Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6384. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq.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 1.28346 0.73083 -0.00002 C 1.28349 -0.73078 0.00007 C 0.13361 -1.42108 0. C 0.13356 1.42108 -0.00007 H 2.25333 1.2236 -0.00008 H 2.25337 -1.22352 0.00014 H 0.11686 -2.50972 -0.00002 H 0.11677 2.50973 -0.00022 C -1.21774 0.77149 0.00012 H -1.78287 1.13549 0.88446 H -1.78332 1.13575 -0.88381 C -1.21771 -0.77153 -0.0001 H -1.78293 -1.13558 -0.88435 H -1.78316 -1.13579 0.88392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 estimate D2E/DX2 ! ! R2 R(1,4) 1.3412 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,6) 1.0879 estimate D2E/DX2 ! ! R6 R(3,7) 1.0888 estimate D2E/DX2 ! ! R7 R(3,12) 1.4993 estimate D2E/DX2 ! ! R8 R(4,8) 1.0888 estimate D2E/DX2 ! ! R9 R(4,9) 1.4993 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9762 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9333 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.0905 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9763 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9333 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.0904 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.8586 estimate D2E/DX2 ! ! A8 A(2,3,12) 123.3502 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.7912 estimate D2E/DX2 ! ! A10 A(1,4,8) 121.8585 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.3502 estimate D2E/DX2 ! ! A12 A(8,4,9) 114.7913 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4603 estimate D2E/DX2 ! ! A14 A(4,9,11) 108.4643 estimate D2E/DX2 ! ! A15 A(4,9,12) 115.6736 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4867 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1356 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1369 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6735 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.462 estimate D2E/DX2 ! ! A21 A(3,12,14) 108.4622 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1372 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1353 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4872 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0049 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.998 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9931 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.004 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.9949 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0075 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.003 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.9946 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9947 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0033 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0023 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 179.9998 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -0.0095 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 122.9441 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -122.9609 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 179.9924 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -57.0539 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 57.041 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 122.9306 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -122.975 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0197 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -57.0672 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 57.0273 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9825 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0198 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -122.5769 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 122.6153 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -122.5735 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 114.8298 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 0.022 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 122.6194 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 0.0227 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -114.7851 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133555 1.421083 -0.000074 5 1 0 2.253328 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116861 -2.509724 -0.000021 8 1 0 0.116771 2.509729 -0.000222 9 6 0 -1.217738 0.771487 0.000118 10 1 0 -1.782866 1.135488 0.884460 11 1 0 -1.783322 1.135752 -0.883807 12 6 0 -1.217711 -0.771530 -0.000095 13 1 0 -1.782934 -1.135577 -0.884348 14 1 0 -1.783163 -1.135787 0.883924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341169 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088775 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493794 9 C 2.501528 2.917693 2.575554 1.499322 3.500386 10 H 3.216895 3.696975 3.315294 2.129938 4.132921 11 H 3.217171 3.697362 3.315587 2.129980 4.133187 12 C 2.917693 2.501529 1.499325 2.575553 4.003580 13 H 3.697062 3.216983 2.129957 3.315325 4.758051 14 H 3.697267 3.217075 2.129959 3.315546 4.758300 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191438 0.000000 10 H 4.757957 4.204621 2.505957 1.110823 0.000000 11 H 4.758405 4.204910 2.505771 1.110809 1.768267 12 C 3.500386 2.191438 3.542245 1.543017 2.176822 13 H 4.133014 2.505900 4.204618 2.176837 2.878614 14 H 4.133084 2.505824 4.204908 2.176812 2.271275 11 12 13 14 11 H 0.000000 12 C 2.176830 0.000000 13 H 2.271329 1.110815 0.000000 14 H 2.878326 1.110814 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133554 1.421083 -0.000074 5 1 0 2.253327 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116862 -2.509724 -0.000021 8 1 0 0.116770 2.509729 -0.000222 9 6 0 -1.217738 0.771486 0.000118 10 1 0 -1.782866 1.135487 0.884460 11 1 0 -1.783322 1.135751 -0.883807 12 6 0 -1.217711 -0.771531 -0.000095 13 1 0 -1.782934 -1.135578 -0.884348 14 1 0 -1.783163 -1.135788 0.883924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723268 4.9687294 2.5911028 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.425387229373 1.381063266535 -0.000043334856 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.425437193127 -1.380975567085 0.000124850770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.252483079307 -2.685448501104 0.000000128845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.252381308150 2.685457414434 -0.000139710889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.258171854299 2.312267943826 -0.000149159520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.258254503626 -2.312116780730 0.000260911051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.220836454618 -4.742691306285 -0.000039555404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.220663525878 4.742700200554 -0.000419390357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.301192017862 1.457898109252 0.000223116529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.369129374809 2.145759990093 1.671387304337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.369991090076 2.146258877533 -1.670153055482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.301140118104 -1.457981439119 -0.000179395138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.369256585163 -2.145930889928 -1.671175397320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.369689332328 -2.146327732546 1.670374411130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6245875075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317116727851E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07143 -0.95379 -0.94934 -0.79842 -0.76039 Alpha occ. eigenvalues -- -0.63174 -0.58839 -0.57273 -0.53429 -0.51127 Alpha occ. eigenvalues -- -0.48453 -0.46058 -0.42805 -0.41701 -0.41376 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02192 0.08139 0.14676 0.15331 0.17130 Alpha virt. eigenvalues -- 0.18271 0.19652 0.21163 0.21650 0.21911 Alpha virt. eigenvalues -- 0.22155 0.22896 0.23277 0.23633 0.24188 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07143 -0.95379 -0.94934 -0.79842 -0.76039 1 1 C 1S 0.35160 0.40838 0.26494 0.28539 -0.21212 2 1PX -0.12023 0.01726 -0.10937 0.00259 -0.23551 3 1PY -0.04446 -0.07205 0.18065 0.18101 0.24125 4 1PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00002 5 2 C 1S 0.35160 0.40841 -0.26489 -0.28539 -0.21213 6 1PX -0.12024 0.01725 0.10937 -0.00260 -0.23550 7 1PY 0.04445 0.07203 0.18067 0.18101 -0.24125 8 1PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 9 3 C 1S 0.36658 0.07014 -0.46929 -0.03198 0.36135 10 1PX 0.00528 0.23097 -0.02854 -0.31994 -0.01807 11 1PY 0.11766 0.03200 -0.00222 -0.01516 -0.14641 12 1PZ 0.00000 0.00001 0.00000 -0.00003 0.00000 13 4 C 1S 0.36658 0.07009 0.46930 0.03197 0.36135 14 1PX 0.00528 0.23097 0.02856 0.31994 -0.01808 15 1PY -0.11766 -0.03199 -0.00223 -0.01515 0.14641 16 1PZ 0.00002 -0.00001 0.00001 -0.00003 -0.00002 17 5 H 1S 0.10573 0.17939 0.11329 0.17626 -0.15811 18 6 H 1S 0.10574 0.17940 -0.11327 -0.17626 -0.15811 19 7 H 1S 0.11733 0.01439 -0.21506 -0.00126 0.25263 20 8 H 1S 0.11733 0.01437 0.21506 0.00126 0.25263 21 9 C 1S 0.37037 -0.39386 0.23463 -0.35696 -0.14205 22 1PX 0.08178 0.07855 0.08397 0.03537 0.19115 23 1PY -0.05289 0.07245 0.14141 -0.19595 0.16569 24 1PZ -0.00001 0.00000 0.00000 -0.00003 -0.00002 25 10 H 1S 0.14158 -0.18643 0.10716 -0.20497 -0.08947 26 11 H 1S 0.14157 -0.18645 0.10716 -0.20498 -0.08948 27 12 C 1S 0.37037 -0.39383 -0.23467 0.35696 -0.14204 28 1PX 0.08178 0.07856 -0.08396 -0.03537 0.19116 29 1PY 0.05289 -0.07246 0.14140 -0.19595 -0.16568 30 1PZ 0.00001 -0.00001 0.00000 -0.00003 -0.00001 31 13 H 1S 0.14157 -0.18642 -0.10718 0.20498 -0.08947 32 14 H 1S 0.14157 -0.18643 -0.10718 0.20498 -0.08948 6 7 8 9 10 O O O O O Eigenvalues -- -0.63174 -0.58839 -0.57273 -0.53429 -0.51127 1 1 C 1S -0.03843 -0.23705 -0.00021 -0.00593 -0.02893 2 1PX -0.32849 -0.19215 -0.00020 -0.21281 0.32211 3 1PY -0.19150 -0.11182 -0.00005 0.34578 0.02554 4 1PZ 0.00002 -0.00010 0.13116 -0.00005 -0.00003 5 2 C 1S -0.03842 0.23705 0.00020 -0.00593 0.02893 6 1PX -0.32849 0.19216 0.00021 -0.21280 -0.32212 7 1PY 0.19149 -0.11181 -0.00013 -0.34579 0.02553 8 1PZ -0.00001 -0.00008 0.13116 0.00000 -0.00001 9 3 C 1S -0.02598 -0.23863 -0.00021 -0.02493 0.07549 10 1PX -0.02052 0.08685 0.00004 0.41121 0.02858 11 1PY 0.35078 0.20791 0.00014 0.03226 0.46100 12 1PZ 0.00001 -0.00015 0.19966 0.00004 0.00003 13 4 C 1S -0.02598 0.23863 0.00021 -0.02493 -0.07549 14 1PX -0.02050 -0.08686 -0.00001 0.41122 -0.02860 15 1PY -0.35078 0.20791 0.00019 -0.03224 0.46100 16 1PZ 0.00004 -0.00021 0.19966 -0.00005 -0.00007 17 5 H 1S -0.26463 -0.27004 -0.00025 -0.03177 0.20258 18 6 H 1S -0.26463 0.27005 0.00028 -0.03177 -0.20258 19 7 H 1S -0.24083 -0.26607 -0.00021 -0.04556 -0.30469 20 8 H 1S -0.24083 0.26607 0.00022 -0.04556 0.30469 21 9 C 1S -0.00958 -0.18895 -0.00017 0.00278 -0.04294 22 1PX 0.22622 0.20497 0.00023 -0.27608 -0.18581 23 1PY -0.15308 -0.06441 -0.00012 -0.28722 0.01195 24 1PZ 0.00001 -0.00051 0.52438 -0.00004 0.00003 25 10 H 1S -0.11632 -0.17500 0.28966 0.03565 0.05161 26 11 H 1S -0.11641 -0.17452 -0.28991 0.03573 0.05163 27 12 C 1S -0.00958 0.18895 0.00016 0.00278 0.04294 28 1PX 0.22621 -0.20497 -0.00023 -0.27609 0.18581 29 1PY 0.15309 -0.06441 -0.00013 0.28721 0.01194 30 1PZ 0.00003 -0.00048 0.52439 0.00003 0.00010 31 13 H 1S -0.11635 0.17500 -0.28964 0.03568 -0.05166 32 14 H 1S -0.11637 0.17452 0.28993 0.03571 -0.05157 11 12 13 14 15 O O O O O Eigenvalues -- -0.48453 -0.46058 -0.42805 -0.41701 -0.41376 1 1 C 1S -0.06508 -0.00001 -0.03670 -0.01107 0.00002 2 1PX 0.23978 0.00002 -0.29519 0.02421 -0.00004 3 1PY 0.26504 0.00010 0.01115 0.35443 -0.00042 4 1PZ -0.00003 0.11376 -0.00005 0.00069 0.55468 5 2 C 1S -0.06508 0.00001 0.03670 -0.01107 0.00002 6 1PX 0.23978 -0.00005 0.29519 0.02423 -0.00005 7 1PY -0.26503 -0.00009 0.01117 -0.35443 0.00050 8 1PZ 0.00002 -0.11376 -0.00003 0.00077 0.55468 9 3 C 1S 0.01805 -0.00002 0.02753 -0.00932 0.00003 10 1PX -0.10745 0.00009 -0.37388 -0.02903 -0.00001 11 1PY 0.03579 0.00009 0.09772 0.31377 -0.00040 12 1PZ -0.00002 -0.24341 -0.00008 0.00055 0.37710 13 4 C 1S 0.01805 -0.00003 -0.02753 -0.00932 0.00000 14 1PX -0.10745 0.00005 0.37387 -0.02901 0.00009 15 1PY -0.03578 0.00003 0.09774 -0.31377 0.00048 16 1PZ 0.00000 0.24342 -0.00007 0.00052 0.37710 17 5 H 1S 0.22235 0.00004 -0.24466 0.15140 -0.00021 18 6 H 1S 0.22234 0.00000 0.24466 0.15141 -0.00019 19 7 H 1S -0.01871 -0.00009 -0.06179 -0.28559 0.00038 20 8 H 1S -0.01871 -0.00002 0.06180 -0.28558 0.00039 21 9 C 1S 0.09145 -0.00002 -0.01185 -0.00081 -0.00001 22 1PX 0.31586 0.00003 -0.39003 0.06292 -0.00015 23 1PY -0.37475 0.00008 -0.02924 0.39134 -0.00052 24 1PZ -0.00003 0.49066 0.00007 -0.00032 -0.15971 25 10 H 1S -0.16804 0.30590 0.14914 0.07946 -0.11104 26 11 H 1S -0.16818 -0.30576 0.14919 0.07995 0.11083 27 12 C 1S 0.09145 0.00000 0.01185 -0.00081 0.00001 28 1PX 0.31584 -0.00001 0.39003 0.06294 -0.00003 29 1PY 0.37476 -0.00008 -0.02921 -0.39133 0.00056 30 1PZ -0.00001 -0.49066 0.00000 -0.00014 -0.15970 31 13 H 1S -0.16805 0.30590 -0.14913 0.07977 0.11082 32 14 H 1S -0.16816 -0.30576 -0.14920 0.07962 -0.11106 16 17 18 19 20 O V V V V Eigenvalues -- -0.32193 0.02192 0.08139 0.14676 0.15331 1 1 C 1S 0.00000 0.00000 -0.00001 -0.03005 0.01402 2 1PX 0.00000 -0.00001 -0.00001 -0.02228 0.11312 3 1PY 0.00004 -0.00004 -0.00003 0.19199 -0.01558 4 1PZ 0.42018 -0.41784 -0.55614 0.00002 0.00000 5 2 C 1S 0.00000 0.00000 0.00002 0.03005 0.01402 6 1PX 0.00003 0.00003 -0.00004 0.02226 0.11312 7 1PY -0.00001 -0.00001 0.00004 0.19199 0.01559 8 1PZ -0.42017 -0.41784 0.55615 -0.00002 0.00001 9 3 C 1S 0.00000 0.00000 -0.00001 0.07094 -0.19169 10 1PX 0.00003 -0.00004 0.00001 -0.09282 0.40145 11 1PY 0.00001 -0.00001 0.00001 0.16000 -0.15577 12 1PZ -0.50420 0.55933 -0.42642 -0.00001 0.00002 13 4 C 1S 0.00001 0.00000 -0.00001 -0.07094 -0.19169 14 1PX 0.00002 0.00003 0.00002 0.09279 0.40144 15 1PY 0.00007 0.00008 0.00006 0.16000 0.15579 16 1PZ 0.50420 0.55933 0.42642 -0.00008 -0.00004 17 5 H 1S -0.00001 -0.00002 0.00001 -0.06963 -0.16234 18 6 H 1S 0.00000 0.00000 0.00000 0.06963 -0.16234 19 7 H 1S 0.00000 0.00000 0.00002 0.16797 0.00621 20 8 H 1S 0.00000 -0.00001 -0.00001 -0.16797 0.00620 21 9 C 1S 0.00000 -0.00001 0.00000 -0.14034 0.13111 22 1PX -0.00002 0.00001 0.00001 0.08977 0.42611 23 1PY -0.00002 0.00002 0.00001 0.59530 0.10889 24 1PZ -0.17207 -0.02269 0.00039 0.00005 -0.00009 25 10 H 1S -0.14080 -0.07762 -0.06660 -0.06034 0.11740 26 11 H 1S 0.14074 0.07759 0.06656 -0.06039 0.11743 27 12 C 1S 0.00002 0.00002 0.00001 0.14034 0.13113 28 1PX 0.00000 0.00000 -0.00001 -0.08981 0.42613 29 1PY 0.00003 0.00004 