 1PX 0.00337 -0.00630 -0.00400 -0.01251 -0.02002 23 1PY 0.01956 -0.01055 -0.02693 -0.01451 0.29170 24 1PZ 0.33195 -0.25399 -0.46310 -0.33445 -0.01194 25 7 H 1S 0.00079 -0.00291 0.00082 -0.00213 -0.15340 26 8 H 1S 0.00018 -0.00389 -0.00156 -0.00414 -0.07620 27 9 H 1S -0.00110 -0.00382 -0.00579 0.00637 -0.19837 28 10 C 1S 0.00298 0.00008 -0.00115 0.00960 -0.01488 29 1PX -0.03300 -0.02235 -0.01686 0.00485 0.01441 30 1PY -0.00407 -0.00239 -0.00027 -0.00481 0.10411 31 1PZ 0.43883 0.33696 0.31060 -0.26760 -0.00290 32 11 C 1S -0.00298 -0.00008 -0.00115 0.00960 0.01488 33 1PX 0.03300 0.02235 -0.01687 0.00485 -0.01441 34 1PY -0.00407 -0.00239 0.00027 0.00481 0.10411 35 1PZ 0.43883 0.33689 -0.31068 0.26760 -0.00290 36 12 H 1S 0.00110 0.00382 -0.00579 0.00637 0.19837 37 13 H 1S -0.00018 0.00389 -0.00156 -0.00414 0.07620 38 14 H 1S -0.00079 0.00291 0.00082 -0.00213 0.15340 39 15 H 1S 0.00071 -0.00337 -0.00087 0.00117 -0.09215 40 16 H 1S -0.00071 0.00337 -0.00087 0.00117 0.09215 26 27 28 29 30 V V V V V Eigenvalues -- 0.14659 0.15760 0.17100 0.19256 0.20047 1 1 C 1S -0.01031 -0.18150 -0.15344 0.17637 0.34067 2 1PX 0.12773 -0.03535 0.12018 0.35864 0.15405 3 1PY 0.01648 0.36506 0.37392 0.11170 0.03292 4 1PZ 0.00791 -0.02103 -0.02003 0.00394 0.00019 5 2 C 1S 0.17173 -0.11813 0.15488 -0.27826 -0.21032 6 1PX 0.39264 -0.16398 0.36026 0.15830 0.21131 7 1PY -0.15150 0.12315 -0.02782 0.28403 0.10602 8 1PZ 0.00618 -0.00712 0.01063 -0.01834 -0.00360 9 3 C 1S -0.15751 0.38183 -0.19696 0.19011 0.22550 10 1PX 0.39955 -0.17066 0.25984 0.01326 0.23166 11 1PY -0.11765 -0.27553 -0.14047 0.12248 0.07211 12 1PZ 0.04171 -0.00657 0.00810 0.01126 0.01279 13 4 C 1S -0.15752 -0.38182 0.19696 0.19011 -0.22549 14 1PX 0.39955 0.17066 -0.25984 0.01325 -0.23165 15 1PY 0.11765 -0.27553 -0.14047 -0.12248 0.07210 16 1PZ -0.04171 -0.00657 0.00810 -0.01126 0.01279 17 5 C 1S 0.17173 0.11813 -0.15488 -0.27826 0.21033 18 1PX 0.39264 0.16398 -0.36026 0.15830 -0.21132 19 1PY 0.15150 0.12315 -0.02782 -0.28403 0.10601 20 1PZ -0.00618 -0.00712 0.01063 0.01834 -0.00360 21 6 C 1S -0.01031 0.18150 0.15344 0.17637 -0.34066 22 1PX 0.12773 0.03535 -0.12018 0.35864 -0.15408 23 1PY -0.01648 0.36506 0.37392 -0.11171 0.03292 24 1PZ -0.00791 -0.02103 -0.02003 -0.00394 0.00019 25 7 H 1S 0.05628 0.11051 0.03980 -0.08999 -0.00885 26 8 H 1S 0.16775 -0.07630 0.07792 0.13194 -0.15832 27 9 H 1S 0.00627 -0.03573 -0.13286 -0.06702 0.06681 28 10 C 1S -0.05333 -0.06409 0.03833 -0.12307 -0.16824 29 1PX 0.15075 0.03527 0.01846 0.07678 0.26097 30 1PY 0.01281 -0.01931 -0.05281 0.17174 0.14093 31 1PZ 0.00001 -0.00033 0.00375 0.00196 0.01780 32 11 C 1S -0.05333 0.06409 -0.03833 -0.12307 0.16823 33 1PX 0.15075 -0.03527 -0.01846 0.07677 -0.26095 34 1PY -0.01281 -0.01931 -0.05281 -0.17174 0.14092 35 1PZ -0.00001 -0.00033 0.00375 -0.00195 0.01780 36 12 H 1S 0.00627 0.03573 0.13287 -0.06702 -0.06683 37 13 H 1S 0.16775 0.07630 -0.07792 0.13194 0.15829 38 14 H 1S 0.05628 -0.11052 -0.03980 -0.08999 0.00885 39 15 H 1S -0.13959 -0.01108 0.10537 0.11092 0.05413 40 16 H 1S -0.13959 0.01108 -0.10537 0.11092 -0.05414 31 32 33 34 35 V V V V V Eigenvalues -- 0.20147 0.21486 0.21792 0.22071 0.22222 1 1 C 1S -0.12964 -0.30574 -0.08611 -0.07907 -0.08954 2 1PX 0.24278 0.04347 -0.06917 -0.02661 0.26011 3 1PY -0.06928 -0.11262 -0.03179 -0.07344 0.10015 4 1PZ 0.00703 0.00699 0.00149 0.00313 -0.00265 5 2 C 1S -0.17939 0.12919 -0.10571 0.23969 -0.24806 6 1PX 0.03914 -0.18409 -0.09900 0.02685 0.07230 7 1PY -0.10697 -0.07659 -0.31714 0.09777 -0.15742 8 1PZ 0.01064 0.00018 0.01338 -0.00419 0.00984 9 3 C 1S -0.19149 0.19740 0.12887 -0.11660 -0.00879 10 1PX -0.19720 0.23317 0.15550 0.06167 -0.04553 11 1PY -0.12621 0.12636 0.10425 -0.13385 -0.04811 12 1PZ -0.02169 0.00944 0.00781 0.00428 -0.00194 13 4 C 1S -0.19150 -0.19740 0.12887 -0.11660 0.00880 14 1PX -0.19721 -0.23317 0.15550 0.06167 0.04552 15 1PY 0.12622 0.12636 -0.10425 0.13384 -0.04813 16 1PZ 0.02169 0.00944 -0.00781 -0.00428 -0.00194 17 5 C 1S -0.17937 -0.12919 -0.10571 0.23972 0.24803 18 1PX 0.03912 0.18409 -0.09900 0.02684 -0.07230 19 1PY 0.10698 -0.07659 0.31714 -0.09779 -0.15741 20 1PZ -0.01064 0.00018 -0.01338 0.00419 0.00984 21 6 C 1S -0.12967 0.30573 -0.08611 -0.07906 0.08956 22 1PX 0.24277 -0.04347 -0.06917 -0.02664 -0.26011 23 1PY 0.06928 -0.11262 0.03179 0.07345 0.10014 24 1PZ -0.00703 0.00699 -0.00149 -0.00313 -0.00264 25 7 H 1S 0.05306 -0.06909 -0.24419 -0.21261 -0.21025 26 8 H 1S 0.33503 0.30840 0.01482 0.06594 0.21816 27 9 H 1S 0.24115 -0.02367 0.36425 -0.25572 0.31005 28 10 C 1S 0.10939 -0.09380 -0.07780 -0.01910 0.01350 29 1PX -0.25977 0.27787 0.05062 -0.30225 -0.18230 30 1PY -0.15143 0.15805 0.30519 0.24281 0.19540 31 1PZ -0.01289 0.02038 0.00574 -0.01759 -0.01100 32 11 C 1S 0.10940 0.09379 -0.07780 -0.01910 -0.01350 33 1PX -0.25979 -0.27787 0.05063 -0.30223 0.18233 34 1PY 0.15144 0.15806 -0.30519 -0.24278 0.19543 35 1PZ 0.01289 0.02038 -0.00574 0.01759 -0.01100 36 12 H 1S 0.24115 0.02368 0.36425 -0.25575 -0.31002 37 13 H 1S 0.33505 -0.30840 0.01482 0.06592 -0.21818 38 14 H 1S 0.05307 0.06910 -0.24419 -0.21258 0.21027 39 15 H 1S 0.08003 0.11925 0.13792 0.34442 -0.24194 40 16 H 1S 0.08002 -0.11925 0.13793 0.34444 0.24191 36 37 38 39 40 V V V V V Eigenvalues -- 0.22530 0.22713 0.23029 0.23130 0.24271 1 1 C 1S -0.24929 0.05384 -0.06149 0.18319 0.04238 2 1PX 0.08846 0.34942 0.11860 -0.01752 0.11824 3 1PY -0.19827 -0.18113 0.07218 0.14086 -0.00928 4 1PZ 0.01203 0.01375 -0.00233 -0.00907 0.00147 5 2 C 1S 0.11065 -0.01954 -0.19998 -0.08133 -0.10529 6 1PX -0.19911 0.05015 -0.01962 0.17021 0.01045 7 1PY 0.09080 0.33584 -0.13610 0.01040 0.08577 8 1PZ -0.00767 -0.01673 0.00551 0.00538 -0.00301 9 3 C 1S 0.10069 0.03351 -0.08516 -0.14442 -0.00822 10 1PX -0.03152 -0.10685 -0.09784 -0.10481 -0.20816 11 1PY 0.06197 -0.05444 0.23217 -0.14223 -0.06870 12 1PZ -0.00360 -0.00279 -0.00385 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0.06999 0.08130 0.38426 -0.39917 33 1PX 0.21424 0.08761 -0.11214 -0.02168 -0.15282 34 1PY -0.07826 -0.09320 -0.33685 -0.10259 -0.00147 35 1PZ -0.01390 -0.00771 0.00515 0.00006 0.00990 36 12 H 1S -0.14344 0.27479 -0.23558 0.05798 -0.01365 37 13 H 1S 0.30616 -0.29303 -0.09733 -0.18206 -0.05460 38 14 H 1S -0.20148 -0.13771 -0.34755 -0.35799 0.25377 39 15 H 1S -0.26109 -0.09421 0.16976 -0.18710 0.40869 40 16 H 1S -0.26109 0.09421 -0.16975 -0.18711 -0.40869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10715 2 1PX -0.06421 1.04551 3 1PY 0.02551 -0.03469 0.99078 4 1PZ -0.00245 0.00229 -0.00054 0.99476 5 2 C 1S 0.31786 0.44423 0.24918 -0.00803 1.11383 6 1PX -0.42662 -0.41838 -0.32326 -0.00408 0.01215 7 1PY -0.27068 -0.32718 -0.06883 0.04976 0.06497 8 1PZ 0.00733 -0.00402 0.04821 0.91944 -0.00386 9 3 C 1S -0.00155 -0.01879 -0.00026 0.00017 0.26911 10 1PX 0.00357 0.01933 0.00924 -0.00174 -0.41690 11 1PY -0.00188 -0.01988 0.00586 -0.00194 0.20836 12 1PZ 0.00057 0.00328 0.00094 0.00597 -0.02061 13 4 C 1S 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0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95141 17 5 C 1S 0.00000 1.11383 18 1PX 0.00000 0.00000 0.97902 19 1PY 0.00000 0.00000 0.00000 1.07011 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00645 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 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15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85386 27 9 H 1S 0.00000 0.84919 28 10 C 1S 0.00000 0.00000 1.12367 29 1PX 0.00000 0.00000 