Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2732. 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 07-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\Xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.84902 -0.72909 -0.00004 C 0.69074 -1.4162 -0.00006 C -0.62032 -0.74375 0. C -0.62038 0.74371 -0.00001 C 0.69064 1.41624 0.00006 C 1.84897 0.7292 0.00004 H -1.76266 -2.55004 0.0001 H 2.81641 -1.22845 -0.00007 H 0.67474 -2.50618 -0.00012 C -1.75056 -1.47059 0.00007 C -1.7507 1.47049 -0.00008 H 0.67458 2.50622 0.00011 H 2.81633 1.22862 0.00008 H -1.76289 2.54995 -0.00006 H -2.74055 1.03848 -0.00012 H -2.74043 -1.03864 0.00015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.4583 estimate D2E/DX2 ! ! R3 R(1,8) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,10) 1.3438 estimate D2E/DX2 ! ! R8 R(4,5) 1.4735 estimate D2E/DX2 ! ! R9 R(4,11) 1.3438 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0901 estimate D2E/DX2 ! ! R12 R(6,13) 1.0887 estimate D2E/DX2 ! ! R13 R(7,10) 1.0795 estimate D2E/DX2 ! ! R14 R(10,16) 1.08 estimate D2E/DX2 ! ! R15 R(11,14) 1.0795 estimate D2E/DX2 ! ! R16 R(11,15) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6753 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0201 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3046 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1692 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5182 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3125 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1559 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1022 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7419 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1546 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7427 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1027 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1695 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3125 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.518 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6755 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3044 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0202 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.3868 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.6809 estimate D2E/DX2 ! ! A21 A(7,10,16) 112.9322 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.3872 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.6814 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.9314 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9997 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0017 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9984 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9983 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0016 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0041 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9951 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9962 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0046 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0057 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9942 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9935 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0067 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 0.0005 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.9977 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -179.9987 estimate D2E/DX2 ! ! D20 D(4,3,10,16) -0.0015 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9963 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.9959 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0039 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 179.9987 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 0.0008 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -0.0015 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -179.9993 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0002 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.9996 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -180.0 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0001 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 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740549 1.038482 -0.000116 16 1 0 -2.740428 -1.038643 0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469377 1.473445 0.000000 4 C 2.875245 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526694 1.473455 0.000000 6 C 1.458284 2.438080 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088671 2.133944 3.470732 3.962434 3.393117 9 H 2.130021 1.090094 2.187074 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780686 2.486090 1.343815 2.441947 12 H 3.441874 3.922450 3.498437 2.187084 1.090096 13 H 2.183647 3.393115 3.962423 3.470747 2.133949 14 H 4.878311 4.663753 3.486250 2.137247 2.702796 15 H 4.918172 4.218907 2.769793 2.140565 3.451924 16 H 4.599873 3.451874 2.140522 2.769729 4.218850 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765971 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637136 0.000000 11 C 3.675206 4.020550 5.304972 4.657963 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657925 13 H 1.088673 5.936791 2.457073 4.305246 5.304921 14 H 4.044829 5.099990 5.936852 5.613056 4.020555 15 H 4.599927 3.719378 6.001560 4.922274 2.697317 16 H 4.918112 1.800098 5.560074 3.717123 1.080010 11 12 13 14 15 11 C 0.000000 12 H 2.637178 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079527 2.437857 4.766038 0.000000 15 H 1.080013 3.717167 5.560129 1.800097 0.000000 16 H 2.697277 4.922224 6.001503 3.719350 2.077125 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 0.729087 -0.000035 2 6 0 -0.690736 1.416200 -0.000058 3 6 0 0.620316 0.743754 -0.000001 4 6 0 0.620377 -0.743710 -0.000010 5 6 0 -0.690643 -1.416239 0.000055 6 6 0 -1.848969 -0.729197 0.000041 7 1 0 1.762665 2.550042 0.000100 8 1 0 -2.816405 1.228451 -0.000072 9 1 0 -0.674735 2.506177 -0.000115 10 6 0 1.750557 1.470588 0.000072 11 6 0 1.750701 -1.470490 -0.000077 12 1 0 -0.674578 -2.506217 0.000111 13 1 0 -2.816328 -1.228622 0.000083 14 1 0 1.762887 -2.549948 -0.000063 15 1 0 2.740549 -1.038483 -0.000116 16 1 0 2.740428 1.038642 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178649 2.3554562 1.3599683 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.494135285160 1.377773880566 -0.000066241650 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 -1.305301008622 2.676230485632 -0.000109705351 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 1.172227824310 1.405490940178 -0.000001990961 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 1.172342228194 -1.405408652384 -0.000018998497 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 -1.305126919630 -2.676303512527 0.000103833702 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 -3.494045430661 -1.377983503430 0.000077377536 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 3.330953748521 4.818881799329 0.000188871378 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 -5.322233377525 2.321435646619 -0.000136161517 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 -1.275064753413 4.735988497424 -0.000217419741 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 3.308074203298 2.779009373357 0.000135959046 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 3.308344604825 -2.778822582182 -0.000145610148 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 -1.274767216662 -4.736063432787 0.000209658365 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 -5.322089304753 -2.321759411933 0.000156746034 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 3.331374066272 -4.818702581257 -0.000119153982 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 5.178886490514 -1.962448243251 -0.000219309467 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 5.178659047715 1.962749150590 0.000289026863 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 186.6613598381 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=898255. 