0.00004 0.59531 -0.10885 30 1PZ 0.17206 -0.02269 -0.00039 0.00005 0.00002 31 13 H 1S -0.14079 0.07760 -0.06658 0.06034 0.11739 32 14 H 1S 0.14075 -0.07760 0.06657 0.06037 0.11745 21 22 23 24 25 V V V V V Eigenvalues -- 0.17130 0.18271 0.19652 0.21163 0.21650 1 1 C 1S -0.19893 -0.14149 -0.00005 -0.09574 -0.20539 2 1PX 0.05261 -0.12063 0.00007 0.43977 -0.00828 3 1PY 0.39365 0.39458 0.00000 -0.06821 -0.10530 4 1PZ -0.00003 -0.00003 0.02315 0.00000 0.00005 5 2 C 1S 0.19893 0.14149 0.00002 -0.09573 -0.20537 6 1PX -0.05262 0.12061 -0.00003 0.43976 -0.00829 7 1PY 0.39365 0.39459 0.00001 0.06822 0.10530 8 1PZ -0.00003 -0.00001 0.02315 0.00003 -0.00006 9 3 C 1S 0.10812 -0.15046 0.00003 0.35823 -0.07708 10 1PX -0.18659 0.35386 -0.00007 0.15046 0.07227 11 1PY 0.16106 0.01742 0.00002 0.18598 0.35119 12 1PZ 0.00001 0.00002 -0.07125 0.00001 0.00011 13 4 C 1S -0.10813 0.15047 -0.00003 0.35824 -0.07707 14 1PX 0.18659 -0.35387 0.00011 0.15048 0.07229 15 1PY 0.16107 0.01741 -0.00003 -0.18598 -0.35120 16 1PZ -0.00001 0.00000 -0.07125 0.00002 -0.00004 17 5 H 1S -0.09025 0.05934 -0.00003 -0.27884 0.20315 18 6 H 1S 0.09024 -0.05934 0.00001 -0.27885 0.20314 19 7 H 1S 0.08546 0.17124 0.00000 -0.09167 0.37515 20 8 H 1S -0.08546 -0.17124 0.00004 -0.09168 0.37515 21 9 C 1S 0.25093 -0.11259 0.00006 -0.07989 -0.20932 22 1PX 0.30569 -0.31889 0.00020 -0.10786 0.08383 23 1PY -0.23241 -0.09983 -0.00004 -0.04752 -0.08413 24 1PZ -0.00017 0.00012 0.44610 0.00004 0.00061 25 10 H 1S 0.04687 -0.04694 -0.38432 0.01991 0.18955 26 11 H 1S 0.04674 -0.04682 0.38431 0.01995 0.19054 27 12 C 1S -0.25092 0.11259 -0.00004 -0.07989 -0.20931 28 1PX -0.30567 0.31889 -0.00014 -0.10786 0.08382 29 1PY -0.23243 -0.09982 -0.00005 0.04752 0.08413 30 1PZ -0.00011 0.00009 0.44608 -0.00007 -0.00066 31 13 H 1S -0.04684 0.04694 0.38430 0.01988 0.18952 32 14 H 1S -0.04676 0.04682 -0.38431 0.01997 0.19056 26 27 28 29 30 V V V V V Eigenvalues -- 0.21911 0.22155 0.22896 0.23277 0.23633 1 1 C 1S -0.00022 -0.37420 0.09840 0.29214 -0.00429 2 1PX 0.00000 0.08415 0.09726 0.11994 0.11877 3 1PY -0.00017 -0.13212 0.09805 -0.08859 -0.16650 4 1PZ -0.03484 0.00002 -0.00001 0.00000 0.00002 5 2 C 1S -0.00036 0.37420 0.09842 -0.29213 0.00428 6 1PX 0.00004 -0.08416 0.09726 -0.11993 -0.11877 7 1PY 0.00014 -0.13212 -0.09805 -0.08860 -0.16649 8 1PZ 0.03484 -0.00001 0.00001 0.00000 0.00000 9 3 C 1S -0.00005 -0.30089 -0.20278 -0.13951 -0.20751 10 1PX 0.00016 -0.20582 0.03147 0.11682 -0.13385 11 1PY 0.00052 -0.04295 0.24004 0.26243 0.17068 12 1PZ -0.06854 -0.00001 0.00001 0.00001 0.00000 13 4 C 1S -0.00009 0.30088 -0.20278 0.13950 0.20751 14 1PX 0.00009 0.20582 0.03149 -0.11683 0.13385 15 1PY -0.00045 -0.04292 -0.24005 0.26241 0.17069 16 1PZ 0.06854 0.00000 0.00003 -0.00003 -0.00003 17 5 H 1S 0.00023 0.27822 -0.18794 -0.26396 -0.02048 18 6 H 1S 0.00028 -0.27821 -0.18796 0.26395 0.02049 19 7 H 1S 0.00050 0.18625 0.35222 0.31447 0.26571 20 8 H 1S 0.00048 -0.18627 0.35223 -0.31445 -0.26571 21 9 C 1S -0.00031 -0.19075 0.24606 -0.17604 0.33496 22 1PX 0.00002 0.05474 -0.12153 0.09299 -0.18605 23 1PY -0.00007 0.00076 0.15899 -0.12608 -0.00999 24 1PZ -0.47921 -0.00007 0.00001 0.00002 0.00003 25 10 H 1S 0.36390 0.15691 -0.23611 0.18210 -0.27396 26 11 H 1S -0.36333 0.15683 -0.23619 0.18218 -0.27397 27 12 C 1S -0.00031 0.19076 0.24606 0.17605 -0.33496 28 1PX 0.00008 -0.05474 -0.12152 -0.09299 0.18605 29 1PY 0.00007 0.00075 -0.15899 -0.12609 -0.00999 30 1PZ 0.47922 0.00003 -0.00002 -0.00004 0.00001 31 13 H 1S 0.36392 -0.15685 -0.23613 -0.18215 0.27396 32 14 H 1S -0.36334 -0.15691 -0.23615 -0.18214 0.27396 31 32 V V Eigenvalues -- 0.24188 0.24205 1 1 C 1S 0.06420 -0.31221 2 1PX -0.45476 -0.05303 3 1PY -0.14406 -0.23867 4 1PZ 0.00001 0.00002 5 2 C 1S -0.06396 -0.31227 6 1PX 0.45480 -0.05269 7 1PY -0.14422 0.23856 8 1PZ 0.00003 -0.00001 9 3 C 1S 0.15134 0.12765 10 1PX 0.07804 0.27275 11 1PY 0.28771 -0.00781 12 1PZ 0.00001 0.00002 13 4 C 1S -0.15143 0.12753 14 1PX -0.07825 0.27269 15 1PY 0.28770 0.00804 16 1PZ -0.00003 -0.00001 17 5 H 1S 0.34378 0.32806 18 6 H 1S -0.34402 0.32780 19 7 H 1S 0.13150 -0.08348 20 8 H 1S -0.13143 -0.08357 21 9 C 1S 0.07007 0.22616 22 1PX 0.11660 -0.06689 23 1PY -0.04581 0.13608 24 1PZ 0.00001 0.00001 25 10 H 1S 0.01300 -0.17803 26 11 H 1S 0.01306 -0.17806 27 12 C 1S -0.07025 0.22611 28 1PX -0.11654 -0.06697 29 1PY -0.04571 -0.13611 30 1PZ -0.00002 -0.00002 31 13 H 1S -0.01289 -0.17806 32 14 H 1S -0.01289 -0.17806 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10258 2 1PX 0.06314 1.04255 3 1PY 0.02557 0.03174 0.99230 4 1PZ 0.00000 -0.00001 0.00000 1.02873 5 2 C 1S 0.26254 -0.01218 -0.47394 0.00004 1.10257 6 1PX -0.01220 0.08340 0.00324 -0.00001 0.06315 7 1PY 0.47394 -0.00322 -0.67757 0.00007 -0.02557 8 1PZ -0.00002 0.00000 0.00004 0.27077 0.00001 9 3 C 1S 0.00175 0.00653 0.00402 0.00000 0.32204 10 1PX -0.00177 0.01109 0.01979 0.00000 0.42449 11 1PY -0.01020 -0.01025 0.01657 0.00000 0.27429 12 1PZ 0.00000 0.00001 0.00001 -0.00836 0.00003 13 4 C 1S 0.32204 -0.44663 0.25062 -0.00002 0.00175 14 1PX 0.42450 -0.40963 0.32468 0.00001 -0.00177 15 1PY -0.27427 0.32984 -0.07067 0.00012 0.01020 16 1PZ 0.00002 -0.00001 0.00009 0.94980 0.00000 17 5 H 1S 0.57127 0.71143 0.36306 -0.00005 -0.01851 18 6 H 1S -0.01851 0.00171 0.02302 0.00000 0.57127 19 7 H 1S 0.04853 -0.00242 -0.07784 0.00001 -0.01876 20 8 H 1S -0.01876 0.01861 -0.00664 0.00000 0.04853 21 9 C 1S 0.00135 0.01195 0.00413 -0.00001 -0.02568 22 1PX -0.00917 0.03002 -0.01278 0.00000 -0.02292 23 1PY 0.00205 0.01699 0.00748 0.00000 0.01192 24 1PZ 0.00000 0.00000 -0.00001 -0.07258 0.00001 25 10 H 1S 0.02257 -0.02598 0.01729 -0.09580 0.00517 26 11 H 1S 0.02259 -0.02600 0.01731 0.09575 0.00517 27 12 C 1S -0.02568 0.01441 0.01342 0.00002 0.00135 28 1PX -0.02292 0.00280 0.02900 0.00000 -0.00917 29 1PY -0.01192 0.01853 -0.01845 0.00004 -0.00205 30 1PZ 0.00000 0.00000 0.00000 -0.00666 0.00000 31 13 H 1S 0.00517 -0.00168 -0.00183 -0.00166 0.02258 32 14 H 1S 0.00517 -0.00168 -0.00183 0.00165 0.02258 6 7 8 9 10 6 1PX 1.04255 7 1PY -0.03174 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S -0.44662 -0.25064 -0.00002 1.11250 10 1PX -0.40961 -0.32470 -0.00008 -0.01005 0.97386 11 1PY -0.32985 -0.07070 -0.00002 -0.06064 0.00676 12 1PZ -0.00009 0.00001 0.94980 0.00000 0.00000 13 4 C 1S 0.00653 -0.00402 0.00000 -0.02616 0.01088 14 1PX 0.01109 -0.01979 0.00001 0.01088 -0.03143 15 1PY 0.01025 0.01657 0.00000 0.01827 -0.00833 16 1PZ 0.00000 -0.00001 -0.00836 0.00000 0.00003 17 5 H 1S 0.00171 -0.02302 0.00000 0.03735 0.04623 18 6 H 1S 0.71145 -0.36303 0.00005 -0.01945 -0.01051 19 7 H 1S 0.01861 0.00664 0.00000 0.56957 -0.01258 20 8 H 1S -0.00242 0.07784 0.00000 0.01054 -0.00390 21 9 C 1S 0.01441 -0.01342 -0.00001 0.00296 -0.00122 22 1PX 0.00280 -0.02900 0.00000 -0.00706 0.01157 23 1PY -0.01853 -0.01845 0.00001 0.00331 -0.01653 24 1PZ 0.00000 0.00001 -0.00666 0.00000 0.00000 25 10 H 1S -0.00168 0.00183 0.00166 0.02162 -0.02966 26 11 H 1S -0.00168 0.00183 -0.00165 0.02164 -0.02968 27 12 C 1S 0.01195 -0.00413 0.00000 0.23170 -0.37840 28 1PX 0.03002 0.01278 0.00001 0.44980 -0.56684 29 1PY -0.01699 0.00748 0.00000 -0.18182 0.27384 30 1PZ 0.00001 0.00000 -0.07258 0.00004 -0.00006 31 13 H 1S -0.02599 -0.01730 0.09578 -0.00224 -0.00185 32 14 H 1S -0.02598 -0.01731 -0.09577 -0.00224 -0.00186 11 12 13 