0.00000 1.07553 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11887 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.04808 32 11 C 1S 0.00000 1.12367 33 1PX 0.00000 0.00000 1.07553 34 1PY 0.00000 0.00000 0.00000 1.11887 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04808 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84919 37 13 H 1S 0.00000 0.85386 38 14 H 1S 0.00000 0.00000 0.84357 39 15 H 1S 0.00000 0.00000 0.00000 0.84169 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84169 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04551 3 1PY 0.99078 4 1PZ 0.99476 5 2 C 1S 1.11383 6 1PX 0.97902 7 1PY 1.07011 8 1PZ 1.00645 9 3 C 1S 1.08956 10 1PX 0.94788 11 1PY 0.94906 12 1PZ 0.95141 13 4 C 1S 1.08956 14 1PX 0.94788 15 1PY 0.94906 16 1PZ 0.95141 17 5 C 1S 1.11383 18 1PX 0.97902 19 1PY 1.07011 20 1PZ 1.00645 21 6 C 1S 1.10715 22 1PX 1.04551 23 1PY 0.99078 24 1PZ 0.99476 25 7 H 1S 0.84357 26 8 H 1S 0.85386 27 9 H 1S 0.84919 28 10 C 1S 1.12367 29 1PX 1.07553 30 1PY 1.11887 31 1PZ 1.04808 32 11 C 1S 1.12367 33 1PX 1.07553 34 1PY 1.11887 35 1PZ 1.04808 36 12 H 1S 0.84919 37 13 H 1S 0.85386 38 14 H 1S 0.84357 39 15 H 1S 0.84169 40 16 H 1S 0.84169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937913 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138197 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.843572 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849191 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366158 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849191 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853860 0.000000 0.000000 0.000000 14 H 0.000000 0.843572 0.000000 0.000000 15 H 0.000000 0.000000 0.841692 0.000000 16 H 0.000000 0.000000 0.000000 0.841692 Mulliken charges: 1 1 C -0.138197 2 C -0.169417 3 C 0.062087 4 C 0.062087 5 C -0.169417 6 C -0.138197 7 H 0.156428 8 H 0.146140 9 H 0.150809 10 C -0.366158 11 C -0.366158 12 H 0.150809 13 H 0.146140 14 H 0.156428 15 H 0.158308 16 H 0.158308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007943 2 C -0.018608 3 C 0.062087 4 C 0.062087 5 C -0.018608 6 C 0.007943 10 C -0.051422 11 C -0.051422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2483 Y= 0.0000 Z= 0.0000 Tot= 0.2483 N-N= 1.866712903267D+02 E-N=-3.231404739329D+02 KE=-2.480805045875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086374 -1.081351 2 O -1.009225 -0.999951 3 O -0.986807 -0.982619 4 O -0.899695 -0.888798 5 O -0.832775 -0.832059 6 O -0.763958 -0.752193 7 O -0.716762 -0.712596 8 O -0.625489 -0.604261 9 O -0.602026 -0.556310 10 O -0.589539 -0.589919 11 O -0.524708 -0.506004 12 O -0.520361 -0.476329 13 O -0.504037 -0.506481 14 O -0.489038 -0.473017 15 O -0.483712 -0.467951 16 O -0.445108 -0.422628 17 O -0.423458 -0.419408 18 O -0.396170 -0.399707 19 O -0.394626 -0.394735 20 O -0.315867 -0.337709 21 V -0.024865 -0.290938 22 V 0.042027 -0.252204 23 V 0.042288 -0.247937 24 V 0.097971 -0.215884 25 V 0.143741 -0.196631 26 V 0.146591 -0.192283 27 V 0.157599 -0.207696 28 V 0.171000 -0.177314 29 V 0.192564 -0.180259 30 V 0.200473 -0.188958 31 V 0.201472 -0.206486 32 V 0.214857 -0.188741 33 V 0.217918 -0.200820 34 V 0.220711 -0.217603 35 V 0.222221 -0.214311 36 V 0.225301 -0.214617 37 V 0.227132 -0.182388 38 V 0.230292 -0.198117 39 V 0.231296 -0.222269 40 V 0.242706 -0.220030 Total kinetic energy from orbitals=-2.480805045875D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RPM6|ZDO|C8H8|HJT14|11-Dec-2016|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||optimisation of sem optimised xylylene using sem (breaksym)||0,1 |C,1.8473186852,-0.7279908237,-0.0398050019|C,0.6891383627,-1.41505447 77,-0.0594408858|C,-0.6210198904,-0.7437820574,0.0044196508|C,-0.62107 05567,0.7437419564,-0.0044117707|C,0.6890423444,1.4151039225,0.0594442 292|C,1.847269228,0.7281191154,0.0398046789|H,-1.7606832047,-2.5496144 493,0.0836587265|H,2.8146355791,-1.2258061535,-0.0813745885|H,0.672869 4817,-2.5034395602,-0.1176247195|C,-1.7487607963,-1.4702380759,0.07702 1424|C,-1.748859656,1.4701215393,-0.0770056819|H,0.6727001196,2.503488 279,0.1176272336|H,2.8145527228,1.2260001657,0.0813720965|H,-1.7608517 515,2.5494969613,-0.0836399944|H,-2.7367093891,1.0377842622,-0.1374257 709|H,-2.7366402786,-1.0379676041,0.137448374||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0872923|RMSD=4.113e-009|RMSF=3.494e-005|Dipole=0.0977 04,0.0000032,0.0000016|PG=C01 [X(C8H8)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 12:42:07 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\xylylene_opt_fre_sem_breaksym.chk" ----------------------------------------------------------- optimisation of sem optimised xylylene using sem (breaksym) ----------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8473186852,-0.7279908237,-0.0398050019 C,0,0.6891383627,-1.4150544777,-0.0594408858 C,0,-0.6210198904,-0.7437820574,0.0044196508 C,0,-0.6210705567,0.7437419564,-0.0044117707 C,0,0.6890423444,1.4151039225,0.0594442292 C,0,1.847269228,0.7281191154,0.0398046789 H,0,-1.7606832047,-2.5496144493,0.0836587265 H,0,2.8146355791,-1.2258061535,-0.0813745885 H,0,0.6728694817,-2.5034395602,-0.1176247195 C,0,-1.7487607963,-1.4702380759,0.077021424 C,0,-1.748859656,1.4701215393,-0.0770056819 H,0,0.6727001196,2.503488279,0.1176272336 H,0,2.8145527228,1.2260001657,0.0813720965 H,0,-1.7608517515,2.5494969613,-0.0836399944 H,0,-2.7367093891,1.0377842622,-0.1374257709 H,0,-2.7366402786,-1.0379676041,0.137448374 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4876 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3434 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3434 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6743 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0229 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3028 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1132 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5324 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.0861 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1583 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7537 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.0861 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7538 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1582 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1132 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3534 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5324 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6743 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3028 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0229 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3881 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6716 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9401 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3879 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6715 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3154 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9342 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6462 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0274 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.7706 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 178.266 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 178.2661 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.6973 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 