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) = 0.872906664878E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 1 1 C 1S 0.33443 0.36948 0.17362 0.28913 0.28441 2 1PX 0.11563 0.02831 0.08442 0.07216 -0.19075 3 1PY -0.04674 -0.06064 0.11965 0.18976 -0.12392 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.35023 0.13698 0.37825 0.28280 -0.21154 6 1PX 0.00339 -0.17982 0.03902 -0.19295 -0.15747 7 1PY -0.11793 -0.05530 -0.00094 -0.01406 0.01197 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39190 -0.30107 0.30415 -0.14483 -0.16607 10 1PX -0.05127 -0.18264 -0.00290 -0.16517 0.24531 11 1PY -0.04422 0.01644 0.20403 -0.09612 0.06972 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 13 4 C 1S 0.39186 -0.30091 -0.30435 0.14488 -0.16607 14 1PX -0.05128 -0.18262 0.00280 0.16518 0.24532 15 1PY 0.04425 -0.01656 0.20400 -0.09611 -0.06971 16 1PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 17 5 C 1S 0.35020 0.13714 -0.37822 -0.28280 -0.21155 18 1PX 0.00337 -0.17979 -0.03911 0.19297 -0.15746 19 1PY 0.11793 0.05529 -0.00093 -0.01405 -0.01198 20 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 21 6 C 1S 0.33441 0.36954 -0.17348 -0.28916 0.28441 22 1PX 0.11562 0.02834 -0.08443 -0.07217 -0.19076 23 1PY 0.04676 0.06060 0.11967 0.18975 0.12391 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 7 H 1S 0.06306 -0.11405 0.13952 -0.15529 0.14325 26 8 H 1S 0.09877 0.14312 0.06990 0.14219 0.19346 27 9 H 1S 0.10975 0.03173 0.17489 0.11631 -0.08733 28 10 C 1S 0.18939 -0.33471 0.30673 -0.34895 0.29560 29 1PX -0.08804 0.06602 -0.11068 0.03695 0.10972 30 1PY -0.06199 0.08586 -0.00849 0.00929 0.00961 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 11 C 1S 0.18934 -0.33453 -0.30691 0.34899 0.29562 33 1PX -0.08803 0.06596 0.11072 -0.03696 0.10972 34 1PY 0.06198 -0.08584 -0.00853 0.00930 -0.00960 35 1PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 36 12 H 1S 0.10973 0.03180 -0.17489 -0.11631 -0.08733 37 13 H 1S 0.09877 0.14315 -0.06984 -0.14220 0.19346 38 14 H 1S 0.06304 -0.11398 -0.13958 0.15530 0.14326 39 15 H 1S 0.06823 -0.14964 -0.09082 0.13848 0.19992 40 16 H 1S 0.06824 -0.14970 0.09073 -0.13846 0.19992 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 1 1 C 1S -0.09112 -0.23907 -0.02956 -0.02949 0.18597 2 1PX 0.10726 0.08585 0.35396 0.11209 -0.14409 3 1PY 0.20435 -0.14438 -0.13933 0.30664 0.08097 4 1PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 5 2 C 1S 0.27468 0.14273 -0.00849 0.07181 -0.17402 6 1PX -0.03762 0.28510 -0.06693 -0.28397 -0.02420 7 1PY 0.20847 0.01818 -0.28318 0.09962 -0.21991 8 1PZ -0.00001 0.00000 0.00001 -0.00002 0.00002 9 3 C 1S -0.22577 0.19669 -0.09983 -0.02528 0.21260 10 1PX -0.03486 -0.16369 -0.13642 0.17025 0.14840 11 1PY 0.30888 0.11169 -0.08536 -0.25891 0.08059 12 1PZ 0.00000 -0.00002 0.00000 0.00000 0.00002 13 4 C 1S -0.22578 -0.19668 -0.09984 -0.02530 -0.21261 14 1PX -0.03482 0.16368 -0.13643 0.17023 -0.14841 15 1PY -0.30888 0.11171 0.08535 0.25893 0.08056 16 1PZ 0.00000 -0.00002 0.00000 0.00000 0.00002 17 5 C 1S 0.27467 -0.14275 -0.00849 0.07180 0.17402 18 1PX -0.03762 -0.28510 -0.06695 -0.28397 0.02422 19 1PY -0.20847 0.01818 0.28318 -0.09964 -0.21990 20 1PZ 0.00001 0.00000 -0.00001 0.00002 0.00002 21 6 C 1S -0.09110 0.23907 -0.02956 -0.02949 -0.18597 22 1PX 0.10727 -0.08585 0.35395 0.11211 0.14409 23 1PY -0.20435 -0.14436 0.13936 -0.30663 0.08099 24 1PZ 0.00001 0.00001 -0.00001 0.00002 0.00000 25 7 H 1S 0.18709 -0.16680 0.10390 -0.19958 -0.19281 26 8 H 1S -0.04318 -0.19638 -0.26435 0.01040 0.20805 27 9 H 1S 0.25022 0.07874 -0.18662 0.09026 -0.24459 28 10 C 1S 0.17157 -0.25639 0.08901 -0.03326 -0.03287 29 1PX 0.05838 -0.21601 0.26031 0.18539 -0.26365 30 1PY 0.17949 -0.06772 0.09418 -0.29052 -0.24921 31 1PZ 0.00001 -0.00002 0.00002 0.00000 -0.00002 32 11 C 1S 0.17159 0.25639 0.08900 -0.03326 0.03287 33 1PX 0.05840 0.21601 0.26030 0.18538 0.26366 34 1PY -0.17948 -0.06771 -0.09415 0.29049 -0.24921 35 1PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 36 12 H 1S 0.25022 -0.07876 -0.18662 0.09027 0.24458 37 13 H 1S -0.04317 0.19638 -0.26435 0.01040 -0.20805 38 14 H 1S 0.18709 0.16680 0.10389 -0.19955 0.19282 39 15 H 1S 0.07731 0.21242 0.18376 0.17946 0.11031 40 16 H 1S 0.07730 -0.21243 0.18377 0.17946 -0.11032 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 1 1 C 1S -0.02972 -0.05118 0.06318 0.00000 -0.01588 2 1PX -0.30951 -0.28022 -0.13691 -0.00001 0.01283 3 1PY 0.02601 0.07371 0.01603 0.00002 0.39482 4 1PZ -0.00002 -0.00001 -0.00005 0.35655 -0.00002 5 2 C 1S -0.06601 0.02593 -0.07042 -0.00001 -0.07021 6 1PX 0.03310 0.20801 0.10468 -0.00001 -0.19894 7 1PY 0.45472 0.05474 -0.10585 0.00003 -0.16495 8 1PZ -0.00003 0.00000 -0.00004 0.36474 0.00000 9 3 C 1S -0.04428 0.05550 -0.00966 -0.00001 0.06542 10 1PX 0.17394 -0.31506 -0.15125 -0.00002 0.01670 11 1PY 0.01938 -0.23687 0.04272 0.00000 -0.17661 12 1PZ -0.00001 -0.00001 -0.00008 0.41185 0.00000 13 4 C 1S 0.04428 0.05549 0.00967 0.00001 0.06542 14 1PX -0.17397 -0.31506 0.15127 0.00003 0.01670 15 1PY 0.01939 0.23685 0.04272 0.00000 0.17661 16 1PZ 0.00000 0.00002 -0.00008 0.41182 -0.00001 17 5 C 1S 0.06601 0.02592 0.07042 0.00001 -0.07021 18 1PX -0.03312 0.20801 -0.10468 0.00001 -0.19896 19 1PY 0.45472 -0.05477 -0.10586 0.00003 0.16493 20 1PZ -0.00003 0.00001 -0.00004 0.36472 -0.00001 21 6 C 1S 0.02971 -0.05118 -0.06317 0.00000 -0.01588 22 1PX 0.30949 -0.28023 0.13692 0.00002 0.01286 23 1PY 0.02602 -0.07373 0.01604 0.00002 -0.39482 24 1PZ -0.00002 0.00001 -0.00005 0.35654 0.00002 25 7 H 1S -0.02578 0.08286 0.30747 0.00005 0.23315 26 8 H 1S 0.19286 0.18430 0.13420 0.00000 0.12225 27 9 H 1S 0.29600 0.06040 -0.10479 0.00000 -0.16430 28 10 C 1S -0.02315 -0.02345 -0.03966 -0.00001 0.02879 29 1PX -0.14699 0.33703 -0.17539 -0.00007 -0.13736 30 1PY -0.02922 0.12017 0.45639 0.00007 0.29360 31 1PZ -0.00002 0.00003 -0.00005 0.26504 0.00000 32 11 C 1S 0.02314 -0.02346 0.03966 0.00001 0.02879 33 1PX 0.14702 0.33705 0.17535 0.00005 -0.13734 34 1PY -0.02923 -0.12012 0.45645 0.00008 -0.29359 35 1PZ -0.00002 -0.00001 -0.00005 0.26500 0.00000 36 12 H 1S -0.29600 0.06043 0.10479 -0.00001 -0.16429 37 13 H 1S -0.19284 0.18431 -0.13420 -0.00001 0.12225 38 14 H 1S 0.02579 0.08284 -0.30750 -0.00005 0.23313 39 15 H 1S 0.09673 0.18702 0.24679 0.00005 -0.18452 40 16 H 1S -0.09672 0.18702 -0.24678 -0.00006 -0.18453 16 17 18 19 20 O O O O O Eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 1 1 C 1S 0.02580 0.01982 0.00000 0.00000 0.00000 2 1PX -0.29229 0.06097 0.00000 0.00000 0.00000 3 1PY -0.00811 -0.28102 0.00003 -0.00001 0.00002 4 1PZ 0.00003 -0.00001 0.44429 0.26217 0.32256 5 2 C 1S 0.02341 -0.02983 0.00000 0.00000 0.00000 6 1PX 0.34206 -0.11530 -0.00001 -0.00002 0.00000 7 1PY -0.05015 0.29133 0.00001 0.00005 0.00001 8 1PZ 0.00003 -0.00005 0.22485 0.43065 0.36622 9 3 C 1S 0.06394 0.02311 0.00000 0.00000 0.00000 10 1PX -0.29210 0.12200 0.00002 0.00000 0.00001 11 1PY 0.01286 -0.37173 0.00000 -0.00004 0.00000 12 1PZ 0.00001 -0.00003 -0.36086 0.34904 -0.23247 13 4 C 1S -0.06393 0.02311 0.00000 0.00000 0.00000 14 1PX 0.29209 0.12198 -0.00003 -0.00001 0.00001 15 1PY 0.01288 0.37174 0.00000 0.00004 0.00000 16 1PZ 0.00000 0.00003 -0.35977 -0.35017 0.23250 17 5 C 1S -0.02341 -0.02983 0.00000 0.00000 0.00000 18 1PX -0.34205 -0.11529 0.00001 -0.00002 -0.00001 19 1PY -0.05017 -0.29134 0.00001 -0.00005 -0.00001 20 1PZ 0.00004 0.00006 0.22614 -0.42998 -0.36622 21 6 C 1S -0.02580 0.01982 0.00000 0.00000 0.00000 22 1PX 0.29229 0.06095 0.00000 0.00000 0.00000 23 1PY -0.00808 0.28103 0.00002 0.00001 -0.00002 24 1PZ 0.00002 0.00001 0.44508 -0.26083 -0.32257 25 7 H 1S -0.07532 0.16732 -0.00001 0.00001 0.00000 26 8 H 1S 0.23249 -0.14932 0.00000 -0.00001 0.00000 27 9 H 1S -0.02514 0.24156 0.00000 0.00003 0.00000 28 10 C 1S -0.03691 -0.02485 0.00001 -0.00001 0.00000 29 1PX 0.30509 -0.02250 0.00003 -0.00002 0.00004 30 1PY -0.06927 0.20287 0.00000 0.00001 0.00001 31 1PZ 0.00004 -0.00003 -0.34923 0.35191 -0.45583 32 11 C 1S 0.03691 -0.02485 0.00000 0.00000 -0.00001 33 1PX -0.30509 -0.02248 -0.00002 -0.00001 0.00003 34 1PY -0.06928 -0.20286 -0.00001 -0.00001 0.00000 35 1PZ 0.00003 0.00003 -0.34813 -0.35299 0.45585 36 12 H 1S 0.02515 0.24157 0.00000 0.00002 0.00000 37 13 H 1S -0.23249 -0.14933 0.00000 -0.00001 0.00000 38 14 H 1S 0.07532 0.16731 0.00001 0.00001 0.00000 39 15 H 1S -0.21119 -0.11545 0.00000 0.00000 0.00000 40 16 H 1S 0.21119 -0.11546 0.00000 -0.00001 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.08051 2 1PX 0.00000 0.00001 0.00000 -0.00001 0.02039 3 1PY 0.00002 -0.00001 -0.00003 0.00001 0.29242 4 1PZ 0.33198 -0.25669 -0.46367 0.33407 -0.00001 5 2 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.06736 6 1PX 0.00000 -0.00001 -0.00001 -0.00001 -0.08157 7 1PY -0.00002 0.00003 0.00002 -0.00002 0.18353 8 1PZ -0.36663 0.42728 0.24651 -0.34508 -0.00002 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11628 10 1PX 0.00001 0.00002 -0.00002 -0.00004 -0.11692 11 