14 15 11 1PY 1.05132 12 1PZ 0.00000 0.99108 13 4 C 1S -0.01827 0.00000 1.11250 14 1PX 0.00833 -0.00002 -0.01005 0.97386 15 1PY 0.01083 -0.00003 0.06064 -0.00676 1.05132 16 1PZ 0.00001 -0.26279 -0.00001 0.00000 0.00000 17 5 H 1S 0.02671 0.00002 -0.01945 -0.01051 0.01494 18 6 H 1S -0.01494 0.00000 0.03735 0.04623 -0.02670 19 7 H 1S -0.80054 -0.00001 0.01054 -0.00390 -0.00475 20 8 H 1S 0.00475 0.00000 0.56957 -0.01260 0.80054 21 9 C 1S -0.00766 0.00000 0.23170 -0.37840 -0.21375 22 1PX 0.00752 0.00001 0.44979 -0.56682 -0.33506 23 1PY 0.02034 0.00000 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0.00000 0.00947 0.04502 -0.02293 0.03336 28 1PX -0.00001 0.00600 0.07872 -0.02968 0.00262 29 1PY -0.00001 0.00335 -0.03042 0.00649 0.06593 30 1PZ 0.02359 0.00000 0.00001 -0.00001 0.00001 31 13 H 1S -0.02511 0.00570 -0.00563 -0.00131 -0.00625 32 14 H 1S 0.02512 0.00570 -0.00563 -0.00132 -0.00626 21 22 23 24 25 21 9 C 1S 1.08219 22 1PX -0.04192 1.03495 23 1PY 0.01910 -0.03023 0.99709 24 1PZ 0.00001 0.00002 -0.00001 1.14168 25 10 H 1S 0.50339 -0.41238 0.25741 0.68806 0.86164 26 11 H 1S 0.50341 -0.41273 0.25762 -0.68777 0.02312 27 12 C 1S 0.20152 0.03430 -0.44142 -0.00007 -0.00601 28 1PX 0.03429 0.08710 -0.03390 0.00000 -0.00517 29 1PY 0.44142 0.03392 -0.74295 -0.00012 -0.00619 30 1PZ 0.00006 0.00000 -0.00011 0.06027 -0.00921 31 13 H 1S -0.00601 -0.00517 0.00619 0.00921 0.04069 32 14 H 1S -0.00602 -0.00518 0.00619 -0.00920 -0.02758 26 27 28 29 30 26 11 H 1S 0.86165 27 12 C 1S -0.00602 1.08219 28 1PX -0.00518 -0.04192 1.03495 29 1PY -0.00620 -0.01910 0.03023 0.99709 30 1PZ 0.00920 -0.00001 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0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04255 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.11250 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97386 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.11250 14 1PX 0.00000 0.00000 0.00000 0.97386 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05132 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99108 17 5 H 1S 0.00000 0.85896 18 6 H 1S 0.00000 0.00000 0.85896 19 7 H 1S 0.00000 0.00000 0.00000 0.86695 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08219 22 1PX 0.00000 1.03495 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14168 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86164 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86165 27 12 C 1S 0.00000 1.08219 28 1PX 0.00000 0.00000 1.03495 29 1PY 0.00000 0.00000 0.00000 0.99709 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14168 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86164 32 14 H 1S 0.00000 0.86164 Gross orbital populations: 1 1 1 C 1S 1.10258 2 1PX 1.04255 3 1PY 0.99230 4 1PZ 1.02873 5 2 C 1S 1.10257 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.11250 10 1PX 0.97386 11 1PY 1.05132 12 1PZ 0.99108 13 4 C 1S 1.11250 14 1PX 0.97386 15 1PY 1.05132 16 1PZ 0.99108 17 5 H 1S 0.85896 18 6 H 1S 0.85896 19 7 H 1S 0.86695 20 8 H 1S 0.86695 21 9 C 1S 1.08219 22 1PX 1.03495 23 1PY 0.99709 24 1PZ 1.14168 25 10 H 1S 0.86164 26 11 H 1S 0.86165 27 12 C 1S 1.08219 28 1PX 1.03495 29 1PY 0.99709 30 1PZ 1.14168 31 13 H 1S 0.86164 32 14 H 1S 0.86164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128748 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858963 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866951 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255911 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861646 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861640 0.000000 14 H 0.000000 0.861644 Mulliken charges: 1 1 C -0.166146 2 C -0.166146 3 C -0.128748 4 C -0.128747 5 H 0.141037 6 H 0.141037 7 H 0.133049 8 H 0.133049 9 C -0.255911 10 H 0.138362 11 H 0.138354 12 C -0.255910 13 H 0.138360 14 H 0.138356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025108 2 C -0.025108 3 C 0.004302 4 C 0.004303 9 C 0.020806 12 C 0.020807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8433 Y= 0.0000 Z= 0.0000 Tot= 0.8433 N-N= 1.326245875075D+02 E-N=-2.257179882191D+02 KE=-1.967243705996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071428 -1.079910 2 O -0.953790 -0.963439 3 O -0.949343 -0.950582 4 O -0.798424 -0.790392 5 O -0.760394 -0.751744 6 O -0.631741 -0.617122 7 O -0.588387 -0.618615 8 O -0.572728 -0.574495 9 O -0.534293 -0.461570 10 O -0.511270 -0.498042 11 O -0.484526 -0.473020 12 O -0.460579 -0.478155 13 O -0.428052 -0.412342 14 O -0.417011 -0.408644 15 O -0.413764 -0.414136 16 O -0.321933 -0.344011 17 V 0.021924 -0.264834 18 V 0.081391 -0.224232 19 V 0.146757 -0.178878 20 V 0.153307 -0.187411 21 V 0.171302 -0.182275 22 V 0.182707 -0.160276 23 V 0.196520 -0.237281 24 V 0.211632 -0.179246 25 V 0.216504 -0.223722 26 V 0.219110 -0.211366 27 V 0.221553 -0.227485 28 V 0.228959 -0.227949 29 V 0.232771 -0.216128 30 V 0.236328 -0.211976 31 V 0.241875 -0.158244 32 V 0.242050 -0.192540 Total kinetic energy from orbitals=-1.967243705996D+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 0.000061122 0.000235141 -0.000000606 2 6 0.000063105 -0.000234172 -0.000001171 3 6 -0.000078520 0.000020694 -0.000000526 4 6 -0.000075167 -0.000021119 -0.000000332 5 1 0.000029562 -0.000050598 -0.000000795 6 1 0.000029751 0.000050836 0.000000527 7 1 -0.000004632 -0.000009659 0.000001530 8 1 -0.000004699 0.000009375 0.000001158 9 6 -0.000149253 0.000010612 0.000003889 10 1 0.000069435 -0.000032447 0.000003743 11 1 0.000069051 -0.000032548 -0.000006619 12 6 -0.000146988 -0.000010583 -0.000000090 13 1 0.000069343 0.000032974 -0.000005561 14 1 0.000067892 0.000031494 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235141 RMS 0.000069881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170945 RMS 0.000034080 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01280 0.01469 0.01679 0.02035 Eigenvalues --- 0.02043 0.02381 0.03476 0.03526 0.05371 Eigenvalues --- 0.05659 0.09921 0.09930 0.10068 0.12546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21969 Eigenvalues --- 0.21995 0.22000 0.27830 0.31396 0.32197 Eigenvalues --- 0.32513 0.32514 0.32514 0.32514 0.34955 Eigenvalues --- 0.34955 0.35060 0.35060 0.35988 0.54233 Eigenvalues --- 0.55981 RFO step: Lambda=-4.30291738D-07 EMin= 4.45429505D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019121 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 0.00017 0.00000 0.00046 0.00046 2.76250 R2 2.53444 0.00007 0.00000 0.00012 0.00012 2.53457 R3 2.05578 0.00000 0.00000 0.00001 0.00001 2.05579 R4 2.53444 0.00007 0.00000 0.00013 0.00013 2.53457 R5 2.05578 0.00000 0.00000 0.00001 0.00001 2.05579 R6 2.05749 0.00001 0.00000 0.00003 0.00003 2.05751 R7 2.83331 0.00001 0.00000 0.00003 0.00003 2.83334 R8 2.05749 0.00001 0.00000 0.00003 0.00003 2.05751 R9 2.83331 0.00001 0.00000 0.00003 0.00003 2.83334 R10 2.09915 -0.00004 0.00000 -0.00013 -0.00013 2.09902 R11 2.09913 -0.00004 0.00000 -0.00012 -0.00012 2.09900 R12 2.91588 -0.00005 0.00000 -0.00018 -0.00018 2.91570 R13 2.09914 -0.00004 0.00000 -0.00013 -0.00013 2.09901 R14 2.09914 -0.00004 0.00000 -0.00013 -0.00013 2.09901 A1 2.11143 -0.00004 0.00000 -0.00015 -0.00015 2.11128 A2 2.04087 -0.00004 0.00000 -0.00030 -0.00030 2.04057 A3 2.13088 0.00008 0.00000 0.00045 0.00045 2.13133 A4 2.11143 -0.00004 0.00000 -0.00015 -0.00015 2.11128 A5 2.04087 -0.00004 0.00000 -0.00030 -0.00030 2.04057 A6 2.13088 0.00008 0.00000 0.00045 0.00045 2.13133 A7 2.12683 -0.00001 0.00000 -0.00004 -0.00004 2.12680 A8 2.15287 0.00002 0.00000 0.00013 0.00013 2.15300 A9 2.00348 -0.00001 0.00000 -0.00010 -0.00010 2.00339 A10 2.12683 -0.00001 0.00000 -0.00004 -0.00004 2.12679 A11 2.15287 0.00002 0.00000 0.00013 0.00013 2.15300 A12 2.00349 -0.00001 0.00000 -0.00010 -0.00010 2.00339 A13 1.89299 -0.00002 0.00000 -0.00022 -0.00022 1.89277 A14 1.89306 -0.00002 0.00000 -0.00024 -0.00024 1.89282 A15 2.01889 0.00002 0.00000 0.00002 0.00002 2.01890 A16 1.84109 0.00004 0.00000 0.00066 0.00066 1.84175 A17 1.90478 -0.00001 0.00000 -0.00007 -0.00007 1.90471 A18 1.90480 -0.00001 0.00000 -0.00009 -0.00009 1.90471 A19 2.01888 0.00002 0.00000 0.00002 0.00002 2.01890 A20 1.89302 -0.00002 0.00000 -0.00023 -0.00023 1.89279 A21 1.89302 -0.00002 0.00000 -0.00022 -0.00022 1.89280 A22 1.90480 -0.00001 0.00000 -0.00008 -0.00008 1.90472 A23 1.90477 -0.00001 0.00000 -0.00007 -0.00007 1.90470 A24 1.84110 0.00004 0.00000 0.00065 0.00065 1.84175 D1 0.00009 0.00000 0.00000 0.00003 0.00003 0.00011 D2 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14150 D3 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D4 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D5 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D6 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D7 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D8 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D9 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D10 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D11 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D14 2.14578 -0.00001 0.00000 -0.00034 -0.00034 2.14544 D15 -2.14607 0.00001 0.00000 0.00019 0.00019 -2.14588 D16 3.14146 0.00000 0.00000 -0.00007 -0.00007 3.14139 D17 -0.99578 -0.00001 0.00000 -0.00034 -0.00034 -0.99612 D18 0.99555 0.00001 0.00000 0.00019 0.00019 0.99574 D19 2.14554 -0.00001 0.00000 -0.00024 -0.00024 2.14530 D20 -2.14632 0.00001 0.00000 0.00030 0.00030 -2.14602 D21 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00034 D22 -0.99601 -0.00001 0.00000 -0.00024 -0.00024 -0.99625 D23 0.99531 0.00001 0.00000 0.00029 0.00029 0.99561 D24 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D25 0.00035 0.00000 0.00000 0.00004 0.00004 0.00039 D26 -2.13937 0.00002 0.00000 0.00040 0.00040 -2.13897 D27 2.14004 -0.00002 0.00000 -0.00029 -0.00029 2.13975 D28 -2.13931 0.00002 0.00000 0.00037 0.00037 -2.13894 D29 2.00416 0.00004 0.00000 0.00073 0.00073 2.00489 D30 0.00038 0.00000 0.00000 0.00004 0.00004 0.00042 D31 2.14011 -0.00002 0.00000 -0.00033 -0.00033 2.13978 D32 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D33 -2.00338 -0.00004 0.00000 -0.00066 -0.00066 -2.00404 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.151429D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3412 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3412 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4993 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4993 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1108 -DE/DX = 0.0 ! ! R12 R(9,12) 1.543 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1108 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1108 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.9762 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9333 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.0905 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9763 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9333 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.0904 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 121.8586 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.3502 -DE/DX = 0.0 ! ! A9 A(7,3,12) 114.7912 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.8585 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.3502 -DE/DX = 0.0 ! ! A12 A(8,4,9) 114.7913 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4603 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4643 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.6736 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4867 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1356 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1369 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.6735 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.462 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4622 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1372 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.1353 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.4872 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0049 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.998 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9931 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.004 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.9949 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0075 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.003 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9946 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9947 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0033 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0023 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 179.9998 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0095 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 122.9441 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -122.9609 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9924 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -57.0539 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 57.041 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 122.9306 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -122.975 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0197 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -57.0672 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 57.0273 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9825 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0198 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.5769 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.6153 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.5735 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.8298 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.022 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.6194 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0227 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -114.7851 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133555 1.421083 -0.000074 5 1 0 2.253328 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116861 -2.509724 -0.000021 8 1 0 0.116771 2.509729 -0.000222 9 6 0 -1.217738 0.771487 0.000118 10 1 0 -1.782866 1.135488 0.884460 11 1 0 -1.783322 1.135752 -0.883807 12 6 0 -1.217711 -0.771530 -0.000095 13 1 0 -1.782934 -1.135577 -0.884348 14 1 0 -1.783163 -1.135787 0.883924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341169 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088775 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493794 9 C 2.501528 2.917693 2.575554 1.499322 3.500386 10 H 3.216895 3.696975 