4.2018 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -175.3112 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -176.1608 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 4.3262 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -5.9286 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.5709 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.5707 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -6.9298 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.547 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.2823 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.9686 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.2021 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 4.2017 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -176.1609 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -175.3114 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 4.326 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9684 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -0.2021 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.547 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 179.2825 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.3153 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.6463 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9341 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.0275 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847319 -0.727991 -0.039805 2 6 0 0.689138 -1.415054 -0.059441 3 6 0 -0.621020 -0.743782 0.004420 4 6 0 -0.621071 0.743742 -0.004412 5 6 0 0.689042 1.415104 0.059444 6 6 0 1.847269 0.728119 0.039805 7 1 0 -1.760683 -2.549614 0.083659 8 1 0 2.814636 -1.225806 -0.081375 9 1 0 0.672869 -2.503440 -0.117625 10 6 0 -1.748761 -1.470238 0.077021 11 6 0 -1.748860 1.470122 -0.077006 12 1 0 0.672700 2.503488 0.117627 13 1 0 2.814553 1.226000 0.081372 14 1 0 -1.760852 2.549497 -0.083640 15 1 0 -2.736709 1.037784 -0.137426 16 1 0 -2.736640 -1.037968 0.137448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346783 0.000000 3 C 2.468785 1.473499 0.000000 4 C 2.874056 2.525882 1.487550 0.000000 5 C 2.438095 2.832654 2.525882 1.473499 0.000000 6 C 1.458285 2.438096 2.874056 2.468785 1.346783 7 H 4.043666 2.703577 2.136853 3.486068 4.660551 8 H 1.088692 2.134018 3.470365 3.960949 3.392990 9 H 2.130165 1.090061 2.187565 3.497326 3.922575 10 C 3.673740 2.442339 1.343432 2.485965 3.777352 11 C 4.214924 3.777351 2.485965 1.343430 2.442337 12 H 3.441943 3.922576 3.497326 2.187566 1.090061 13 H 2.183645 3.392990 3.960950 3.470366 2.134019 14 H 4.874704 4.660548 3.486066 2.136850 2.703572 15 H 4.913329 4.214135 2.769520 2.140112 3.452087 16 H 4.597846 3.452089 2.140115 2.769521 4.214136 6 7 8 9 10 6 C 0.000000 7 H 4.874708 0.000000 8 H 2.183645 4.765842 0.000000 9 H 3.441943 2.442299 2.494158 0.000000 10 C 4.214925 1.079463 4.572682 2.640016 0.000000 11 C 3.673739 4.022963 5.300333 4.653559 2.944391 12 H 2.130165 5.608597 4.305244 5.012451 4.653560 13 H 1.088692 5.931952 2.457202 4.305244 5.300335 14 H 4.043661 5.101855 5.931948 5.608594 4.022963 15 H 4.597843 3.724370 5.995366 4.915881 2.704109 16 H 4.913331 1.800128 5.558762 3.719869 1.080007 11 12 13 14 15 11 C 0.000000 12 H 2.640015 0.000000 13 H 4.572681 2.494158 0.000000 14 H 1.079462 2.442294 4.765837 0.000000 15 H 1.080006 3.719867 5.558760 1.800130 0.000000 16 H 2.704110 4.915883 5.995368 3.724372 2.093872 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847682 0.728072 -0.039526 2 6 0 -0.689478 1.415102 -0.058902 3 6 0 0.620657 0.743760 0.004699 4 6 0 0.620656 -0.743761 -0.004701 5 6 0 -0.689481 -1.415101 0.058902 6 6 0 -1.847684 -0.728068 0.039527 7 1 0 1.760384 2.549522 0.084625 8 1 0 -2.814982 1.225937 -0.080904 9 1 0 -0.673171 2.503509 -0.116671 10 6 0 1.748424 1.470149 0.077575 11 6 0 1.748419 -1.470152 -0.077575 12 1 0 -0.673176 -2.503508 0.116669 13 1 0 -2.814984 -1.225931 0.080907 14 1 0 1.760373 -2.549525 -0.084621 15 1 0 2.736284 -1.037826 -0.137832 16 1 0 2.736288 1.037820 0.137835 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143598 2.3560744 1.3621792 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.491613352474 1.375856544597 -0.074693877032 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 -1.302924332397 2.674156095205 -0.111309368467 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 1.172871790735 1.405502326667 0.008879348929 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 1.172869024168 -1.405504097437 -0.008883361901 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 -1.302929730775 -2.674153622061 0.111308021659 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 -3.491615945016 -1.375849725306 0.074695538027 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 3.326643223302 4.817898096897 0.159918082782 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 -5.319544587439 2.316685154624 -0.152885492860 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 -1.272108801156 4.730946599020 -0.220475309479 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 C10 Shell 10 SP 6 bf 28 - 31 3.304041653316 2.778178087122 0.146596321598 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 C11 Shell 11 SP 6 bf 32 - 35 3.304033158512 -2.778184733757 -0.146595153076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.272119203116 -4.730944911974 0.220472255426 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 37 - 37 -5.319549623432 -2.316674460091 0.152891353572 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 38 - 38 3.326623451576 -4.817904530850 -0.159911366376 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 39 - 39 5.170826974993 -1.961207523848 -0.260464752412 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 40 - 40 5.170834968865 1.961196326044 0.260470410933 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6712903267 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\xylylene_opt_fre_sem_breaksym.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=898175. 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) = 0.872923473689E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.73D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.26D-02 Max=4.97D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.15D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.81D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.75D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.35D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.03D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.97D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.64D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08637 -1.00923 -0.98681 -0.89970 -0.83278 Alpha occ. eigenvalues -- -0.76396 -0.71676 -0.62549 -0.60203 -0.58954 Alpha occ. eigenvalues -- -0.52471 -0.52036 -0.50404 -0.48904 -0.48371 Alpha occ. eigenvalues -- -0.44511 -0.42346 -0.39617 -0.39463 -0.31587 Alpha virt. eigenvalues -- -0.02486 0.04203 0.04229 0.09797 0.14374 Alpha virt. eigenvalues -- 0.14659 0.15760 0.17100 0.19256 0.20047 Alpha virt. eigenvalues -- 0.20147 0.21486 0.21792 0.22071 0.22222 Alpha virt. eigenvalues -- 0.22530 0.22713 0.23029 0.23130 0.24271 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08637 -1.00923 -0.98681 -0.89970 -0.83278 1 1 C 1S 0.33439 0.36959 -0.17339 -0.28897 0.28442 2 1PX 0.11567 0.02823 -0.08436 -0.07228 -0.19096 3 1PY -0.04665 -0.06052 -0.11951 -0.18942 -0.12396 4 1PZ 0.00378 0.00353 0.00374 0.00963 0.00533 5 2 C 1S 0.35016 0.13702 -0.37788 -0.28338 -0.21174 6 1PX 0.00336 -0.17984 -0.03898 0.19235 -0.15725 7 1PY -0.11792 -0.05522 0.00093 0.01415 0.01184 8 1PZ 0.00655 -0.00055 -0.00385 0.00507 -0.00109 9 3 C 1S 0.39196 -0.30119 -0.30440 0.14443 -0.16556 10 1PX -0.05141 -0.18244 0.00270 0.16512 0.24518 11 1PY -0.04438 0.01649 -0.20401 0.09577 0.06992 12 1PZ -0.00066 -0.00597 -0.00219 0.01365 0.01087 13 4 C 1S 0.39197 -0.30119 0.30439 -0.14443 -0.16557 14 1PX -0.05141 -0.18244 -0.00271 -0.16512 0.24518 15 1PY 0.04438 -0.01649 -0.20401 0.09578 -0.06992 16 1PZ 0.00066 0.00597 -0.00219 0.01365 -0.01087 17 5 C 1S 0.35016 0.13701 0.37788 0.28338 -0.21174 18 1PX 0.00336 -0.17984 0.03898 -0.19235 -0.15725 19 1PY 0.11792 0.05522 0.00093 0.01415 -0.01184 20 1PZ -0.00655 0.00055 -0.00385 0.00507 0.00109 21 6 C 1S 0.33439 0.36959 0.17340 0.28897 0.28442 22 1PX 0.11567 0.02823 0.08436 0.07228 -0.19096 23 1PY 0.04665 0.06052 -0.11951 -0.18942 0.12396 24 1PZ -0.00378 -0.00353 0.00374 0.00963 -0.00533 25 7 H 1S 0.06297 -0.11401 -0.13966 0.15516 0.14349 26 8 H 1S 0.09873 0.14321 -0.06978 -0.14204 0.19354 27 9 H 1S 0.10963 0.03184 -0.17461 -0.11670 -0.08752 28 10 C 1S 0.18924 -0.33452 -0.30728 0.34890 0.29582 29 1PX -0.08798 0.06598 0.11048 -0.03666 0.10915 30 1PY -0.06198 0.08574 0.00863 -0.00951 0.00983 31 1PZ -0.00537 0.00612 0.00631 -0.00095 0.00473 32 11 C 1S 0.18924 -0.33452 0.30727 -0.34890 0.29581 33 1PX -0.08798 0.06598 -0.11048 0.03666 0.10915 34 1PY 0.06198 -0.08574 0.00863 -0.00951 -0.00983 35 1PZ 0.00537 -0.00612 0.00631 -0.00095 -0.00473 36 12 H 1S 0.10963 0.03184 0.17461 0.11670 -0.08752 37 13 H 1S 0.09873 0.14320 0.06978 0.14204 0.19354 38 14 H 1S 0.06297 -0.11401 0.13966 -0.15516 0.14349 39 15 H 1S 0.06806 -0.14932 0.09110 -0.13877 0.19941 40 16 H 1S 0.06806 -0.14931 -0.09111 0.13877 0.19941 6 7 8 9 10 O O O O O Eigenvalues -- -0.76396 -0.71676 -0.62549 -0.60203 -0.58954 1 1 C 1S -0.09096 -0.23940 -0.02923 -0.02944 -0.18569 2 1PX 0.10721 0.08570 0.35336 0.11457 0.14344 3 1PY 0.20424 -0.14427 -0.14102 0.30485 -0.08086 4 1PZ -0.00887 0.00977 0.00995 -0.01763 0.00237 5 2 C 1S 0.27471 0.14252 -0.00925 0.07143 0.17376 6 1PX -0.03780 0.28543 -0.06541 -0.28446 0.02487 7 1PY 0.20836 0.01843 -0.28371 0.09699 0.21903 8 1PZ -0.00820 0.00292 0.01217 -0.01654 -0.01980 9 3 C 1S -0.22557 0.19684 -0.09976 -0.02600 -0.21238 10 1PX -0.03461 -0.16313 -0.13724 0.16978 -0.14761 11 1PY 0.30879 0.11188 -0.08337 -0.25992 -0.08043 12 1PZ -0.00056 -0.01707 -0.00006 0.00093 -0.02451 13 4 C 1S -0.22557 -0.19684 -0.09976 -0.02600 0.21238 14 1PX -0.03461 0.16314 -0.13724 0.16978 0.14761 15 1PY -0.30879 0.11188 0.08337 0.25992 -0.08043 16 1PZ 0.00056 -0.01707 0.00006 -0.00093 -0.02451 17 5 C 1S 0.27471 -0.14252 -0.00925 0.07143 -0.17376 18 1PX -0.03780 -0.28543 -0.06541 -0.28446 -0.02487 19 1PY -0.20836 0.01843 0.28372 -0.09699 0.21903 20 1PZ 0.00820 0.00292 -0.01217 0.01654 -0.01980 21 6 C 1S -0.09096 0.23940 -0.02923 -0.02944 0.18569 22 1PX 0.10721 -0.08570 0.35336 0.11457 -0.14344 23 1PY -0.20424 -0.14427 0.14102 -0.30485 -0.08086 24 1PZ 0.00887 0.00977 -0.00995 0.01763 0.00237 25 7 H 1S 0.18719 -0.16603 0.10566 -0.19836 0.19296 26 8 H 1S -0.04307 -0.19650 -0.26446 0.00856 -0.20740 27 9 H 1S 0.25023 0.07879 -0.18747 0.08889 0.24427 28 10 C 1S 0.17183 -0.25563 0.08954 -0.03210 0.03347 29 1PX 0.05826 -0.21548 0.25785 0.18740 0.26407 30 1PY 0.17948 -0.06697 0.09643 -0.28955 0.24909 31 1PZ 0.00428 -0.01747 0.01956 0.00530 0.01098 32 11 C 1S 0.17182 0.25563 0.08954 -0.03210 -0.03347 33 1PX 0.05826 0.21548 0.25785 0.18740 -0.26407 34 1PY -0.17948 -0.06697 -0.09643 0.28955 0.24909 35 1PZ -0.00428 -0.01747 -0.01955 -0.00530 0.01098 36 12 H 1S 0.25023 -0.07879 -0.18747 0.08889 -0.24427 37 13 H 1S -0.04307 0.19650 -0.26446 0.00856 0.20740 38 14 H 1S 0.18719 0.16603 0.10566 -0.19837 -0.19296 39 15 H 1S 0.07730 0.21256 0.18197 0.18073 -0.11101 40 16 H 1S 0.07730 -0.21256 0.18197 0.18073 0.11101 11 12 13 14 15 O O O O O Eigenvalues -- -0.52471 -0.52036 -0.50404 -0.48904 -0.48371 1 1 C 1S -0.02934 -0.05114 0.06404 -0.00032 -0.01597 2 1PX -0.30967 -0.27972 -0.13553 -0.00952 0.01243 3 1PY 0.02513 0.07297 0.01388 0.01959 0.39523 4 1PZ -0.01920 -0.00955 -0.04495 0.35307 -0.02115 5 2 C 1S -0.06616 0.02584 -0.07048 -0.00703 -0.07014 6 1PX 0.03370 0.20789 0.10539 -0.01176 -0.19860 7 1PY 0.45292 0.05436 -0.11065 0.02760 -0.16556 8 1PZ -0.03411 -0.00738 -0.03689 0.36008 0.00662 9 3 C 1S -0.04388 0.05537 -0.00803 -0.01421 0.06543 10 1PX 0.17418 -0.31431 -0.14794 -0.02060 0.01612 11 1PY 0.01956 -0.23760 0.04284 0.00248 -0.17503 12 1PZ -0.00469 -0.01748 -0.07319 0.40402 0.00668 13 4 C 1S 0.04388 0.05537 0.00803 0.01421 0.06543 14 1PX -0.17418 -0.31431 0.14794 0.02060 0.01612 15 1PY 0.01956 0.23760 0.04283 0.00248 0.17503 16 1PZ -0.00469 0.01748 -0.07319 0.40402 -0.00669 17 5 C 1S 0.06616 0.02584 0.07048 0.00703 -0.07014 18 1PX -0.03370 0.20789 -0.10539 0.01176 -0.19860 19 1PY 0.45292 -0.05436 -0.11065 0.02760 0.16557 20 1PZ -0.03411 0.00738 -0.03689 0.36008 -0.00662 21 6 C 1S 0.02934 -0.05114 -0.06404 0.00032 -0.01597 22 1PX 0.30967 -0.27971 0.13553 0.00952 0.01243 23 1PY 0.02513 -0.07297 0.01388 0.01959 -0.39523 24 1PZ -0.01920 0.00955 -0.04496 0.35307 0.02115 25 7 H 1S -0.02540 0.08358 0.30407 0.04930 0.23226 26 8 H 1S 0.19333 0.18393 0.13414 0.00282 0.12285 27 9 H 1S 0.29543 0.06039 -0.10702 0.00448 -0.16505 28 10 C 1S -0.02277 -0.02302 -0.03769 -0.01003 0.02841 29 1PX -0.14621 0.33653 -0.16866 -0.06050 -0.13820 30 1PY -0.02874 0.12074 0.45105 0.07202 0.29272 31 1PZ -0.01871 0.02260 -0.05003 0.25744 -0.00091 32 11 C 1S 0.02277 -0.02302 0.03769 0.01003 0.02841 33 1PX 0.14621 0.33654 0.16866 0.06050 -0.13820 34 1PY -0.02873 -0.12074 0.45105 0.07202 -0.29271 35 1PZ -0.01871 -0.02260 -0.05003 0.25745 0.00091 36 12 H 1S -0.29543 0.06038 0.10702 -0.00448 -0.16505 37 13 H 1S -0.19334 0.18393 -0.13415 -0.00282 0.12285 38 14 H 1S 0.02540 0.08358 -0.30407 -0.04930 0.23226 39 15 H 1S 0.09688 0.18678 0.24244 0.05211 -0.18448 40 16 H 1S -0.09688 0.18678 -0.24244 -0.05211 -0.18448 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42346 -0.39617 -0.39463 -0.31587 1 1 C 1S 0.02584 -0.02005 0.00199 0.00078 -0.00046 2 1PX -0.29294 -0.06162 -0.00044 0.00188 0.00252 3 1PY -0.00652 0.27966 0.02585 0.00943 -0.01966 4 1PZ 0.02859 0.00484 0.44275 -0.26122 -0.32240 5 2 C 1S 0.02294 0.02998 -0.00480 0.00342 -0.00143 6 1PX 0.34119 0.11465 -0.01371 0.01977 0.00492 7 1PY -0.04794 -0.28665 0.01419 -0.05224 -0.01497 8 1PZ 0.03721 0.05538 0.22402 -0.42535 -0.36662 9 3 C 1S 0.06358 -0.02312 -0.00038 -0.00318 -0.00238 10 1PX -0.29231 -0.12365 0.02807 0.00784 -0.00911 11 1PY 0.01301 0.36991 0.00214 0.03785 0.00333 12 1PZ 0.00368 0.02915 -0.35983 -0.34819 0.23223 13 4 C 1S -0.06358 -0.02312 0.00038 -0.00318 -0.00238 14 1PX 0.29231 -0.12365 -0.02807 0.00784 -0.00911 15 1PY 0.01301 -0.36991 0.00215 -0.03785 -0.00333 16 1PZ 0.00368 -0.02915 -0.35986 0.34816 -0.23223 17 5 C 1S -0.02294 0.02998 0.00480 0.00342 -0.00143 18 1PX -0.34119 0.11465 0.01371 0.01977 0.00492 19 1PY -0.04794 0.28665 0.01418 0.05224 0.01497 20 1PZ 0.03721 -0.05538 0.22398 0.42537 0.36662 21 6 C 1S 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0.00493 -0.00047 21 22 23 24 25 V V V V V Eigenvalues -- -0.02486 0.04203 0.04229 0.09797 0.14374 1 1 C 1S 0.00115 0.00127 0.00249 -0.00483 -0.08060 2 1PX -0.00337 0.00630 -0.00400 -0.01251 0.02002 3 1PY 