1PY 0.00000 0.00001 0.00000 0.00000 0.49685 12 1PZ -0.24656 -0.37237 0.35654 0.44466 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.11623 14 1PX -0.00001 -0.00002 -0.00002 -0.00004 0.11703 15 1PY 0.00000 0.00001 0.00000 0.00000 0.49690 16 1PZ -0.24659 -0.37533 -0.35343 -0.44464 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 -0.00001 0.06743 18 1PX 0.00000 0.00002 -0.00001 -0.00001 0.08170 19 1PY -0.00002 0.00003 -0.00002 0.00002 0.18359 20 1PZ -0.36663 0.42524 -0.25003 0.34506 -0.00002 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.08051 22 1PX 0.00000 -0.00001 0.00001 -0.00001 -0.02037 23 1PY 0.00002 -0.00001 0.00003 -0.00001 0.29241 24 1PZ 0.33199 -0.25286 0.46577 -0.33406 -0.00001 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.15340 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07621 27 9 H 1S 0.00000 0.00000 0.00001 0.00001 -0.19890 28 10 C 1S 0.00000 0.00000 0.00000 0.00001 -0.01479 29 1PX -0.00004 -0.00003 0.00002 0.00001 0.01455 30 1PY -0.00001 0.00000 0.00000 0.00000 0.10418 31 1PZ 0.44109 0.33578 -0.31184 -0.26762 0.00000 32 11 C 1S -0.00001 0.00000 0.00000 0.00001 0.01477 33 1PX 0.00003 0.00002 0.00001 0.00000 -0.01451 34 1PY 0.00000 0.00000 0.00000 0.00001 0.10417 35 1PZ 0.44111 0.33836 0.30903 0.26760 0.00000 36 12 H 1S 0.00000 0.00000 0.00001 0.00001 0.19890 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.07627 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.15341 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09181 40 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.09177 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 1 1 C 1S -0.00994 0.18141 -0.15373 0.17710 -0.34017 2 1PX 0.12784 0.03524 0.12006 0.35658 -0.15493 3 1PY 0.01616 -0.36577 0.37400 0.11167 -0.03256 4 1PZ 0.00001 0.00002 -0.00002 0.00000 0.00000 5 2 C 1S 0.17192 0.11825 0.15509 -0.27653 0.21017 6 1PX 0.39282 0.16387 0.36036 0.15744 -0.21184 7 1PY -0.15129 -0.12332 -0.02879 0.28528 -0.10586 8 1PZ 0.00000 0.00001 0.00001 -0.00002 0.00000 9 3 C 1S -0.15668 -0.38201 -0.19720 0.19170 -0.22489 10 1PX 0.40174 0.17051 0.25982 0.01557 -0.23261 11 1PY -0.11708 0.27534 -0.14142 0.12359 -0.07165 12 1PZ 0.00004 0.00000 0.00001 0.00001 -0.00001 13 4 C 1S -0.15669 0.38205 0.19723 0.19177 0.22561 14 1PX 0.40168 -0.17054 -0.25980 0.01573 0.23341 15 1PY 0.11695 0.27530 -0.14146 -0.12364 -0.07213 16 1PZ -0.00004 0.00001 0.00001 -0.00001 -0.00001 17 5 C 1S 0.17189 -0.11827 -0.15511 -0.27658 -0.20936 18 1PX 0.39277 -0.16389 -0.36035 0.15756 0.21158 19 1PY 0.15124 -0.12336 -0.02883 -0.28529 -0.10610 20 1PZ -0.00001 0.00001 0.00001 0.00002 0.00000 21 6 C 1S -0.00999 -0.18139 0.15375 0.17720 0.34058 22 1PX 0.12785 -0.03522 -0.12007 0.35666 0.15382 23 1PY -0.01628 -0.36577 0.37398 -0.11165 -0.03276 24 1PZ -0.00001 0.00002 -0.00002 -0.00001 0.00000 25 7 H 1S 0.05632 -0.11051 0.04006 -0.09039 0.00838 26 8 H 1S 0.16747 0.07632 0.07833 0.12933 0.15704 27 9 H 1S 0.00577 0.03567 -0.13234 -0.06913 -0.06693 28 10 C 1S -0.05396 0.06421 0.03845 -0.12490 0.16848 29 1PX 0.15190 -0.03542 0.01806 0.07781 -0.26099 30 1PY 0.01327 0.01923 -0.05307 0.17362 -0.14070 31 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 32 11 C 1S -0.05397 -0.06423 -0.03847 -0.12497 -0.16892 33 1PX 0.15191 0.03544 -0.01803 0.07795 0.26202 34 1PY -0.01330 0.01921 -0.05309 -0.17368 -0.14123 35 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 12 H 1S 0.00569 -0.03568 0.13234 -0.06912 0.06607 37 13 H 1S 0.16744 -0.07634 -0.07833 0.12931 -0.15840 38 14 H 1S 0.05627 0.11050 -0.04006 -0.09039 -0.00853 39 15 H 1S -0.13981 0.01102 0.10519 0.11182 -0.05411 40 16 H 1S -0.13985 -0.01100 -0.10518 0.11185 0.05377 31 32 33 34 35 V V V V V Eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 1 1 C 1S -0.12862 0.30609 -0.08764 -0.07237 0.08879 2 1PX 0.24533 -0.04427 -0.07073 -0.02748 -0.25917 3 1PY -0.06847 0.11304 -0.03327 -0.06919 -0.10086 4 1PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 5 2 C 1S -0.18062 -0.12932 -0.09896 0.24173 0.24873 6 1PX 0.04124 0.18387 -0.09767 0.03292 -0.07242 7 1PY -0.10540 0.07631 -0.31548 0.10445 0.15830 8 1PZ 0.00001 0.00000 0.00001 0.00000 -0.00001 9 3 C 1S -0.19121 -0.19714 0.12499 -0.12186 0.00928 10 1PX -0.19764 -0.23356 0.15784 0.05913 0.04664 11 1PY -0.12614 -0.12590 0.10028 -0.13749 0.04812 12 1PZ -0.00002 -0.00001 0.00001 0.00000 0.00000 13 4 C 1S -0.19032 0.19721 0.12482 -0.12181 -0.00926 14 1PX -0.19681 0.23364 0.15770 0.05916 -0.04668 15 1PY 0.12589 -0.12596 -0.10018 0.13749 0.04810 16 1PZ 0.00002 -0.00001 -0.00001 0.00000 0.00000 17 5 C 1S -0.18150 0.12924 -0.09901 0.24169 -0.24876 18 1PX 0.04208 -0.18398 -0.09759 0.03292 0.07241 19 1PY 0.10497 0.07655 0.31546 -0.10442 0.15829 20 1PZ -0.00001 0.00000 -0.00001 0.00000 -0.00001 21 6 C 1S -0.12723 -0.30621 -0.08751 -0.07240 -0.08878 22 1PX 0.24593 0.04424 -0.07076 -0.02744 0.25919 23 1PY 0.06833 0.11310 0.03320 0.06918 -0.10085 24 1PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 25 7 H 1S 0.05235 0.06911 -0.24764 -0.19833 0.21158 26 8 H 1S 0.33625 -0.30938 0.01535 0.05920 -0.21655 27 9 H 1S 0.24027 0.02397 0.35762 -0.26361 -0.31105 28 10 C 1S 0.10866 0.09437 -0.08074 -0.02368 -0.01522 29 1PX -0.26057 -0.27718 0.04036 -0.30853 0.18243 30 1PY -0.15037 -0.15865 0.31103 0.23119 -0.19535 31 1PZ -0.00002 -0.00002 0.00001 -0.00002 0.00001 32 11 C 1S 0.10803 -0.09447 -0.08068 -0.02369 0.01528 33 1PX -0.25959 0.27721 0.04015 -0.30850 -0.18234 34 1PY 0.14982 -0.15873 -0.31094 -0.23131 -0.19531 35 1PZ 0.00001 -0.00002 0.00000 0.00002 0.00001 36 12 H 1S 0.24055 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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 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 16 17 18 19 20 16 1PZ 0.95141 17 5 C 1S 0.00000 1.11381 18 1PX 0.00000 0.00000 0.97899 19 1PY 0.00000 0.00000 0.00000 1.07029 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00633 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 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 1.04552 23 1PY 0.00000 0.00000 0.99086 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84361 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 0.85387 27 9 H 1S 0.00000 0.84925 28 10 C 1S 0.00000 0.00000 1.12377 29 1PX 0.00000 0.00000 0.00000 1.07578 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11878 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 1.04765 32 11 C 1S 0.00000 1.12378 33 1PX 0.00000 0.00000 1.07577 34 1PY 0.00000 0.00000 0.00000 1.11878 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04765 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 0.84925 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84361 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04553 3 1PY 0.99086 4 1PZ 0.99460 5 2 C 1S 1.11381 6 1PX 0.97899 7 1PY 1.07029 8 1PZ 1.00633 9 3 C 1S 1.08959 10 1PX 0.94792 11 1PY 0.94900 12 1PZ 0.95142 13 4 C 1S 1.08960 14 1PX 0.94792 15 1PY 0.94900 16 1PZ 0.95141 17 5 C 1S 1.11381 18 1PX 0.97899 19 1PY 1.07029 20 1PZ 1.00633 21 6 C 1S 1.10715 22 1PX 1.04552 23 1PY 0.99086 24 1PZ 0.99460 25 7 H 1S 0.84361 26 8 H 1S 0.85387 27 9 H 1S 0.84925 28 10 C 1S 1.12377 29 1PX 1.07578 30 1PY 1.11878 31 1PZ 1.04765 32 11 C 1S 1.12378 33 1PX 1.07577 34 1PY 1.11878 35 1PZ 1.04765 36 12 H 1S 0.84925 37 13 H 1S 0.85387 38 14 H 1S 0.84361 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 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 0.843610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365982 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 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 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.841804 0.000000 16 H 0.000000 0.000000 0.000000 0.841802 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062073 4 C 0.062075 5 C -0.169424 6 C -0.138132 7 H 0.156390 8 H 0.146131 9 H 0.150748 10 C -0.365986 11 C -0.365982 12 H 0.150748 13 H 0.146131 14 H 0.156388 15 H 0.158196 16 H 0.158198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018676 3 C 0.062073 4 C 0.062075 5 C -0.018676 6 C 0.008000 10 C -0.051398 11 C -0.051398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2464 Y= 0.0000 Z= 0.0001 Tot= 0.2464 N-N= 1.866613598381D+02 E-N=-3.231213506274D+02 KE=-2.480763596451D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086261 -1.081268 2 O -1.009341 -1.000069 3 O -0.986821 -0.982628 4 O -0.899489 -0.888533 5 O -0.832930 -0.832217 6 O -0.764100 -0.752309 7 O -0.716573 -0.712488 8 O -0.625619 -0.604285 9 O -0.602149 -0.556546 10 O -0.589316 -0.589819 11 O -0.524615 -0.505943 12 O -0.520460 -0.476472 13 O -0.503313 -0.506223 14 O -0.489456 -0.472664 15 O -0.483812 -0.468035 16 O -0.445094 -0.422634 17 O -0.423328 -0.419212 18 O -0.396325 -0.399885 19 O -0.394889 -0.394996 20 O -0.315685 -0.337590 21 V -0.025031 -0.291023 22 V 0.041989 -0.252214 23 V 0.042277 -0.247891 24 V 0.098292 -0.215654 25 V 0.143742 -0.196661 26 V 0.146438 -0.192312 27 V 0.157593 -0.207733 28 V 0.171054 -0.177301 29 V 0.192481 -0.180370 30 V 0.200460 -0.188785 31 V 0.201343 -0.206619 32 V 0.214864 -0.188890 33 V 0.217900 -0.200757 34 V 0.220560 -0.217513 35 V 0.222257 -0.214280 36 V 0.225188 -0.215785 37 V 0.227155 -0.182065 38 V 0.230274 -0.198176 39 V 0.231192 -0.221401 40 V 0.242827 -0.220073 Total kinetic energy from orbitals=-2.480763596451D+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 -0.000032597 0.000050238 -0.000000056 2 6 -0.000051264 -0.000022558 -0.000000448 3 6 -0.000182285 -0.000079621 -0.000000347 4 6 -0.000212419 0.000111592 -0.000000313 5 6 -0.000059512 0.000021930 -0.000000177 6 6 -0.000033868 -0.000049181 -0.000000113 7 1 0.000014937 0.000025349 -0.000001139 8 1 -0.000008081 -0.000018757 0.000000051 9 1 0.000048046 0.000031743 0.000000032 10 6 0.000169638 0.000117870 0.000003158 11 6 0.000210784 -0.000142877 0.000002798 12 1 0.000047500 -0.000033157 -0.000000087 13 1 -0.000009354 0.000018617 0.000000083 14 1 0.000017930 -0.000030245 -0.000001043 15 1 0.000042773 0.000004228 -0.000001107 16 1 0.000037772 -0.000005171 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212419 RMS 0.000069510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319700 RMS 0.000053208 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 --- 0.01034 0.01452 0.01589 0.01769 0.01849 Eigenvalues --- 0.01997 0.02075 0.02182 0.02433 0.02832 Eigenvalues --- 0.02832 0.02832 0.02832 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32860 0.34040 0.34802 0.34802 Eigenvalues --- 0.34966 0.34967 0.35058 0.35993 0.35993 Eigenvalues --- 0.36052 0.36052 0.36613 0.53126 0.54836 Eigenvalues --- 0.56358 0.56367 RFO step: Lambda=-4.36892148D-07 EMin= 1.03379565D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020961 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00005 0.00000 -0.00008 -0.00008 2.54491 R2 2.75576 -0.00005 0.00000 -0.00014 -0.00014 2.75561 R3 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R4 2.78441 -0.00003 0.00000 -0.00009 -0.00009 2.78431 R5 2.05998 -0.00003 0.00000 -0.00009 -0.00009 2.05989 R6 2.81090 -0.00005 0.00000 -0.00014 -0.00014 2.81076 R7 2.53937 -0.00026 0.00000 -0.00046 -0.00046 2.53890 R8 2.78443 -0.00004 0.00000 -0.00012 -0.00012 2.78430 R9 2.53944 -0.00032 0.00000 -0.00057 -0.00057 2.53888 R10 2.54499 -0.00005 0.00000 -0.00009 -0.00009 2.54491 R11 2.05998 -0.00003 0.00000 -0.00010 -0.00010 2.05989 R12 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R13 2.04000 -0.00003 0.00000 -0.00007 -0.00007 2.03993 R14 2.04092 -0.00004 0.00000 -0.00010 -0.00010 2.04082 R15 2.04001 -0.00003 0.00000 -0.00008 -0.00008 2.03993 R16 2.04093 -0.00004 0.00000 -0.00011 -0.00011 2.04082 A1 2.10618 0.00001 0.00000 0.00003 0.00003 2.10622 A2 2.12965 -0.00003 0.00000 -0.00015 -0.00015 2.12950 A3 2.04735 0.00002 0.00000 0.00011 0.00011 2.04746 A4 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A5 2.12089 -0.00004 0.00000 -0.00027 -0.00027 2.12062 A6 2.03004 0.00006 0.00000 0.00034 0.00034 2.03038 A7 2.04476 0.00000 0.00000 0.00002 0.00002 2.04477 A8 2.09618 -0.00001 0.00000 -0.00005 -0.00005 2.09613 A9 2.14225 0.00001 0.00000 0.00003 0.00003 2.14228 A10 2.04473 0.00001 0.00000 0.00005 0.00005 2.04478 A11 2.14226 0.00001 0.00000 0.00002 0.00002 2.14228 A12 2.09619 -0.00002 0.00000 -0.00007 -0.00007 2.09612 A13 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A14 2.03004 0.00006 0.00000 0.00034 0.00034 2.03037 A15 2.12089 -0.00004 0.00000 -0.00027 -0.00027 2.12062 A16 2.10618 0.00001 0.00000 0.00003 0.00003 2.10622 A17 2.04735 0.00002 0.00000 0.00012 0.00012 2.04746 A18 2.12965 -0.00003 0.00000 -0.00015 -0.00015 2.12950 A19 2.15351 -0.00001 0.00000 -0.00008 -0.00008 2.15343 A20 2.15864 0.00000 0.00000 -0.00003 -0.00003 2.15861 A21 1.97104 0.00002 0.00000 0.00011 0.00011 1.97115 A22 2.15351 -0.00001 0.00000 -0.00009 -0.00009 2.15342 A23 2.15865 -0.00001 0.00000 -0.00004 -0.00004 2.15861 A24 1.97103 0.00002 0.00000 0.00013 0.00013 1.97116 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D10 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D13 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D14 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D15 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D17 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D23 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D24 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D25 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D26 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.184461D-07 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) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! 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) 120.6753 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0201 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1692 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5182 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3125 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1546 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1695 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3125 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6755 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3044 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0202 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3868 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6809 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9322 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3872 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9997 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9984 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9983 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9951 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9962 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0046 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9942 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9935 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -180.0023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0013 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9963 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9959 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0039 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -180.0013 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0015 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9996 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740549 1.038482 -0.000116 16 1 0 -2.740428 -1.038643 0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469377 1.473445 0.000000 4 C 2.875245 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526694 1.473455 0.000000 6 C 1.458284 2.438080 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088671 2.133944 3.470732 3.962434 3.393117 9 H 2.130021 1.090094 2.187074 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780686 2.486090 1.343815 2.441947 12 H 3.441874 3.922450 3.498437 2.187084 1.090096 13 H 2.183647 3.393115 3.962423 3.470747 2.133949 14 H 4.878311 4.663753 3.486250 2.137247 2.702796 15 H 4.918172 4.218907 2.769793 2.140565 3.451924 16 H 4.599873 3.451874 2.140522 2.769729 4.218850 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765971 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637136 0.000000 11 C 3.675206 4.020550 5.304972 4.657963 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657925 13 H 1.088673 5.936791 2.457073 4.305246 5.304921 14 H 4.044829 5.099990 5.936852 5.613056 4.020555 15 H 4.599927 3.719378 6.001560 4.922274 2.697317 16 H 4.918112 1.800098 5.560074 3.717123 1.080010 11 12 13 14 15 11 C 0.000000 12 H 2.637178 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079527 2.437857 4.766038 0.000000 15 H 1.080013 3.717167 5.560129 1.800097 0.000000 16 H 2.697277 4.922224 6.001503 3.719350 2.077125 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 0.729087 -0.000035 2 6 0 -0.690736 1.416200 -0.000058 3 6 0 0.620316 0.743754 -0.000001 4 6 0 0.620377 -0.743710 -0.000010 5 6 0 -0.690643 -1.416239 0.000055 6 6 0 -1.848969 -0.729197 0.000041 7 1 0 1.762665 2.550042 0.000100 8 1 0 -2.816405 1.228451 -0.000072 9 1 0 -0.674735 2.506177 -0.000115 10 6 0 1.750557 1.470588 0.000072 11 6 0 1.750701 -1.470490 -0.000077 12 1 0 -0.674578 -2.506217 0.000111 13 1 0 -2.816328 -1.228622 0.000083 14 1 0 1.762887 -2.549948 -0.000063 15 1 0 2.740549 -1.038483 -0.000116 16 1 0 2.740428 1.038642 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178649 2.3554562 1.3599683 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8|JDN15|07-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.849017,-0.729086,-0.000035|C,0.6907 36,-1.4162,-0.000058|C,-0.620316,-0.743754,-0.000001|C,-0.620377,0.743 71,-0.00001|C,0.690643,1.416239,0.000055|C,1.848969,0.729198,0.000041| H,-1.762664,-2.550043,0.0001|H,2.816405,-1.22845,-0.000072|H,0.674736, -2.506177,-0.000115|C,-1.750557,-1.470589,0.000072|C,-1.750701,1.47048 9,-0.000077|H,0.674577,2.506217,0.000111|H,2.816328,1.228623,0.000083| H,-1.762888,2.549947,-0.000063|H,-2.740549,1.038482,-0.000116|H,-2.740 428,-1.038643,0.000153||Version=EM64W-G09RevD.01|State=1-A|HF=0.087290 7|RMSD=8.785e-009|RMSF=6.951e-005|Dipole=0.0969545,0.0000016,0.0000304 |PG=C01 [X(C8H8)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:04:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\Xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.849017,-0.729086,-0.000035 C,0,0.690736,-1.4162,-0.000058 C,0,-0.620316,-0.743754,-0.000001 C,0,-0.620377,0.74371,-0.00001 C,0,0.690643,1.416239,0.000055 C,0,1.848969,0.729198,0.000041 H,0,-1.762664,-2.550043,0.0001 H,0,2.816405,-1.22845,-0.000072 H,0,0.674736,-2.506177,-0.000115 C,0,-1.750557,-1.470589,0.000072 C,0,-1.750701,1.470489,-0.000077 H,0,0.674577,2.506217,0.000111 H,0,2.816328,1.228623,0.000083 H,0,-1.762888,2.549947,-0.000063 H,0,-2.740549,1.038482,-0.000116 H,0,-2.740428,-1.038643,0.000153 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) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3438 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3438 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) 120.6753 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0201 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3046 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1692 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5182 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3125 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1559 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1022 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7419 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1546 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7427 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1027 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1695 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3125 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.518 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3044 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0202 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3868 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6809 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9322 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3872 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6814 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9314 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9984 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9983 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0016 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0041 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9951 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9962 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0046 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0057 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9942 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9935 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0067 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.9977 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9987 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0015 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.9963 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9959 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 0.0039 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.9987 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 0.0008 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.0015 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) -179.9993 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.9996 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0001 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 1.849017 -0.729086 -0.000035 2 6 0 0.690736 -1.416200 -0.000058 3 6 0 -0.620316 -0.743754 -0.000001 4 6 0 -0.620377 0.743710 -0.000010 5 6 0 0.690643 1.416239 0.000055 6 6 0 1.848969 0.729198 0.000041 7 1 0 -1.762664 -2.550043 0.000100 8 1 0 2.816405 -1.228450 -0.000072 9 1 0 0.674736 -2.506177 -0.000115 10 6 0 -1.750557 -1.470589 0.000072 11 6 0 -1.750701 1.470489 -0.000077 12 1 0 0.674577 2.506217 0.000111 13 1 0 2.816328 1.228623 0.000083 14 1 0 -1.762888 2.549947 -0.000063 15 1 0 -2.740549 1.038482 -0.000116 16 1 0 -2.740428 -1.038643 0.000153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469377 1.473445 0.000000 4 C 2.875245 2.526703 1.487464 0.000000 5 C 2.438083 2.832439 2.526694 1.473455 0.000000 6 C 1.458284 2.438080 2.875231 2.469389 1.346753 7 H 4.044765 2.702734 2.137204 3.486205 4.663701 8 H 1.088671 2.133944 3.470732 3.962434 3.393117 9 H 2.130021 1.090094 2.187074 3.498440 3.922448 10 C 3.675154 2.441899 1.343776 2.486046 3.780639 11 C 4.218542 3.780686 2.486090 1.343815 2.441947 12 H 3.441874 3.922450 3.498437 2.187084 1.090096 13 H 2.183647 3.393115 3.962423 3.470747 2.133949 14 H 4.878311 4.663753 3.486250 2.137247 2.702796 15 H 4.918172 4.218907 2.769793 2.140565 3.451924 16 H 4.599873 3.451874 2.140522 2.769729 4.218850 6 7 8 9 10 6 C 0.000000 7 H 4.878249 0.000000 8 H 2.183648 4.765971 0.000000 9 H 3.441871 2.437795 2.493859 0.000000 10 C 4.218489 1.079522 4.573377 2.637136 0.000000 11 C 3.675206 4.020550 5.304972 4.657963 2.941078 12 H 2.130022 5.613012 4.305249 5.012394 4.657925 13 H 1.088673 5.936791 2.457073 4.305246 5.304921 14 H 4.044829 5.099990 5.936852 5.613056 4.020555 15 H 4.599927 3.719378 6.001560 4.922274 2.697317 16 H 4.918112 1.800098 5.560074 3.717123 1.080010 11 12 13 14 15 11 C 0.000000 12 H 2.637178 0.000000 13 H 4.573429 2.493861 0.000000 14 H 1.079527 2.437857 4.766038 0.000000 15 H 1.080013 3.717167 5.560129 1.800097 0.000000 16 H 2.697277 4.922224 6.001503 3.719350 2.077125 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 0.729087 -0.000035 2 6 0 -0.690736 1.416200 -0.000058 3 6 0 0.620316 0.743754 -0.000001 4 6 0 0.620377 -0.743710 -0.000010 5 6 0 -0.690643 -1.416239 0.000055 6 6 0 -1.848969 -0.729197 0.000041 7 1 0 1.762665 2.550042 0.000100 8 1 0 -2.816405 1.228451 -0.000072 9 1 0 -0.674735 2.506177 -0.000115 10 6 0 1.750557 1.470588 0.000072 11 6 0 1.750701 -1.470490 -0.000077 12 1 0 -0.674578 -2.506217 0.000111 13 1 0 -2.816328 -1.228622 0.000083 14 1 0 1.762887 -2.549948 -0.000063 15 1 0 2.740549 -1.038483 -0.000116 16 1 0 2.740428 1.038642 0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178649 2.3554562 1.3599683 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.494135285160 1.377773880566 -0.000066241650 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 -1.305301008622 2.676230485632 -0.000109705351 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 1.172227824310 1.405490940178 -0.000001990961 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 1.172342228194 -1.405408652384 -0.000018998497 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 -1.305126919630 -2.676303512527 0.000103833702 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 -3.494045430661 -1.377983503430 0.000077377536 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 3.330953748521 4.818881799329 0.000188871378 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 -5.322233377525 2.321435646619 -0.000136161517 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 -1.275064753413 4.735988497424 -0.000217419741 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 3.308074203298 2.779009373357 0.000135959046 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 3.308344604825 -2.778822582182 -0.000145610148 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 -1.274767216662 -4.736063432787 0.000209658365 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 -5.322089304753 -2.321759411933 0.000156746034 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 3.331374066272 -4.818702581257 -0.000119153982 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 5.178886490514 -1.962448243251 -0.000219309467 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 5.178659047715 1.962749150590 0.000289026863 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 186.6613598381 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\jdn15\Desktop\Gauss\EX3\Xylylene.