3.315294 2.129938 4.132921 11 H 3.217171 3.697362 3.315587 2.129980 4.133187 12 C 2.917693 2.501529 1.499325 2.575553 4.003580 13 H 3.697062 3.216983 2.129957 3.315325 4.758051 14 H 3.697267 3.217075 2.129959 3.315546 4.758300 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191438 0.000000 10 H 4.757957 4.204621 2.505957 1.110823 0.000000 11 H 4.758405 4.204910 2.505771 1.110809 1.768267 12 C 3.500386 2.191438 3.542245 1.543017 2.176822 13 H 4.133014 2.505900 4.204618 2.176837 2.878614 14 H 4.133084 2.505824 4.204908 2.176812 2.271275 11 12 13 14 11 H 0.000000 12 C 2.176830 0.000000 13 H 2.271329 1.110815 0.000000 14 H 2.878326 1.110814 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133554 1.421083 -0.000074 5 1 0 2.253327 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116862 -2.509724 -0.000021 8 1 0 0.116770 2.509729 -0.000222 9 6 0 -1.217738 0.771486 0.000118 10 1 0 -1.782866 1.135487 0.884460 11 1 0 -1.783322 1.135751 -0.883807 12 6 0 -1.217711 -0.771531 -0.000095 13 1 0 -1.782934 -1.135578 -0.884348 14 1 0 -1.783163 -1.135788 0.883924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723268 4.9687294 2.5911028 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H8|LLT15|17-Oct-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,1.28346,0.730827,-0.000023|C,1.283486 ,-0.730781,0.000066|C,0.133608,-1.421078,0.|C,0.133555,1.421083,-0.000 074|H,2.253328,1.223599,-0.000079|H,2.253371,-1.22352,0.000138|H,0.116 861,-2.509724,-0.000021|H,0.116771,2.509729,-0.000222|C,-1.217738,0.77 1487,0.000118|H,-1.782866,1.135488,0.88446|H,-1.783322,1.135752,-0.883 807|C,-1.217711,-0.77153,-0.000095|H,-1.782934,-1.135577,-0.884348|H,- 1.783163,-1.135787,0.883924||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 317117|RMSD=4.482e-009|RMSF=6.988e-005|Dipole=-0.3317855,-0.0000045,0. 000015|PG=C01 [X(C6H8)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:00:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.28346,0.730827,-0.000023 C,0,1.283486,-0.730781,0.000066 C,0,0.133608,-1.421078,0. C,0,0.133555,1.421083,-0.000074 H,0,2.253328,1.223599,-0.000079 H,0,2.253371,-1.22352,0.000138 H,0,0.116861,-2.509724,-0.000021 H,0,0.116771,2.509729,-0.000222 C,0,-1.217738,0.771487,0.000118 H,0,-1.782866,1.135488,0.88446 H,0,-1.783322,1.135752,-0.883807 C,0,-1.217711,-0.77153,-0.000095 H,0,-1.782934,-1.135577,-0.884348 H,0,-1.783163,-1.135787,0.883924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3412 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3412 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0888 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4993 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4993 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1108 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1108 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.543 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1108 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1108 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.9762 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9333 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.0905 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9763 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.9333 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.0904 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.8586 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.3502 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 114.7912 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 121.8585 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 123.3502 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 114.7913 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.4603 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 108.4643 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 115.6736 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.4867 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.1356 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.1369 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 115.6735 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.462 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 108.4622 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.1372 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.1353 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.4872 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0049 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.998 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.9931 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.004 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.9949 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.0075 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.003 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -179.9946 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.9947 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -0.0033 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0023 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) 179.9998 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -0.0095 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 122.9441 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -122.9609 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 179.9924 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -57.0539 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 57.041 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 122.9306 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -122.975 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -0.0197 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -57.0672 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 57.0273 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 179.9825 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 0.0198 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -122.5769 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 122.6153 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -122.5735 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 114.8298 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 0.022 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 122.6194 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 0.0227 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -114.7851 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 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133555 1.421083 -0.000074 5 1 0 2.253328 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116861 -2.509724 -0.000021 8 1 0 0.116771 2.509729 -0.000222 9 6 0 -1.217738 0.771487 0.000118 10 1 0 -1.782866 1.135488 0.884460 11 1 0 -1.783322 1.135752 -0.883807 12 6 0 -1.217711 -0.771530 -0.000095 13 1 0 -1.782934 -1.135577 -0.884348 14 1 0 -1.783163 -1.135787 0.883924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341169 2.439848 2.842161 0.000000 5 H 1.087873 2.181787 3.389326 2.128952 0.000000 6 H 2.181788 1.087873 2.128949 3.389328 2.447119 7 H 3.444143 2.127358 1.088775 3.930842 4.301417 8 H 2.127359 3.444144 3.930843 1.088775 2.493794 9 C 2.501528 2.917693 2.575554 1.499322 3.500386 10 H 3.216895 3.696975 3.315294 2.129938 4.132921 