0.01956 -0.01055 0.02693 0.01451 0.29170 4 1PZ 0.33195 -0.25388 0.46315 0.33445 -0.01194 5 2 C 1S -0.00359 -0.00508 0.00429 -0.00445 -0.06758 6 1PX 0.00293 -0.01496 0.00878 -0.00994 -0.08203 7 1PY -0.01716 0.02689 -0.01632 -0.01659 0.18257 8 1PZ -0.36708 0.42431 -0.24743 -0.34494 -0.02034 9 3 C 1S 0.00275 -0.00073 -0.00101 -0.00183 -0.11605 10 1PX 0.01354 0.01691 0.02267 -0.03796 -0.11791 11 1PY -0.00162 0.01075 0.00434 -0.00156 0.49698 12 1PZ -0.24592 -0.37400 -0.35472 0.44172 0.00406 13 4 C 1S -0.00275 0.00073 -0.00101 -0.00183 0.11605 14 1PX -0.01354 -0.01690 0.02268 -0.03796 0.11791 15 1PY -0.00162 0.01074 -0.00434 0.00156 0.49698 16 1PZ -0.24592 -0.37392 0.35480 -0.44172 0.00406 17 5 C 1S 0.00359 0.00509 0.00429 -0.00445 0.06758 18 1PX -0.00293 0.01496 0.00877 -0.00994 0.08203 19 1PY -0.01716 0.02689 0.01632 0.01659 0.18257 20 1PZ -0.36708 0.42437 0.24734 0.34494 -0.02034 21 6 C 1S -0.00115 -0.00127 0.00249 -0.00483 0.08060 22 1PX 0.00337 -0.00630 -0.00400 -0.01251 -0.02002 23 1PY 0.01956 -0.01055 -0.02693 -0.01451 0.29170 24 1PZ 0.33195 -0.25399 -0.46310 -0.33445 -0.01194 25 7 H 1S 0.00079 -0.00291 0.00082 -0.00213 -0.15340 26 8 H 1S 0.00018 -0.00389 -0.00156 -0.00414 -0.07620 27 9 H 1S -0.00110 -0.00382 -0.00579 0.00637 -0.19837 28 10 C 1S 0.00298 0.00008 -0.00115 0.00960 -0.01488 29 1PX -0.03300 -0.02235 -0.01686 0.00485 0.01441 30 1PY -0.00407 -0.00239 -0.00027 -0.00481 0.10411 31 1PZ 0.43883 0.33696 0.31060 -0.26760 -0.00290 32 11 C 1S -0.00298 -0.00008 -0.00115 0.00960 0.01488 33 1PX 0.03300 0.02235 -0.01687 0.00485 -0.01441 34 1PY -0.00407 -0.00239 0.00027 0.00481 0.10411 35 1PZ 0.43883 0.33689 -0.31068 0.26760 -0.00290 36 12 H 1S 0.00110 0.00382 -0.00579 0.00637 0.19837 37 13 H 1S -0.00018 0.00389 -0.00156 -0.00414 0.07620 38 14 H 1S -0.00079 0.00291 0.00082 -0.00213 0.15340 39 15 H 1S 0.00071 -0.00337 -0.00087 0.00117 -0.09215 40 16 H 1S -0.00071 0.00337 -0.00087 0.00117 0.09215 26 27 28 29 30 V V V V V Eigenvalues -- 0.14659 0.15760 0.17100 0.19256 0.20047 1 1 C 1S -0.01031 -0.18150 -0.15344 0.17637 0.34067 2 1PX 0.12773 -0.03535 0.12018 0.35864 0.15405 3 1PY 0.01648 0.36506 0.37392 0.11170 0.03292 4 1PZ 0.00791 -0.02103 -0.02003 0.00394 0.00019 5 2 C 1S 0.17173 -0.11813 0.15488 -0.27826 -0.21032 6 1PX 0.39264 -0.16398 0.36026 0.15830 0.21131 7 1PY -0.15150 0.12315 -0.02782 0.28403 0.10602 8 1PZ 0.00618 -0.00712 0.01063 -0.01834 -0.00360 9 3 C 1S -0.15751 0.38183 -0.19696 0.19011 0.22550 10 1PX 0.39955 -0.17066 0.25984 0.01326 0.23166 11 1PY -0.11765 -0.27553 -0.14047 0.12248 0.07211 12 1PZ 0.04171 -0.00657 0.00810 0.01126 0.01279 13 4 C 1S -0.15752 -0.38182 0.19696 0.19011 -0.22549 14 1PX 0.39955 0.17066 -0.25984 0.01325 -0.23165 15 1PY 0.11765 -0.27553 -0.14047 -0.12248 0.07210 16 1PZ -0.04171 -0.00657 0.00810 -0.01126 0.01279 17 5 C 1S 0.17173 0.11813 -0.15488 -0.27826 0.21033 18 1PX 0.39264 0.16398 -0.36026 0.15830 -0.21132 19 1PY 0.15150 0.12315 -0.02782 -0.28403 0.10601 20 1PZ -0.00618 -0.00712 0.01063 0.01834 -0.00360 21 6 C 1S -0.01031 0.18150 0.15344 0.17637 -0.34066 22 1PX 0.12773 0.03535 -0.12018 0.35864 -0.15408 23 1PY -0.01648 0.36506 0.37392 -0.11171 0.03292 24 1PZ -0.00791 -0.02103 -0.02003 -0.00394 0.00019 25 7 H 1S 0.05628 0.11051 0.03980 -0.08999 -0.00885 26 8 H 1S 0.16775 -0.07630 0.07792 0.13194 -0.15832 27 9 H 1S 0.00627 -0.03573 -0.13286 -0.06702 0.06681 28 10 C 1S -0.05333 -0.06409 0.03833 -0.12307 -0.16824 29 1PX 0.15075 0.03527 0.01846 0.07678 0.26097 30 1PY 0.01281 -0.01931 -0.05281 0.17174 0.14093 31 1PZ 0.00001 -0.00033 0.00375 0.00196 0.01780 32 11 C 1S -0.05333 0.06409 -0.03833 -0.12307 0.16823 33 1PX 0.15075 -0.03527 -0.01846 0.07677 -0.26095 34 1PY -0.01281 -0.01931 -0.05281 -0.17174 0.14092 35 1PZ -0.00001 -0.00033 0.00375 -0.00195 0.01780 36 12 H 1S 0.00627 0.03573 0.13287 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0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10715 22 1PX 0.00000 1.04551 23 1PY 0.00000 0.00000 0.99078 24 1PZ 0.00000 0.00000 0.00000 0.99476 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84357 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85386 27 9 H 1S 0.00000 0.84919 28 10 C 1S 0.00000 0.00000 1.12367 29 1PX 0.00000 0.00000 0.00000 1.07553 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11887 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.04808 32 11 C 1S 0.00000 1.12367 33 1PX 0.00000 0.00000 1.07553 34 1PY 0.00000 0.00000 0.00000 1.11887 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04808 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84919 37 13 H 1S 0.00000 0.85386 38 14 H 1S 0.00000 0.00000 0.84357 39 15 H 1S 0.00000 0.00000 0.00000 0.84169 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84169 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04551 3 1PY 0.99078 4 1PZ 0.99476 5 2 C 1S 1.11383 6 1PX 0.97902 7 1PY 1.07011 8 1PZ 1.00645 9 3 C 1S 1.08956 10 1PX 0.94788 11 1PY 0.94906 12 1PZ 0.95141 13 4 C 1S 1.08956 14 1PX 0.94788 15 1PY 0.94906 16 1PZ 0.95141 17 5 C 1S 1.11383 18 1PX 0.97902 19 1PY 1.07011 20 1PZ 1.00645 21 6 C 1S 1.10715 22 1PX 1.04551 23 1PY 0.99078 24 1PZ 0.99476 25 7 H 1S 0.84357 26 8 H 1S 0.85386 27 9 H 1S 0.84919 28 10 C 1S 1.12367 29 1PX 1.07553 30 1PY 1.11887 31 1PZ 1.04808 32 11 C 1S 1.12367 33 1PX 1.07553 34 1PY 1.11887 35 1PZ 1.04808 36 12 H 1S 0.84919 37 13 H 1S 0.85386 38 14 H 1S 0.84357 39 15 H 1S 0.84169 40 16 H 1S 0.84169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937913 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138197 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 0.843572 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849191 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366158 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849191 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853860 0.000000 0.000000 0.000000 14 H 0.000000 0.843572 0.000000 0.000000 15 H 0.000000 0.000000 0.841692 0.000000 16 H 0.000000 0.000000 0.000000 0.841692 Mulliken charges: 1 1 C -0.138197 2 C -0.169417 3 C 0.062087 4 C 0.062087 5 C -0.169417 6 C -0.138197 7 H 0.156428 8 H 0.146140 9 H 0.150809 10 C -0.366158 11 C -0.366158 12 H 0.150809 13 H 0.146140 14 H 0.156428 15 H 0.158308 16 H 0.158308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007943 2 C -0.018608 3 C 0.062087 4 C 0.062087 5 C -0.018608 6 C 0.007943 10 C -0.051422 11 C -0.051422 APT charges: 1 1 C -0.153445 2 C -0.193467 3 C 0.072285 4 C 0.072285 5 C -0.193467 6 C -0.153445 7 H 0.221054 8 H 0.178307 9 H 0.173018 10 C -0.463626 11 C -0.463626 12 H 0.173018 13 H 0.178307 14 H 0.221054 15 H 0.165850 16 H 0.165850 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024862 2 C -0.020449 3 C 0.072285 4 C 0.072285 5 C -0.020449 6 C 0.024862 10 C -0.076722 11 C -0.076723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2483 Y= 0.0000 Z= 0.0000 Tot= 0.2483 N-N= 1.866712903267D+02 E-N=-3.231404739326D+02 KE=-2.480805045698D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086374 -1.081351 2 O -1.009225 -0.999951 3 O -0.986807 -0.982619 4 O -0.899695 -0.888798 5 O -0.832775 -0.832059 6 O -0.763958 -0.752193 7 O -0.716762 -0.712596 8 O -0.625489 -0.604261 9 O -0.602026 -0.556310 10 O -0.589539 -0.589919 11 O -0.524708 -0.506004 12 O -0.520361 -0.476329 13 O -0.504037 -0.506481 14 O -0.489038 -0.473017 15 O -0.483712 -0.467951 16 O -0.445108 -0.422628 17 O -0.423458 -0.419408 18 O -0.396170 -0.399707 19 O -0.394626 -0.394735 20 O -0.315867 -0.337709 21 V -0.024865 -0.290938 22 V 0.042027 -0.252204 23 V 0.042288 -0.247937 24 V 0.097971 -0.215884 25 V 0.143741 -0.196631 26 V 0.146591 -0.192283 27 V 0.157599 -0.207696 28 V 0.171000 -0.177314 29 V 0.192564 -0.180259 30 V 0.200473 -0.188958 31 V 0.201472 -0.206486 32 V 0.214857 -0.188741 33 V 0.217918 -0.200820 34 V 0.220711 -0.217603 35 V 0.222221 -0.214311 36 V 0.225301 -0.214617 37 V 0.227132 -0.182388 38 V 0.230292 -0.198117 39 V 0.231296 -0.222269 40 V 0.242706 -0.220030 Total kinetic energy from orbitals=-2.480805045698D+01 Exact polarizability: 107.177 0.000 101.649 0.000 1.483 13.378 Approx polarizability: 84.605 0.000 65.300 0.000 0.459 8.646 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 --- -0.1197 -0.0499 -0.0205 3.4593 3.7171 4.7678 Low frequencies --- 17.8528 194.3844 336.2586 Diagonal vibrational polarizability: 2.8345499 2.6723927 10.7798692 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 -- 17.8527 194.3844 336.2586 Red. masses -- 3.1307 3.1815 2.5224 Frc consts -- 0.0006 0.0708 0.1680 IR Inten -- 0.0015 0.8242 0.0640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.12 0.00 -0.01 -0.16 0.02 0.00 0.01 2 6 -0.01 0.01 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.15 0.06 0.00 0.00 5 6 -0.01 -0.01 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 -0.01 -0.01 -0.12 0.00 -0.01 -0.16 0.02 0.00 -0.01 7 1 0.01 0.00 -0.25 0.03 0.01 -0.22 -0.36 0.24 0.00 8 1 -0.01 0.02 0.24 0.01 -0.02 -0.34 0.03 0.01 0.03 9 1 -0.01 0.02 0.35 -0.01 0.01 0.40 0.02 -0.02 0.01 10 6 0.01 0.00 -0.23 0.02 0.01 -0.13 -0.09 0.23 0.01 11 6 0.01 0.00 0.23 -0.02 0.01 -0.13 -0.09 -0.23 -0.01 12 1 -0.01 -0.02 -0.35 0.01 0.01 0.40 0.02 0.02 -0.01 13 1 -0.01 -0.02 -0.24 -0.01 -0.02 -0.34 0.03 -0.01 -0.03 14 1 0.01 0.00 0.25 -0.03 0.01 -0.22 -0.36 -0.24 0.00 15 1 0.02 -0.01 0.40 -0.03 0.00 -0.28 0.01 -0.49 -0.02 16 1 0.02 0.01 -0.40 0.03 0.00 -0.28 0.01 0.49 0.02 4 5 6 A A A Frequencies -- 386.6211 407.0141 420.5162 Red. masses -- 2.0959 2.3095 2.9517 Frc consts -- 0.1846 0.2254 0.3075 IR Inten -- 0.0045 8.3664 2.6606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.17 0.02 0.01 0.04 0.00 -0.12 0.02 2 6 0.00 0.00 -0.09 0.04 -0.03 -0.11 -0.06 0.01 -0.04 3 6 0.00 0.00 -0.10 0.02 -0.03 0.19 0.03 0.18 0.04 4 6 0.00 0.00 0.10 -0.02 -0.03 0.19 -0.03 0.18 0.04 5 6 0.00 0.00 0.09 -0.04 -0.03 -0.11 0.06 0.01 -0.04 6 6 0.00 -0.01 -0.17 -0.02 0.01 0.04 0.00 -0.12 0.02 7 1 0.02 -0.01 -0.13 -0.08 0.04 -0.46 0.46 -0.04 -0.08 8 1 -0.01 0.03 0.58 0.04 0.04 -0.02 -0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 0.07 -0.05 -0.43 -0.21 0.01 -0.14 10 6 0.00 -0.01 0.03 -0.01 0.04 -0.06 0.17 -0.03 0.00 11 6 0.00 0.01 -0.03 0.01 0.04 -0.06 -0.17 -0.03 0.00 12 1 0.00 0.00 0.10 -0.07 -0.05 -0.43 0.21 0.01 -0.14 13 1 -0.01 -0.03 -0.58 -0.04 0.04 -0.02 0.03 -0.18 0.00 14 1 0.02 0.01 0.13 0.08 0.04 -0.46 -0.46 -0.04 -0.08 15 1 -0.02 0.02 -0.30 -0.01 0.13 0.12 -0.06 -0.30 0.04 16 1 -0.02 -0.02 0.30 0.01 0.13 0.12 0.06 -0.30 0.04 7 8 9 A A A Frequencies -- 477.0719 553.1700 576.6457 Red. masses -- 4.4974 6.4486 1.0736 Frc consts -- 0.6031 1.1626 0.2103 IR Inten -- 0.8435 0.8337 12.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.27 0.02 -0.02 0.00 0.00 0.01 2 6 0.17 -0.11 0.03 0.05 0.34 0.01 0.00 0.00 -0.02 3 6 0.19 0.01 -0.07 -0.16 0.02 -0.01 0.00 0.00 0.05 4 6 -0.19 0.01 -0.07 -0.16 -0.02 0.01 0.00 0.00 0.05 5 6 -0.17 -0.11 0.03 0.05 -0.34 -0.01 0.00 0.00 -0.02 6 6 -0.17 -0.11 0.00 0.27 -0.02 0.02 0.00 0.00 0.01 7 1 -0.13 0.17 0.16 -0.15 -0.02 -0.11 -0.03 0.00 0.43 8 1 0.23 0.04 0.02 0.15 -0.20 -0.04 0.00 0.00 -0.11 9 1 0.08 -0.09 0.12 0.03 0.33 0.08 0.01 -0.01 -0.25 10 6 0.11 0.16 0.02 -0.16 -0.02 -0.01 0.00 0.00 -0.01 11 6 -0.11 0.16 0.02 -0.16 0.02 0.01 0.00 0.00 -0.01 12 1 -0.08 -0.09 0.12 0.03 -0.33 -0.08 -0.01 -0.01 -0.25 13 1 -0.23 0.04 0.02 0.15 0.20 0.04 0.00 0.00 -0.11 14 1 0.13 0.17 0.16 -0.15 0.02 0.11 0.03 0.00 0.43 15 1 -0.19 0.38 -0.03 -0.17 0.02 -0.10 -0.03 0.00 -0.48 16 1 0.19 0.38 -0.03 -0.17 -0.02 0.10 0.03 0.00 -0.48 10 11 12 A A A Frequencies -- 595.7511 707.5735 804.9425 Red. masses -- 1.1293 2.6723 1.3058 Frc consts -- 0.2361 0.7883 0.4985 IR Inten -- 0.0678 0.0769 70.3794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.01 0.07 0.03 -0.01 0.05 2 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.01 0.03 0.07 3 6 -0.01 0.00 0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 4 6 -0.01 0.00 -0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 5 6 0.00 -0.01 0.05 0.00 0.00 0.02 -0.01 0.03 0.07 6 6 0.01 0.00 -0.04 0.00 -0.01 -0.07 -0.03 -0.01 0.05 7 1 -0.03 -0.01 0.45 0.01 0.00 -0.43 -0.01 -0.01 -0.06 8 1 0.01 0.00 0.12 0.00 0.00 0.06 0.04 -0.04 -0.59 9 1 0.01 0.01 -0.20 0.02 -0.02 -0.48 0.00 0.00 -0.32 10 6 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 12 1 0.01 -0.01 0.20 0.02 0.02 0.48 0.00 0.00 -0.32 13 1 0.01 0.00 -0.12 0.00 0.00 -0.06 -0.04 -0.04 -0.59 14 1 -0.03 0.01 -0.45 0.01 0.00 0.43 0.01 -0.01 -0.06 15 1 0.02 0.01 0.48 0.00 -0.01 -0.08 0.03 -0.02 0.15 16 1 0.02 -0.01 -0.48 0.00 0.01 0.08 -0.03 -0.02 0.15 13 14 15 A A A Frequencies -- 818.2889 836.9000 895.8666 Red. masses -- 5.1688 3.4431 1.5244 Frc consts -- 2.0392 1.4208 0.7208 IR Inten -- 4.5580 0.7255 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.15 -0.01 -0.06 0.02 0.00 0.00 -0.01 -0.08 2 6 0.07 0.20 -0.04 -0.12 0.16 -0.01 0.00 -0.01 -0.10 3 6 -0.12 0.01 0.03 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.12 0.01 0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.20 -0.04 -0.12 -0.16 0.01 0.00 0.01 0.10 6 6 -0.28 -0.15 -0.01 -0.06 -0.02 0.00 0.00 0.01 0.08 7 1 -0.01 -0.06 0.02 0.49 0.13 0.02 0.02 0.00 -0.06 8 1 0.30 -0.03 0.24 -0.14 -0.11 -0.01 -0.01 0.02 0.39 9 1 -0.09 0.20 0.13 -0.26 0.15 -0.05 -0.01 0.03 0.56 10 6 -0.14 -0.05 -0.01 0.12 0.15 0.01 0.00 0.00 0.00 11 6 0.14 -0.05 -0.01 0.12 -0.15 -0.01 0.00 0.00 0.00 12 1 0.09 0.20 0.13 -0.26 -0.15 0.05 -0.01 -0.03 -0.56 13 1 -0.30 -0.03 0.24 -0.14 0.11 0.01 -0.01 -0.02 -0.39 14 1 0.01 -0.06 0.02 0.49 -0.13 -0.02 0.02 0.00 0.06 15 1 0.20 -0.21 -0.10 0.03 0.11 -0.01 0.00 0.01 0.10 16 1 -0.20 -0.21 -0.10 0.03 -0.11 0.01 0.00 -0.01 -0.10 16 17 18 A A A Frequencies -- 952.2747 953.9012 959.0815 Red. masses -- 1.5667 1.5640 1.4509 Frc consts -- 0.8370 0.8385 0.7863 IR Inten -- 6.0839 2.7025 0.0631 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.00 0.03 0.01 0.00 0.00 0.08 2 6 0.05 -0.08 0.01 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 -0.01 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 -0.01 0.00 0.03 0.01 0.00 0.00 0.08 7 1 0.43 0.04 0.02 0.43 0.04 0.03 -0.03 0.00 -0.03 8 1 0.08 0.05 -0.02 0.08 0.16 -0.05 0.00 -0.04 -0.42 9 1 0.06 -0.07 0.00 0.11 -0.08 0.05 -0.02 0.04 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.01 -0.01 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 -0.01 -0.01 0.01 12 1 0.06 0.07 0.00 -0.11 -0.08 0.05 0.02 0.04 0.54 13 1 0.08 -0.05 0.02 -0.08 0.16 -0.05 0.00 -0.04 -0.42 14 1 0.43 -0.04 -0.02 -0.43 0.04 0.03 0.03 0.00 -0.03 15 1 -0.27 0.45 0.02 0.25 -0.42 -0.02 -0.03 0.04 -0.10 16 1 -0.27 -0.45 -0.02 -0.25 -0.42 -0.02 0.03 0.04 -0.10 19 20 21 A A A Frequencies -- 983.8142 1029.1737 1036.7962 Red. masses -- 1.6670 1.3925 1.3613 Frc consts -- 0.9506 0.8690 0.8622 IR Inten -- 0.0001 0.3906 187.