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=898255. 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) = 0.872906664875E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=3.00D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 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 -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39632 -0.39489 -0.31568 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17105 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21486 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.00934 -0.98682 -0.89949 -0.83293 1 1 C 1S 0.33443 0.36948 0.17362 0.28913 0.28441 2 1PX 0.11563 0.02831 0.08442 0.07216 -0.19075 3 1PY -0.04674 -0.06064 0.11965 0.18976 -0.12392 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.35023 0.13698 0.37825 0.28280 -0.21154 6 1PX 0.00339 -0.17982 0.03902 -0.19295 -0.15747 7 1PY -0.11793 -0.05530 -0.00094 -0.01406 0.01197 8 1PZ 0.00001 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.39190 -0.30107 0.30415 -0.14483 -0.16607 10 1PX -0.05127 -0.18264 -0.00290 -0.16517 0.24531 11 1PY -0.04422 0.01644 0.20403 -0.09612 0.06972 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 13 4 C 1S 0.39186 -0.30091 -0.30435 0.14488 -0.16607 14 1PX -0.05128 -0.18262 0.00280 0.16518 0.24532 15 1PY 0.04425 -0.01656 0.20400 -0.09611 -0.06971 16 1PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 17 5 C 1S 0.35020 0.13714 -0.37822 -0.28280 -0.21155 18 1PX 0.00337 -0.17979 -0.03911 0.19297 -0.15746 19 1PY 0.11793 0.05529 -0.00093 -0.01405 -0.01198 20 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 21 6 C 1S 0.33441 0.36954 -0.17348 -0.28916 0.28441 22 1PX 0.11562 0.02834 -0.08443 -0.07217 -0.19076 23 1PY 0.04676 0.06060 0.11967 0.18975 0.12391 24 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 7 H 1S 0.06306 -0.11405 0.13952 -0.15529 0.14325 26 8 H 1S 0.09877 0.14312 0.06990 0.14219 0.19346 27 9 H 1S 0.10975 0.03173 0.17489 0.11631 -0.08733 28 10 C 1S 0.18939 -0.33471 0.30673 -0.34895 0.29560 29 1PX -0.08804 0.06602 -0.11068 0.03695 0.10972 30 1PY -0.06199 0.08586 -0.00849 0.00929 0.00961 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 11 C 1S 0.18934 -0.33453 -0.30691 0.34899 0.29562 33 1PX -0.08803 0.06596 0.11072 -0.03696 0.10972 34 1PY 0.06198 -0.08584 -0.00853 0.00930 -0.00960 35 1PZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 36 12 H 1S 0.10973 0.03180 -0.17489 -0.11631 -0.08733 37 13 H 1S 0.09877 0.14315 -0.06984 -0.14220 0.19346 38 14 H 1S 0.06304 -0.11398 -0.13958 0.15530 0.14326 39 15 H 1S 0.06823 -0.14964 -0.09082 0.13848 0.19992 40 16 H 1S 0.06824 -0.14970 0.09073 -0.13846 0.19992 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 1 1 C 1S -0.09112 -0.23907 -0.02956 -0.02949 0.18597 2 1PX 0.10726 0.08585 0.35396 0.11209 -0.14409 3 1PY 0.20435 -0.14438 -0.13933 0.30664 0.08097 4 1PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 5 2 C 1S 0.27468 0.14273 -0.00849 0.07181 -0.17402 6 1PX -0.03762 0.28510 -0.06693 -0.28397 -0.02420 7 1PY 0.20847 0.01818 -0.28318 0.09962 -0.21991 8 1PZ -0.00001 0.00000 0.00001 -0.00002 0.00002 9 3 C 1S -0.22577 0.19669 -0.09983 -0.02528 0.21260 10 1PX -0.03486 -0.16369 -0.13642 0.17025 0.14840 11 1PY 0.30888 0.11169 -0.08536 -0.25891 0.08059 12 1PZ 0.00000 -0.00002 0.00000 0.00000 0.00002 13 4 C 1S -0.22578 -0.19668 -0.09984 -0.02530 -0.21261 14 1PX -0.03482 0.16368 -0.13643 0.17023 -0.14841 15 1PY -0.30888 0.11171 0.08535 0.25893 0.08056 16 1PZ 0.00000 -0.00002 0.00000 0.00000 0.00002 17 5 C 1S 0.27467 -0.14275 -0.00849 0.07180 0.17402 18 1PX -0.03762 -0.28510 -0.06695 -0.28397 0.02422 19 1PY -0.20847 0.01818 0.28318 -0.09964 -0.21990 20 1PZ 0.00001 0.00000 -0.00001 0.00002 0.00002 21 6 C 1S -0.09110 0.23907 -0.02956 -0.02949 -0.18597 22 1PX 0.10727 -0.08585 0.35395 0.11211 0.14409 23 1PY -0.20435 -0.14436 0.13936 -0.30663 0.08099 24 1PZ 0.00001 0.00001 -0.00001 0.00002 0.00000 25 7 H 1S 0.18709 -0.16680 0.10390 -0.19958 -0.19281 26 8 H 1S -0.04318 -0.19638 -0.26435 0.01040 0.20805 27 9 H 1S 0.25022 0.07874 -0.18662 0.09026 -0.24459 28 10 C 1S 0.17157 -0.25639 0.08901 -0.03326 -0.03287 29 1PX 0.05838 -0.21601 0.26031 0.18539 -0.26365 30 1PY 0.17949 -0.06772 0.09418 -0.29052 -0.24921 31 1PZ 0.00001 -0.00002 0.00002 0.00000 -0.00002 32 11 C 1S 0.17159 0.25639 0.08900 -0.03326 0.03287 33 1PX 0.05840 0.21601 0.26030 0.18538 0.26366 34 1PY -0.17948 -0.06771 -0.09415 0.29049 -0.24921 35 1PZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 36 12 H 1S 0.25022 -0.07876 -0.18662 0.09027 0.24458 37 13 H 1S -0.04317 0.19638 -0.26435 0.01040 -0.20805 38 14 H 1S 0.18709 0.16680 0.10389 -0.19955 0.19282 39 15 H 1S 0.07731 0.21242 0.18376 0.17946 0.11031 40 16 H 1S 0.07730 -0.21243 0.18377 0.17946 -0.11032 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52046 -0.50331 -0.48946 -0.48381 1 1 C 1S -0.02972 -0.05118 0.06318 0.00000 -0.01588 2 1PX -0.30951 -0.28022 -0.13691 -0.00001 0.01283 3 1PY 0.02601 0.07371 0.01603 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1PX 0.00000 0.00000 0.00000 1.07578 30 1PY 0.00000 0.00000 0.00000 0.00000 1.11878 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 1.04765 32 11 C 1S 0.00000 1.12378 33 1PX 0.00000 0.00000 1.07577 34 1PY 0.00000 0.00000 0.00000 1.11878 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.04765 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 0.84925 37 13 H 1S 0.00000 0.85387 38 14 H 1S 0.00000 0.00000 0.84361 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84180 Gross orbital populations: 1 1 1 C 1S 1.10715 2 1PX 1.04553 3 1PY 0.99086 4 1PZ 0.99460 5 2 C 1S 1.11381 6 1PX 0.97899 7 1PY 1.07029 8 1PZ 1.00633 9 3 C 1S 1.08959 10 1PX 0.94792 11 1PY 0.94900 12 1PZ 0.95142 13 4 C 1S 1.08960 14 1PX 0.94792 15 1PY 0.94900 16 1PZ 0.95141 17 5 C 1S 1.11381 18 1PX 0.97899 19 1PY 1.07029 20 1PZ 1.00633 21 6 C 1S 1.10715 22 1PX 1.04552 23 1PY 0.99086 24 1PZ 0.99460 25 7 H 1S 0.84361 26 8 H 1S 0.85387 27 9 H 1S 0.84925 28 10 C 1S 1.12377 29 1PX 1.07578 30 1PY 1.11878 31 1PZ 1.04765 32 11 C 1S 1.12378 33 1PX 1.07577 34 1PY 1.11878 35 1PZ 1.04765 36 12 H 1S 0.84925 37 13 H 1S 0.85387 38 14 H 1S 0.84361 39 15 H 1S 0.84180 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 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 0.843610 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849252 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365982 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849252 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 0.853869 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.841804 0.000000 16 H 0.000000 0.000000 0.000000 0.841802 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062073 4 C 0.062075 5 C -0.169424 6 C -0.138132 7 H 0.156390 8 H 0.146131 9 H 0.150748 10 C -0.365986 11 C -0.365982 12 H 0.150748 13 H 0.146131 14 H 0.156388 15 H 0.158196 16 H 0.158198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018676 3 C 0.062073 4 C 0.062075 5 C -0.018676 6 C 0.008000 10 C -0.051398 11 C -0.051398 APT charges: 1 1 C -0.153146 2 C -0.193686 3 C 0.072192 4 C 0.072184 5 C -0.193683 6 C -0.153151 7 H 0.221133 8 H 0.178378 9 H 0.172875 10 C -0.463279 11 C -0.463275 12 H 0.172873 13 H 0.178378 14 H 0.221132 15 H 0.165513 16 H 0.165512 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025231 2 C -0.020811 3 C 0.072192 4 C 0.072184 5 C -0.020810 6 C 0.025227 10 C -0.076633 11 C -0.076629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2464 Y= 0.0000 Z= 0.0001 Tot= 0.2464 N-N= 1.866613598381D+02 E-N=-3.231213506153D+02 KE=-2.480763596514D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086261 -1.081268 2 O -1.009341 -1.000069 3 O -0.986821 -0.982628 4 O -0.899489 -0.888533 5 O -0.832930 -0.832217 6 O -0.764100 -0.752309 7 O -0.716573 -0.712488 8 O -0.625619 -0.604285 9 O -0.602149 -0.556546 10 O -0.589316 -0.589819 11 O -0.524615 -0.505943 12 O -0.520460 -0.476472 13 O -0.503313 -0.506223 14 O -0.489456 -0.472664 15 O -0.483812 -0.468035 16 O -0.445094 -0.422634 17 O -0.423328 -0.419212 18 O -0.396325 -0.399885 19 O -0.394889 -0.394996 20 O -0.315685 -0.337590 21 V -0.025031 -0.291023 22 V 0.041989 -0.252214 23 V 0.042277 -0.247891 24 V 0.098292 -0.215654 25 V 0.143742 -0.196661 26 V 0.146438 -0.192312 27 V 0.157593 -0.207733 28 V 0.171054 -0.177301 29 V 0.192481 -0.180370 30 V 0.200460 -0.188785 31 V 0.201343 -0.206619 32 V 0.214864 -0.188890 33 V 0.217900 -0.200757 34 V 0.220560 -0.217513 35 V 0.222257 -0.214280 36 V 0.225188 -0.215785 37 V 0.227155 -0.182065 38 V 0.230274 -0.198176 39 V 0.231192 -0.221401 40 V 0.242827 -0.220073 Total kinetic energy from orbitals=-2.480763596514D+01 Exact polarizability: 107.342 -0.002 101.911 0.000 0.001 13.023 Approx polarizability: 84.791 -0.001 65.490 0.000 0.000 8.422 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 --- -0.0552 -0.0528 -0.0031 6.3312 7.1625 7.8405 Low frequencies --- 12.7353 194.9855 337.3913 Diagonal vibrational polarizability: 2.6904001 2.6598674 10.7913639 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 -- 12.3795 194.9853 337.3913 Red. masses -- 3.1295 3.1724 2.5159 Frc consts -- 0.0003 0.0711 0.1687 IR Inten -- 0.0000 0.8155 0.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.4424 411.2362 420.0290 Red. masses -- 2.0943 2.2762 2.9238 Frc consts -- 0.1843 0.2268 0.3039 IR Inten -- 0.0000 9.3344 2.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5624 553.9492 576.6571 Red. masses -- 4.7218 6.8548 1.0732 Frc consts -- 0.6239 1.2393 0.2103 IR Inten -- 0.4021 0.8619 12.3040 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 595.1517 707.8857 805.5592 Red. masses -- 1.1187 2.6668 1.2629 Frc consts -- 0.2335 0.7874 0.4829 IR Inten -- 0.0000 0.0000 73.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5909 836.5962 895.9229 Red. masses -- 5.9966 3.4528 1.5247 Frc consts -- 2.3617 1.4238 0.7211 IR Inten -- 1.9273 0.7551 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5166 954.2173 959.0009 Red. masses -- 1.5679 1.5649 1.4495 Frc consts -- 0.8364 0.8395 0.7854 IR Inten -- 5.9260 2.6708 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 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 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7946 1029.3337 1036.9203 Red. masses -- 1.6671 1.3927 1.3614 Frc consts -- 0.9507 0.8694 0.8624 IR Inten -- 0.0000 0.0002 187.9298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.0739 1163.5707 1194.5257 Red. masses -- 1.8792 1.4190 1.0639 Frc consts -- 1.3375 1.1320 0.8944 IR Inten -- 3.3431 16.1422 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 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 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 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 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1564 1314.9404 1330.1184 Red. masses -- 1.3568 1.2507 1.1721 Frc consts -- 1.2856 1.2741 1.2217 IR Inten -- 0.0112 7.3818 33.1863 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 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -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 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6226 1378.0873 1414.8090 Red. masses -- 1.5140 1.7701 6.0179 Frc consts -- 1.6369 1.9807 7.0973 IR Inten -- 2.0775 4.0357 23.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.5827 1747.7023 1748.0669 Red. masses -- 10.1066 9.7209 9.4824 Frc consts -- 17.5257 17.4940 17.0721 IR Inten -- 0.2947 1.3338 0.8907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.06 -0.08 0.00 -0.26 -0.16 0.00 2 6 0.40 0.18 0.00 0.04 0.05 0.00 0.22 0.12 0.00 3 6 -0.14 -0.08 0.00 0.29 0.26 0.00 0.39 0.24 0.00 4 6 -0.14 0.08 0.00 0.42 -0.34 0.00 -0.25 0.12 0.00 5 6 0.40 -0.18 0.00 0.12 -0.09 0.00 -0.20 0.09 0.00 6 6 -0.31 0.30 0.00 -0.16 0.13 0.00 0.22 -0.12 0.00 7 1 0.01 0.06 0.00 -0.03 -0.15 0.00 0.03 -0.20 0.00 8 1 -0.22 -0.05 0.00 -0.08 -0.03 0.00 -0.06 0.18 0.00 9 1 -0.04 0.16 0.00 0.10 0.05 0.00 0.06 0.12 0.00 10 6 0.07 0.06 0.00 -0.25 -0.17 0.00 -0.34 -0.21 0.00 11 6 0.07 -0.06 0.00 -0.36 0.24 0.00 0.22 -0.13 0.00 12 1 -0.04 -0.16 0.00 0.12 -0.09 0.00 -0.02 0.09 0.00 13 1 -0.22 0.05 0.00 -0.09 -0.04 0.00 0.03 0.18 0.00 14 1 0.01 -0.06 0.00 -0.02 0.22 0.00 -0.04 -0.13 0.00 15 1 0.03 0.01 0.00 -0.21 -0.11 0.00 0.13 0.08 0.00 16 1 0.03 -0.01 0.00 -0.14 0.07 0.00 -0.20 0.11 0.00 34 35 36 A A A Frequencies -- 1765.6690 2726.7497 2726.8319 Red. masses -- 9.7847 1.0956 1.0942 Frc consts -- 17.9728 4.7995 4.7936 IR Inten -- 0.0462 42.8316 37.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.03 0.38 0.00 0.04 0.53 0.00 8 1 0.04 -0.20 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 10 6 -0.18 -0.12 0.00 0.03 -0.04 0.00 0.04 -0.06 0.00 11 6 0.18 -0.11 0.00 0.04 0.06 0.00 -0.03 -0.04 0.00 12 1 -0.10 -0.15 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 13 1 -0.04 -0.20 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 14 1 -0.02 -0.12 0.00 0.04 -0.53 0.00 -0.03 0.39 0.00 15 1 0.09 0.04 0.00 -0.57 -0.20 0.00 0.40 0.15 0.00 16 1 -0.09 0.04 0.00 -0.41 0.14 0.00 -0.56 0.20 0.00 37 38 39 A A A Frequencies -- 2744.8627 2748.4454 2755.5315 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7501 4.7590 4.8017 IR Inten -- 98.5650 38.0937 96.1372 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 -0.05 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 0.02 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 0.00 0.31 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.55 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 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 0.55 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 13 1 -0.39 -0.20 0.00 0.31 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.02 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 -- 2764.3868 2781.7145 2788.4824 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8635 4.8069 4.8312 IR Inten -- 191.7972 239.1472 114.9724 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 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 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 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 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 0.00 0.42 0.18 0.00 16 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 ------------------- - 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 -- 560.85052 766.196041327.04655 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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) 0.15443 0.11304 0.06527 Rotational constants (GHZ): 3.21786 2.35546 1.35997 Zero-point vibrational energy 325815.2 (Joules/Mol) 77.87171 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.81 280.54 485.43 556.00 591.68 (Kelvin) 604.33 681.35 797.01 829.68 856.29 1018.49 1159.02 1176.33 1203.67 1289.03 1369.02 1372.90 1379.79 1415.46 1480.98 1491.90 1581.32 1674.12 1718.65 1824.59 1891.90 1913.74 1949.00 1982.76 2035.59 2468.34 2514.55 2515.08 2540.40 3923.18 3923.30 3949.24 3954.39 3964.59 3977.33 4002.26 4012.00 Zero-point correction= 0.124096 (Hartree/Particle) Thermal correction to Energy= 0.131213 Thermal correction to Enthalpy= 0.132157 Thermal correction to Gibbs Free Energy= 0.091472 Sum of electronic and zero-point Energies= 0.211387 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219448 Sum of electronic and thermal Free Energies= 0.178763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.338 27.501 85.