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.05 0.02 0.00 -0.49 0.03 0.00 -0.49 8 1 -0.01 0.03 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.01 -0.02 -0.37 -0.01 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 -0.01 0.00 0.12 -0.01 0.00 0.12 11 6 0.00 0.00 0.01 -0.01 0.00 -0.12 0.01 0.00 0.12 12 1 0.01 0.02 0.37 -0.01 0.00 0.06 0.00 0.00 -0.07 13 1 -0.01 -0.03 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.02 0.00 0.49 -0.03 0.00 -0.49 15 1 -0.01 0.01 -0.07 0.03 -0.01 0.49 -0.03 0.00 -0.49 16 1 -0.01 -0.01 0.07 0.03 0.01 -0.49 0.03 0.00 -0.49 22 23 24 A A A Frequencies -- 1098.9136 1163.4106 1194.3643 Red. masses -- 1.8780 1.4193 1.0638 Frc consts -- 1.3362 1.1318 0.8941 IR Inten -- 3.3573 16.1024 3.3934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 -0.01 -0.04 0.00 0.00 8 1 0.03 0.34 -0.02 0.26 0.50 -0.02 0.29 0.56 -0.03 9 1 0.58 0.06 0.01 -0.31 -0.05 0.00 -0.30 0.01 -0.01 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 -0.01 0.31 -0.05 0.00 -0.30 -0.01 0.01 13 1 0.03 -0.34 0.02 -0.26 0.50 -0.02 0.29 -0.56 0.03 14 1 0.07 -0.01 0.00 0.23 -0.03 -0.01 -0.04 0.00 0.00 15 1 -0.03 0.04 0.01 -0.04 0.08 0.01 0.02 -0.04 0.00 16 1 -0.03 -0.04 -0.01 0.04 0.08 0.01 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1267.4448 1314.8050 1330.5881 Red. masses -- 1.3571 1.2500 1.1744 Frc consts -- 1.2845 1.2731 1.2250 IR Inten -- 0.0152 7.4145 32.9032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.01 -0.43 0.01 -0.03 -0.44 0.02 -0.03 8 1 0.00 0.04 0.00 -0.17 -0.33 0.02 -0.06 -0.04 0.00 9 1 -0.67 0.04 -0.02 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.67 0.04 -0.02 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.02 -0.06 0.04 0.00 14 1 -0.14 0.02 0.01 0.43 0.01 -0.03 -0.44 -0.02 0.03 15 1 0.04 -0.08 0.00 0.14 -0.34 -0.01 -0.18 0.46 0.01 16 1 -0.04 -0.08 0.00 -0.14 -0.34 -0.01 -0.18 -0.46 -0.01 28 29 30 A A A Frequencies -- 1354.4459 1377.8413 1414.4496 Red. masses -- 1.5149 1.7686 5.9976 Frc consts -- 1.6374 1.9782 7.0698 IR Inten -- 2.1232 4.2223 23.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.01 0.00 0.21 -0.01 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.01 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 -0.01 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.01 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 -0.01 6 6 0.03 -0.05 0.00 0.02 0.12 -0.01 0.00 -0.21 0.01 7 1 -0.34 0.04 -0.02 -0.34 0.04 -0.02 -0.23 0.02 -0.01 8 1 0.15 0.32 -0.02 0.12 0.12 -0.01 -0.24 -0.36 0.02 9 1 0.20 0.03 0.00 0.53 -0.03 0.01 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.04 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.04 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 -0.01 -0.08 0.06 0.00 13 1 -0.15 0.32 -0.02 0.12 -0.12 0.01 -0.24 0.36 -0.02 14 1 0.34 0.04 -0.02 -0.34 -0.04 0.02 -0.23 -0.02 0.01 15 1 0.15 -0.41 -0.01 -0.04 0.19 0.00 0.06 -0.13 0.00 16 1 -0.15 -0.41 -0.01 -0.04 -0.19 0.00 0.06 0.13 0.00 31 32 33 A A A Frequencies -- 1715.7712 1748.8765 1749.4467 Red. masses -- 10.1006 9.4573 9.7402 Frc consts -- 17.5192 17.0427 17.5639 IR Inten -- 0.3313 0.9434 1.3490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.01 -0.26 -0.15 0.00 -0.11 -0.10 0.00 2 6 0.40 0.18 0.00 0.23 0.11 0.00 0.07 0.07 0.00 3 6 -0.14 -0.07 -0.01 0.31 0.18 0.02 0.36 0.31 0.02 4 6 -0.14 0.07 0.01 -0.31 0.18 0.02 0.36 -0.31 -0.02 5 6 0.40 -0.18 0.00 -0.23 0.11 0.00 0.07 -0.07 0.00 6 6 -0.31 0.30 -0.01 0.26 -0.15 0.00 -0.11 0.10 0.00 7 1 0.01 0.06 0.00 0.03 -0.17 0.00 -0.02 -0.19 -0.01 8 1 -0.23 -0.05 0.00 -0.04 0.19 -0.01 -0.08 0.00 0.00 9 1 -0.04 0.17 -0.02 0.03 0.11 0.00 0.11 0.07 0.00 10 6 0.07 0.06 0.00 -0.28 -0.17 -0.02 -0.31 -0.21 -0.02 11 6 0.07 -0.06 0.00 0.27 -0.16 -0.02 -0.31 0.21 0.02 12 1 -0.04 -0.17 0.02 -0.03 0.11 0.00 0.11 -0.07 0.00 13 1 -0.23 0.05 0.00 0.04 0.19 -0.01 -0.08 0.00 0.00 14 1 0.01 -0.06 0.00 -0.03 -0.16 0.00 -0.02 0.19 0.01 15 1 0.03 0.01 0.00 0.16 0.09 -0.01 -0.18 -0.10 0.01 16 1 0.03 -0.01 0.00 -0.16 0.09 -0.01 -0.18 0.09 -0.01 34 35 36 A A A Frequencies -- 1766.0517 2727.0722 2727.3435 Red. masses -- 9.8005 1.0941 1.0956 Frc consts -- 18.0096 4.7942 4.8016 IR Inten -- 0.0302 37.4704 42.4544 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.13 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.13 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.13 0.00 0.04 0.47 0.00 0.04 0.46 0.01 8 1 0.03 -0.19 0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 9 1 0.10 -0.15 0.02 0.00 -0.09 0.00 0.00 -0.07 0.00 10 6 -0.19 -0.12 -0.01 0.04 -0.05 0.00 0.04 -0.05 0.00 11 6 0.19 -0.12 -0.01 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 -0.10 -0.15 0.02 0.00 -0.09 0.00 0.00 0.07 0.00 13 1 -0.03 -0.19 0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 14 1 -0.02 -0.13 0.00 -0.04 0.46 0.00 0.04 -0.47 -0.01 15 1 0.10 0.05 0.00 0.48 0.18 -0.03 -0.49 -0.18 0.03 16 1 -0.10 0.05 0.00 -0.49 0.18 -0.03 -0.49 0.17 -0.03 37 38 39 A A A Frequencies -- 2744.8574 2748.4548 2755.5022 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7501 4.7591 4.8017 IR Inten -- 98.0411 38.5999 97.8729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 0.02 0.32 -0.16 0.01 0.49 -0.25 0.02 9 1 0.01 0.54 -0.03 0.01 0.60 -0.03 -0.01 -0.44 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 -0.03 0.01 -0.60 0.03 0.01 -0.44 0.02 13 1 -0.39 -0.20 0.02 0.32 0.16 -0.01 -0.49 -0.25 0.02 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.3533 2781.9970 2789.0233 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8635 4.8079 4.8329 IR Inten -- 190.2540 239.0504 116.4537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 8 1 0.54 -0.27 0.02 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.02 0.00 0.02 0.00 0.00 0.06 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 -0.02 0.00 0.02 0.00 0.00 -0.06 0.00 13 1 0.54 0.27 -0.02 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 15 1 0.07 0.03 0.00 -0.43 -0.19 0.03 0.42 0.18 -0.03 16 1 0.07 -0.03 0.00 0.43 -0.19 0.03 0.42 -0.18 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.46209 765.994991324.89266 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00041 Z 0.00000 0.00041 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15426 0.11307 0.06537 Rotational constants (GHZ): 3.21436 2.35607 1.36218 Zero-point vibrational energy 325856.3 (Joules/Mol) 77.88151 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.69 279.68 483.80 556.26 585.60 (Kelvin) 605.03 686.40 795.89 829.66 857.15 1018.04 1158.13 1177.33 1204.11 1288.95 1370.11 1372.45 1379.90 1415.49 1480.75 1491.72 1581.09 1673.89 1718.42 1823.57 1891.71 1914.42 1948.74 1982.40 2035.07 2468.61 2516.24 2517.06 2540.95 3923.64 3924.03 3949.23 3954.41 3964.55 3977.28 4002.67 4012.78 Zero-point correction= 0.124112 (Hartree/Particle) Thermal correction to Energy= 0.131220 Thermal correction to Enthalpy= 0.132164 Thermal correction to Gibbs Free Energy= 0.091818 Sum of electronic and zero-point Energies= 0.211404 Sum of electronic and thermal Energies= 0.218512 Sum of electronic and thermal Enthalpies= 0.219456 Sum of electronic and thermal Free Energies= 0.179110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.342 27.504 84.