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.539 17.956 Vibration 1 0.593 1.987 7.587 Vibration 2 0.636 1.847 2.180 Vibration 3 0.718 1.601 1.224 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.922 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.842696D-42 -42.074329 -96.879723 Total V=0 0.101382D+16 15.005961 34.552502 Vib (Bot) 0.747120D-55 -55.126609 -126.933709 Vib (Bot) 1 0.167369D+02 1.223675 2.817616 Vib (Bot) 2 0.102456D+01 0.010535 0.024259 Vib (Bot) 3 0.551260D+00 -0.258643 -0.595548 Vib (Bot) 4 0.465753D+00 -0.331844 -0.764099 Vib (Bot) 5 0.429822D+00 -0.366711 -0.844384 Vib (Bot) 6 0.418032D+00 -0.378791 -0.872198 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035325 Vib (Bot) 8 0.282223D+00 -0.549408 -1.265059 Vib (Bot) 9 0.265135D+00 -0.576533 -1.327516 Vib (Bot) 10 0.252144D+00 -0.598352 -1.377755 Vib (V=0) 0.898837D+02 1.953681 4.498516 Vib (V=0) 1 0.172444D+02 1.236647 2.847486 Vib (V=0) 2 0.164005D+01 0.214857 0.494727 Vib (V=0) 3 0.124424D+01 0.094903 0.218522 Vib (V=0) 4 0.118332D+01 0.073102 0.168324 Vib (V=0) 5 0.115935D+01 0.064216 0.147863 Vib (V=0) 6 0.115173D+01 0.061350 0.141264 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106595D+01 0.027736 0.063864 Vib (V=0) 10 0.105998D+01 0.025297 0.058249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270323D+06 5.431883 12.507373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032598 0.000050235 -0.000000055 2 6 -0.000051263 -0.000022557 -0.000000448 3 6 -0.000182286 -0.000079622 -0.000000347 4 6 -0.000212421 0.000111591 -0.000000312 5 6 -0.000059510 0.000021929 -0.000000177 6 6 -0.000033869 -0.000049178 -0.000000113 7 1 0.000014937 0.000025349 -0.000001139 8 1 -0.000008081 -0.000018757 0.000000051 9 1 0.000048046 0.000031743 0.000000032 10 6 0.000169639 0.000117871 0.000003158 11 6 0.000210785 -0.000142877 0.000002797 12 1 0.000047499 -0.000033156 -0.000000087 13 1 -0.000009354 0.000018617 0.000000082 14 1 0.000017930 -0.000030244 -0.000001043 15 1 0.000042772 0.000004227 -0.000001107 16 1 0.000037772 -0.000005171 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212421 RMS 0.000069510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319700 RMS 0.000053209 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04435 0.04447 0.08567 0.08588 Eigenvalues --- 0.10408 0.10589 0.10773 0.10933 0.11208 Eigenvalues --- 0.11223 0.14609 0.14736 0.15348 0.16552 Eigenvalues --- 0.18512 0.26232 0.26376 0.26896 0.26942 Eigenvalues --- 0.27524 0.27959 0.28030 0.28082 0.37872 Eigenvalues --- 0.38718 0.39892 0.42596 0.66337 0.71780 Eigenvalues --- 0.74938 0.76530 Angle between quadratic step and forces= 45.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019747 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00005 0.00000 0.00000 0.00000 2.54499 R2 2.75576 -0.00005 0.00000 -0.00019 -0.00019 2.75557 R3 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R4 2.78441 -0.00003 0.00000 -0.00005 -0.00005 2.78435 R5 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R6 2.81090 -0.00005 0.00000 -0.00001 -0.00001 2.81089 R7 2.53937 -0.00026 0.00000 -0.00035 -0.00035 2.53902 R8 2.78443 -0.00004 0.00000 -0.00007 -0.00007 2.78435 R9 2.53944 -0.00032 0.00000 -0.00042 -0.00042 2.53902 R10 2.54499 -0.00005 0.00000 -0.00001 -0.00001 2.54499 R11 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R12 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R13 2.04000 -0.00003 0.00000 -0.00004 -0.00004 2.03996 R14 2.04092 -0.00004 0.00000 -0.00010 -0.00010 2.04082 R15 2.04001 -0.00003 0.00000 -0.00005 -0.00005 2.03996 R16 2.04093 -0.00004 0.00000 -0.00011 -0.00011 2.04082 A1 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A2 2.12965 -0.00003 0.00000 -0.00023 -0.00023 2.12942 A3 2.04735 0.00002 0.00000 0.00019 0.00019 2.04754 A4 2.13226 -0.00001 0.00000 -0.00006 -0.00006 2.13219 A5 2.12089 -0.00004 0.00000 -0.00040 -0.00040 2.12050 A6 2.03004 0.00006 0.00000 0.00046 0.00046 2.03050 A7 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A8 2.09618 -0.00001 0.00000 -0.00006 -0.00006 2.09612 A9 2.14225 0.00001 0.00000 0.00005 0.00005 2.14230 A10 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A11 2.14226 0.00001 0.00000 0.00004 0.00004 2.14230 A12 2.09619 -0.00002 0.00000 -0.00007 -0.00007 2.09612 A13 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A14 2.03004 0.00006 0.00000 0.00046 0.00046 2.03050 A15 2.12089 -0.00004 0.00000 -0.00039 -0.00039 2.12050 A16 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A17 2.04735 0.00002 0.00000 0.00019 0.00019 2.04754 A18 2.12965 -0.00003 0.00000 -0.00024 -0.00024 2.12942 A19 2.15351 -0.00001 0.00000 -0.00008 -0.00008 2.15342 A20 2.15864 0.00000 0.00000 0.00003 0.00003 2.15867 A21 1.97104 0.00002 0.00000 0.00006 0.00006 1.97110 A22 2.15351 -0.00001 0.00000 -0.00009 -0.00009 2.15342 A23 2.15865 -0.00001 0.00000 0.00002 0.00002 2.15867 A24 1.97103 0.00002 0.00000 0.00007 0.00007 1.97110 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D7 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D8 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D9 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D10 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D11 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D12 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D13 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00003 D14 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D15 3.14148 0.00000 0.00000 0.00008 0.00008 3.14155 D16 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00004 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D19 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D22 -3.14153 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D23 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14157 D24 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D25 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D26 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.870924D-07 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) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4735 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0901 -DE/DX = 0.0 ! ! 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) 120.6753 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0201 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1692 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5182 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3125 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1559 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1022 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7419 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1546 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7427 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1695 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3125 -DE/DX = 0.0001 ! ! A15 A(6,5,12) 121.518 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6755 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3044 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0202 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3868 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6809 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9322 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3872 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9314 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9997 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9984 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9983 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9951 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9962 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0046 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0057 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9942 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9935 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0005 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.9977 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0013 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0015 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -179.9963 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9959 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 0.0039 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.9987 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.0015 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 180.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.9996 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8|JDN15|07-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.849017,-0.729086,-0.000035|C,0.690736,-1.4162,- 0.000058|C,-0.620316,-0.743754,-0.000001|C,-0.620377,0.74371,-0.00001| C,0.690643,1.416239,0.000055|C,1.848969,0.729198,0.000041|H,-1.762664, -2.550043,0.0001|H,2.816405,-1.22845,-0.000072|H,0.674736,-2.506177,-0 .000115|C,-1.750557,-1.470589,0.000072|C,-1.750701,1.470489,-0.000077| H,0.674577,2.506217,0.000111|H,2.816328,1.228623,0.000083|H,-1.762888, 2.549947,-0.000063|H,-2.740549,1.038482,-0.000116|H,-2.740428,-1.03864 3,0.000153||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=1.109 e-009|RMSF=6.951e-005|ZeroPoint=0.1240965|Thermal=0.1312132|Dipole=0.0 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:04:52 2018.