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.542 17.244 Vibration 1 0.593 1.986 6.860 Vibration 2 0.635 1.848 2.186 Vibration 3 0.717 1.603 1.230 Vibration 4 0.755 1.499 1.013 Vibration 5 0.772 1.455 0.937 Vibration 6 0.783 1.426 0.890 Vibration 7 0.834 1.301 0.718 Vibration 8 0.909 1.133 0.538 Vibration 9 0.933 1.082 0.492 Vibration 10 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.584519D-42 -42.233201 -97.245540 Total V=0 0.714952D+15 14.854277 34.203236 Vib (Bot) 0.518432D-55 -55.285309 -127.299127 Vib (Bot) 1 0.116039D+02 1.064603 2.451339 Vib (Bot) 2 0.102795D+01 0.011973 0.027569 Vib (Bot) 3 0.553510D+00 -0.256875 -0.591476 Vib (Bot) 4 0.465479D+00 -0.332100 -0.764688 Vib (Bot) 5 0.435652D+00 -0.360860 -0.830911 Vib (Bot) 6 0.417392D+00 -0.379456 -0.873729 Vib (Bot) 7 0.351448D+00 -0.454139 -1.045693 Vib (Bot) 8 0.282833D+00 -0.548470 -1.262899 Vib (Bot) 9 0.265143D+00 -0.576519 -1.327485 Vib (Bot) 10 0.251736D+00 -0.599055 -1.379375 Vib (V=0) 0.634117D+02 1.802170 4.149649 Vib (V=0) 1 0.121146D+02 1.083311 2.494415 Vib (V=0) 2 0.164310D+01 0.215665 0.496587 Vib (V=0) 3 0.124590D+01 0.095485 0.219862 Vib (V=0) 4 0.118313D+01 0.073034 0.168166 Vib (V=0) 5 0.116317D+01 0.065643 0.151148 Vib (V=0) 6 0.115132D+01 0.061196 0.140908 Vib (V=0) 7 0.111116D+01 0.045776 0.105404 Vib (V=0) 8 0.107445D+01 0.031187 0.071810 Vib (V=0) 9 0.106595D+01 0.027737 0.063868 Vib (V=0) 10 0.105980D+01 0.025222 0.058076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270215D+06 5.431710 12.506974 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023239 -0.000071115 -0.000016640 2 6 0.000023043 -0.000018895 -0.000003406 3 6 0.000051850 0.000049978 -0.000014173 4 6 0.000053413 -0.000050826 0.000014424 5 6 0.000023076 0.000018951 0.000003245 6 6 -0.000023000 0.000071088 0.000016719 7 1 0.000005384 -0.000017858 -0.000002990 8 1 -0.000019771 -0.000014848 -0.000001334 9 1 0.000005627 0.000053810 0.000014973 10 6 -0.000076781 0.000073237 0.000003213 11 6 -0.000077642 -0.000072448 -0.000003122 12 1 0.000005568 -0.000053990 -0.000014950 13 1 -0.000019904 0.000014797 0.000001288 14 1 0.000005040 0.000018079 0.000002887 15 1 0.000033405 0.000021050 0.000005508 16 1 0.000033930 -0.000021010 -0.000005642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077642 RMS 0.000034943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097652 RMS 0.000024813 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 --- 0.00016 0.00751 0.00977 0.01697 0.01842 Eigenvalues --- 0.02031 0.02117 0.02313 0.02337 0.02896 Eigenvalues --- 0.03046 0.04437 0.04448 0.08566 0.08597 Eigenvalues --- 0.10409 0.10609 0.10763 0.10932 0.11200 Eigenvalues --- 0.11212 0.14611 0.14722 0.15319 0.16522 Eigenvalues --- 0.18437 0.26229 0.26373 0.26901 0.26946 Eigenvalues --- 0.27518 0.27964 0.28030 0.28094 0.37823 Eigenvalues --- 0.38700 0.39863 0.42540 0.66311 0.71779 Eigenvalues --- 0.75055 0.76629 Angle between quadratic step and forces= 84.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02862077 RMS(Int)= 0.00018709 Iteration 2 RMS(Cart)= 0.00032348 RMS(Int)= 0.00004287 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00005 0.00000 -0.00006 -0.00004 2.54501 R2 2.75576 0.00006 0.00000 -0.00011 -0.00006 2.75570 R3 2.05733 -0.00001 0.00000 -0.00002 -0.00002 2.05731 R4 2.78451 -0.00002 0.00000 -0.00013 -0.00015 2.78436 R5 2.05992 -0.00005 0.00000 -0.00009 -0.00009 2.05983 R6 2.81106 -0.00010 0.00000 -0.00018 -0.00022 2.81084 R7 2.53872 0.00001 0.00000 0.00024 0.00024 2.53896 R8 2.78451 -0.00002 0.00000 -0.00013 -0.00015 2.78436 R9 2.53872 0.00001 0.00000 0.00024 0.00024 2.53896 R10 2.54505 -0.00005 0.00000 -0.00006 -0.00004 2.54501 R11 2.05992 -0.00005 0.00000 -0.00009 -0.00009 2.05983 R12 2.05733 -0.00001 0.00000 -0.00002 -0.00002 2.05731 R13 2.03989 0.00002 0.00000 0.00008 0.00008 2.03997 R14 2.04092 -0.00004 0.00000 -0.00012 -0.00012 2.04080 R15 2.03989 0.00002 0.00000 0.00008 0.00008 2.03997 R16 2.04092 -0.00004 0.00000 -0.00012 -0.00012 2.04080 A1 2.10616 -0.00001 0.00000 0.00004 0.00001 2.10617 A2 2.12970 -0.00002 0.00000 -0.00025 -0.00023 2.12947 A3 2.04732 0.00003 0.00000 0.00020 0.00022 2.04754 A4 2.13128 0.00000 0.00000 0.00069 0.00058 2.13186 A5 2.12114 0.00000 0.00000 -0.00049 -0.00044 2.12070 A6 2.03075 0.00001 0.00000 -0.00018 -0.00013 2.03062 A7 2.04354 0.00002 0.00000 0.00094 0.00077 2.04431 A8 2.09716 0.00004 0.00000 -0.00075 -0.00066 2.09650 A9 2.14246 -0.00006 0.00000 -0.00017 -0.00009 2.14237 A10 2.04354 0.00002 0.00000 0.00094 0.00077 2.04431 A11 2.14246 -0.00006 0.00000 -0.00017 -0.00009 2.14237 A12 2.09716 0.00004 0.00000 -0.00075 -0.00066 2.09650 A13 2.13128 0.00000 0.00000 0.00069 0.00058 2.13186 A14 2.03075 0.00001 0.00000 -0.00018 -0.00013 2.03062 A15 2.12114 0.00000 0.00000 -0.00049 -0.00044 2.12070 A16 2.10616 -0.00001 0.00000 0.00004 0.00001 2.10617 A17 2.04732 0.00003 0.00000 0.00021 0.00022 2.04754 A18 2.12970 -0.00002 0.00000 -0.00025 -0.00023 2.12947 A19 2.15353 -0.00001 0.00000 -0.00013 -0.00013 2.15340 A20 2.15848 0.00001 0.00000 0.00019 0.00019 2.15867 A21 1.97118 0.00000 0.00000 -0.00007 -0.00007 1.97111 A22 2.15353 -0.00001 0.00000 -0.00012 -0.00012 2.15340 A23 2.15848 0.00001 0.00000 0.00019 0.00019 2.15867 A24 1.97118 0.00000 0.00000 -0.00007 -0.00007 1.97111 D1 -0.00550 0.00000 0.00000 0.00218 0.00217 -0.00333 D2 -3.14044 0.00001 0.00000 -0.00021 -0.00021 -3.14065 D3 3.13542 0.00000 0.00000 0.00237 0.00237 3.13779 D4 0.00048 0.00000 0.00000 -0.00001 -0.00001 0.00046 D5 -0.03090 0.00000 0.00000 0.01160 0.01160 -0.01930 D6 3.11133 0.00000 0.00000 0.01142 0.01142 3.12274 D7 3.11133 0.00000 0.00000 0.01141 0.01141 3.12274 D8 -0.02962 0.00000 0.00000 0.01123 0.01123 -0.01839 D9 0.07333 -0.00001 0.00000 -0.02782 -0.02783 0.04551 D10 -3.05976 0.00000 0.00000 -0.03102 -0.03102 -3.09078 D11 -3.07459 -0.00001 0.00000 -0.02556 -0.02556 -3.10015 D12 0.07551 -0.00001 0.00000 -0.02876 -0.02876 0.04675 D13 -0.10347 0.00001 0.00000 0.03923 0.03923 -0.06424 D14 3.02938 0.00001 0.00000 0.04251 0.04251 3.07189 D15 3.02938 0.00001 0.00000 0.04251 0.04251 3.07189 D16 -0.12095 0.00001 0.00000 0.04579 0.04579 -0.07516 D17 -0.00955 0.00000 0.00000 0.00352 0.00352 -0.00603 D18 3.12907 0.00000 0.00000 0.00473 0.00473 3.13380 D19 3.14104 0.00000 0.00000 0.00013 0.00014 3.14118 D20 -0.00353 0.00000 0.00000 0.00134 0.00135 -0.00218 D21 0.07333 -0.00001 0.00000 -0.02782 -0.02783 0.04551 D22 -3.07459 -0.00001 0.00000 -0.02556 -0.02556 -3.10015 D23 -3.05976 0.00000 0.00000 -0.03102 -0.03102 -3.09078 D24 0.07550 -0.00001 0.00000 -0.02875 -0.02875 0.04675 D25 3.14104 0.00000 0.00000 0.00014 0.00014 3.14118 D26 -0.00353 0.00000 0.00000 0.00134 0.00135 -0.00218 D27 -0.00955 0.00000 0.00000 0.00352 0.00352 -0.00603 D28 3.12907 0.00000 0.00000 0.00473 0.00473 3.13380 D29 -0.00550 0.00000 0.00000 0.00218 0.00217 -0.00333 D30 3.13542 0.00000 0.00000 0.00237 0.00237 3.13779 D31 -3.14044 0.00001 0.00000 -0.00021 -0.00021 -3.14065 D32 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.099616 0.001800 NO RMS Displacement 0.028621 0.001200 NO Predicted change in Energy=-1.190929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RPM6|ZDO|C8H8|HJT14|11-Dec-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||optimi sation of sem optimised xylylene using sem (breaksym)||0,1|C,1.8473186 852,-0.7279908237,-0.0398050019|C,0.6891383627,-1.4150544777,-0.059440 8858|C,-0.6210198904,-0.7437820574,0.0044196508|C,-0.6210705567,0.7437 419564,-0.0044117707|C,0.6890423444,1.4151039225,0.0594442292|C,1.8472 69228,0.7281191154,0.0398046789|H,-1.7606832047,-2.5496144493,0.083658 7265|H,2.8146355791,-1.2258061535,-0.0813745885|H,0.6728694817,-2.5034 395602,-0.1176247195|C,-1.7487607963,-1.4702380759,0.077021424|C,-1.74 8859656,1.4701215393,-0.0770056819|H,0.6727001196,2.503488279,0.117627 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 11 12:42:11 2016.