11 H 3.217171 3.697362 3.315587 2.129980 4.133187 12 C 2.917693 2.501529 1.499325 2.575553 4.003580 13 H 3.697062 3.216983 2.129957 3.315325 4.758051 14 H 3.697267 3.217075 2.129959 3.315546 4.758300 6 7 8 9 10 6 H 0.000000 7 H 2.493791 0.000000 8 H 4.301419 5.019453 0.000000 9 C 4.003580 3.542245 2.191438 0.000000 10 H 4.757957 4.204621 2.505957 1.110823 0.000000 11 H 4.758405 4.204910 2.505771 1.110809 1.768267 12 C 3.500386 2.191438 3.542245 1.543017 2.176822 13 H 4.133014 2.505900 4.204618 2.176837 2.878614 14 H 4.133084 2.505824 4.204908 2.176812 2.271275 11 12 13 14 11 H 0.000000 12 C 2.176830 0.000000 13 H 2.271329 1.110815 0.000000 14 H 2.878326 1.110814 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133554 1.421083 -0.000074 5 1 0 2.253327 1.223599 -0.000079 6 1 0 2.253371 -1.223520 0.000138 7 1 0 0.116862 -2.509724 -0.000021 8 1 0 0.116770 2.509729 -0.000222 9 6 0 -1.217738 0.771486 0.000118 10 1 0 -1.782866 1.135487 0.884460 11 1 0 -1.783322 1.135751 -0.883807 12 6 0 -1.217711 -0.771531 -0.000095 13 1 0 -1.782934 -1.135578 -0.884348 14 1 0 -1.783163 -1.135788 0.883924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0723268 4.9687294 2.5911028 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.425387229373 1.381063266535 -0.000043334856 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.425437193127 -1.380975567085 0.000124850770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.252483079307 -2.685448501104 0.000000128845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.252381308150 2.685457414434 -0.000139710889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.258171854299 2.312267943826 -0.000149159520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.258254503626 -2.312116780730 0.000260911051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.220836454618 -4.742691306285 -0.000039555404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.220663525878 4.742700200554 -0.000419390357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.301192017862 1.457898109252 0.000223116529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.369129374809 2.145759990093 1.671387304337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.369991090076 2.146258877533 -1.670153055482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.301140118104 -1.457981439119 -0.000179395138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.369256585163 -2.145930889928 -1.671175397320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.369689332328 -2.146327732546 1.670374411130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6245875075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317116727857E-01 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.00D-01 Max=3.30D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.19D-02 Max=2.59D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.37D-03 Max=4.97D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=6.95D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.39D-05 Max=4.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.25D-05 Max=6.34D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.61D-06 Max=8.16D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=2.12D-07 Max=1.16D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.39D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.32D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07143 -0.95379 -0.94934 -0.79842 -0.76039 Alpha occ. eigenvalues -- -0.63174 -0.58839 -0.57273 -0.53429 -0.51127 Alpha occ. eigenvalues -- -0.48453 -0.46058 -0.42805 -0.41701 -0.41376 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02192 0.08139 0.14676 0.15331 0.17130 Alpha virt. eigenvalues -- 0.18271 0.19652 0.21163 0.21650 0.21911 Alpha virt. eigenvalues -- 0.22155 0.22896 0.23277 0.23633 0.24188 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07143 -0.95379 -0.94934 -0.79842 -0.76039 1 1 C 1S 0.35160 0.40838 0.26494 0.28539 -0.21212 2 1PX -0.12023 0.01726 -0.10937 0.00259 -0.23551 3 1PY -0.04446 -0.07205 0.18065 0.18101 0.24125 4 1PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00002 5 2 C 1S 0.35160 0.40841 -0.26489 -0.28539 -0.21213 6 1PX -0.12024 0.01725 0.10937 -0.00260 -0.23550 7 1PY 0.04445 0.07203 0.18067 0.18101 -0.24125 8 1PZ -0.00001 -0.00001 0.00000 -0.00001 -0.00001 9 3 C 1S 0.36658 0.07014 -0.46929 -0.03198 0.36135 10 1PX 0.00528 0.23097 -0.02854 -0.31994 -0.01807 11 1PY 0.11766 0.03200 -0.00222 -0.01516 -0.14641 12 1PZ 0.00000 0.00001 0.00000 -0.00003 0.00000 13 4 C 1S 0.36658 0.07009 0.46930 0.03197 0.36135 14 1PX 0.00528 0.23097 0.02856 0.31994 -0.01808 15 1PY -0.11766 -0.03199 -0.00223 -0.01515 0.14641 16 1PZ 0.00002 -0.00001 0.00001 -0.00003 -0.00002 17 5 H 1S 0.10573 0.17939 0.11329 0.17626 -0.15811 18 6 H 1S 0.10574 0.17940 -0.11327 -0.17626 -0.15811 19 7 H 1S 0.11733 0.01439 -0.21506 -0.00126 0.25263 20 8 H 1S 0.11733 0.01437 0.21506 0.00126 0.25263 21 9 C 1S 0.37037 -0.39386 0.23463 -0.35696 -0.14205 22 1PX 0.08178 0.07855 0.08397 0.03537 0.19115 23 1PY -0.05289 0.07245 0.14141 -0.19595 0.16569 24 1PZ -0.00001 0.00000 0.00000 -0.00003 -0.00002 25 10 H 1S 0.14158 -0.18643 0.10716 -0.20497 -0.08947 26 11 H 1S 0.14157 -0.18645 0.10716 -0.20498 -0.08948 27 12 C 1S 0.37037 -0.39383 -0.23467 0.35696 -0.14204 28 1PX 0.08178 0.07856 -0.08396 -0.03537 0.19116 29 1PY 0.05289 -0.07246 0.14140 -0.19595 -0.16568 30 1PZ 0.00001 -0.00001 0.00000 -0.00003 -0.00001 31 13 H 1S 0.14157 -0.18642 -0.10718 0.20498 -0.08947 32 14 H 1S 0.14157 -0.18643 -0.10718 0.20498 -0.08948 6 7 8 9 10 O O O O O Eigenvalues -- -0.63174 -0.58839 -0.57273 -0.53429 -0.51127 1 1 C 1S -0.03843 -0.23705 -0.00021 -0.00593 -0.02893 2 1PX -0.32849 -0.19215 -0.00020 -0.21281 0.32211 3 1PY -0.19150 -0.11182 -0.00005 0.34578 0.02554 4 1PZ 0.00002 -0.00010 0.13116 -0.00005 -0.00003 5 2 C 1S -0.03842 0.23705 0.00020 -0.00593 0.02893 6 1PX -0.32849 0.19216 0.00021 -0.21280 -0.32212 7 1PY 0.19149 -0.11181 -0.00013 -0.34579 0.02553 8 1PZ -0.00001 -0.00008 0.13116 0.00000 -0.00001 9 3 C 1S -0.02598 -0.23863 -0.00021 -0.02493 0.07549 10 1PX -0.02052 0.08685 0.00004 0.41121 0.02858 11 1PY 0.35078 0.20791 0.00014 0.03226 0.46100 12 1PZ 0.00001 -0.00015 0.19966 0.00004 0.00003 13 4 C 1S -0.02598 0.23863 0.00021 -0.02493 -0.07549 14 1PX -0.02050 -0.08686 -0.00001 0.41122 -0.02860 15 1PY -0.35078 0.20791 0.00019 -0.03224 0.46100 16 1PZ 0.00004 -0.00021 0.19966 -0.00005 -0.00007 17 5 H 1S -0.26463 -0.27004 -0.00025 -0.03177 0.20258 18 6 H 1S -0.26463 0.27005 0.00028 -0.03177 -0.20258 19 7 H 1S -0.24083 -0.26607 -0.00021 -0.04556 -0.30469 20 8 H 1S -0.24083 0.26607 0.00022 -0.04556 0.30469 21 9 C 1S -0.00958 -0.18895 -0.00017 0.00278 -0.04294 22 1PX 0.22622 0.20497 0.00023 -0.27608 -0.18581 23 1PY -0.15308 -0.06441 -0.00012 -0.28722 0.01195 24 1PZ 0.00001 -0.00051 0.52438 -0.00004 0.00003 25 10 H 1S -0.11632 -0.17500 0.28966 0.03565 0.05161 26 11 H 1S -0.11641 -0.17452 -0.28991 0.03573 0.05163 27 12 C 1S -0.00958 0.18895 0.00016 0.00278 0.04294 28 1PX 0.22621 -0.20497 -0.00023 -0.27609 0.18581 29 1PY 0.15309 -0.06441 -0.00013 0.28721 0.01194 30 1PZ 0.00003 -0.00048 0.52439 0.00003 0.00010 31 13 H 1S -0.11635 0.17500 -0.28964 0.03568 -0.05166 32 14 H 1S -0.11637 0.17452 0.28993 0.03571 -0.05157 11 12 13 14 15 O O O O O Eigenvalues -- -0.48453 -0.46058 -0.42805 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0.00011 13 4 C 1S -0.10813 0.15047 -0.00003 0.35824 -0.07707 14 1PX 0.18659 -0.35387 0.00011 0.15048 0.07229 15 1PY 0.16107 0.01741 -0.00003 -0.18598 -0.35120 16 1PZ -0.00001 0.00000 -0.07125 0.00002 -0.00004 17 5 H 1S -0.09025 0.05934 -0.00003 -0.27884 0.20315 18 6 H 1S 0.09024 -0.05934 0.00001 -0.27885 0.20314 19 7 H 1S 0.08546 0.17124 0.00000 -0.09167 0.37515 20 8 H 1S -0.08546 -0.17124 0.00004 -0.09168 0.37515 21 9 C 1S 0.25093 -0.11259 0.00006 -0.07989 -0.20932 22 1PX 0.30569 -0.31889 0.00020 -0.10786 0.08383 23 1PY -0.23241 -0.09983 -0.00004 -0.04752 -0.08413 24 1PZ -0.00017 0.00012 0.44610 0.00004 0.00061 25 10 H 1S 0.04687 -0.04694 -0.38432 0.01991 0.18955 26 11 H 1S 0.04674 -0.04682 0.38431 0.01995 0.19054 27 12 C 1S -0.25092 0.11259 -0.00004 -0.07989 -0.20931 28 1PX -0.30567 0.31889 -0.00014 -0.10786 0.08382 29 1PY -0.23243 -0.09982 -0.00005 0.04752 0.08413 30 1PZ -0.00011 0.00009 0.44608 -0.00007 -0.00066 31 13 H 1S -0.04684 0.04694 0.38430 0.01988 0.18952 32 14 H 1S 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0.00000 0.00947 0.04502 -0.02293 0.03336 28 1PX -0.00001 0.00600 0.07872 -0.02968 0.00262 29 1PY -0.00001 0.00335 -0.03042 0.00649 0.06593 30 1PZ 0.02359 0.00000 0.00001 -0.00001 0.00001 31 13 H 1S -0.02511 0.00570 -0.00563 -0.00131 -0.00625 32 14 H 1S 0.02512 0.00570 -0.00563 -0.00132 -0.00626 21 22 23 24 25 21 9 C 1S 1.08219 22 1PX -0.04192 1.03495 23 1PY 0.01910 -0.03023 0.99709 24 1PZ 0.00001 0.00002 -0.00001 1.14168 25 10 H 1S 0.50339 -0.41238 0.25741 0.68806 0.86164 26 11 H 1S 0.50341 -0.41273 0.25762 -0.68777 0.02312 27 12 C 1S 0.20152 0.03430 -0.44142 -0.00007 -0.00601 28 1PX 0.03429 0.08710 -0.03390 0.00000 -0.00517 29 1PY 0.44142 0.03392 -0.74295 -0.00012 -0.00619 30 1PZ 0.00006 0.00000 -0.00011 0.06027 -0.00921 31 13 H 1S -0.00601 -0.00517 0.00619 0.00921 0.04069 32 14 H 1S -0.00602 -0.00518 0.00619 -0.00920 -0.02758 26 27 28 29 30 26 11 H 1S 0.86165 27 12 C 1S -0.00602 1.08219 28 1PX -0.00518 -0.04192 1.03495 29 1PY -0.00620 -0.01910 0.03023 0.99709 30 1PZ 0.00920 -0.00001 -0.00001 -0.00001 1.14168 31 13 H 1S -0.02758 0.50340 -0.41245 -0.25745 -0.68800 32 14 H 1S 0.04066 0.50340 -0.41263 -0.25762 0.68783 31 32 31 13 H 1S 0.86164 32 14 H 1S 0.02312 0.86164 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10258 2 1PX 0.00000 1.04255 3 1PY 0.00000 0.00000 0.99230 4 1PZ 0.00000 0.00000 0.00000 1.02873 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10257 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04255 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.11250 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97386 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05132 12 1PZ 0.00000 0.99108 13 4 C 1S 0.00000 0.00000 1.11250 14 1PX 0.00000 0.00000 0.00000 0.97386 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05132 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99108 17 5 H 1S 0.00000 0.85896 18 6 H 1S 0.00000 0.00000 0.85896 19 7 H 1S 0.00000 0.00000 0.00000 0.86695 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08219 22 1PX 0.00000 1.03495 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14168 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86164 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86165 27 12 C 1S 0.00000 1.08219 28 1PX 0.00000 0.00000 1.03495 29 1PY 0.00000 0.00000 0.00000 0.99709 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.14168 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86164 32 14 H 1S 0.00000 0.86164 Gross orbital populations: 1 1 1 C 1S 1.10258 2 1PX 1.04255 3 1PY 0.99230 4 1PZ 1.02873 5 2 C 1S 1.10257 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.11250 10 1PX 0.97386 11 1PY 1.05132 12 1PZ 0.99108 13 4 C 1S 1.11250 14 1PX 0.97386 15 1PY 1.05132 16 1PZ 0.99108 17 5 H 1S 0.85896 18 6 H 1S 0.85896 19 7 H 1S 0.86695 20 8 H 1S 0.86695 21 9 C 1S 1.08219 22 1PX 1.03495 23 1PY 0.99709 24 1PZ 1.14168 25 10 H 1S 0.86164 26 11 H 1S 0.86165 27 12 C 1S 1.08219 28 1PX 1.03495 29 1PY 0.99709 30 1PZ 1.14168 31 13 H 1S 0.86164 32 14 H 1S 0.86164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128748 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128747 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858963 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866951 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255911 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861646 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.861640 0.000000 14 H 0.000000 0.861644 Mulliken charges: 1 1 C -0.166146 2 C -0.166146 3 C -0.128748 4 C -0.128747 5 H 0.141037 6 H 0.141037 7 H 0.133049 8 H 0.133049 9 C -0.255911 10 H 0.138362 11 H 0.138354 12 C -0.255910 13 H 0.138360 14 H 0.138356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025108 2 C -0.025108 3 C 0.004302 4 C 0.004303 9 C 0.020806 12 C 0.020807 APT charges: 1 1 C -0.191549 2 C -0.191547 3 C -0.107815 4 C -0.107813 5 H 0.161182 6 H 0.161182 7 H 0.154055 8 H 0.154055 9 C -0.298536 10 H 0.141328 11 H 0.141329 12 C -0.298534 13 H 0.141329 14 H 0.141328 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030367 2 C -0.030366 3 C 0.046240 4 C 0.046242 9 C -0.015878 12 C -0.015877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8433 Y= 0.0000 Z= 0.0000 Tot= 0.8433 N-N= 1.326245875075D+02 E-N=-2.257179882267D+02 KE=-1.967243705890D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071428 -1.079910 2 O -0.953790 -0.963439 3 O -0.949343 -0.950582 4 O -0.798424 -0.790392 5 O -0.760394 -0.751744 6 O -0.631741 -0.617122 7 O -0.588387 -0.618615 8 O -0.572728 -0.574495 9 O -0.534293 -0.461570 10 O -0.511270 -0.498042 11 O -0.484526 -0.473020 12 O -0.460579 -0.478155 13 O -0.428052 -0.412342 14 O -0.417011 -0.408644 15 O -0.413764 -0.414136 16 O -0.321933 -0.344011 17 V 0.021924 -0.264834 18 V 0.081391 -0.224232 19 V 0.146757 -0.178878 20 V 0.153307 -0.187411 21 V 0.171302 -0.182275 22 V 0.182707 -0.160276 23 V 0.196520 -0.237281 24 V 0.211632 -0.179246 25 V 0.216504 -0.223722 26 V 0.219110 -0.211366 27 V 0.221553 -0.227485 28 V 0.228959 -0.227949 29 V 0.232771 -0.216128 30 V 0.236328 -0.211976 31 V 0.241875 -0.158244 32 V 0.242050 -0.192540 Total kinetic energy from orbitals=-1.967243705890D+01 Exact polarizability: 58.819 0.000 58.581 0.001 0.000 19.534 Approx polarizability: 46.069 0.000 39.312 0.001 0.000 13.162 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 --- -90.2527 -4.8745 -4.4857 -4.0901 -0.0019 0.0328 Low frequencies --- 0.4038 257.3197 424.5270 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0651579 1.8249150 7.5235499 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 -- -90.2508 257.3195 424.5270 Red. masses -- 1.6443 2.1009 1.9806 Frc consts -- 0.0079 0.0820 0.2103 IR Inten -- 0.0000 0.3597 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.18 3 6 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.11 4 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.11 5 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.58 6 1 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.58 7 1 0.00 0.00 0.17 0.00 0.00 -0.49 0.00 0.00 0.18 8 1 0.00 0.00 -0.17 0.00 0.00 -0.49 0.00 0.00 -0.18 9 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.01 10 1 0.23 -0.15 0.35 0.22 -0.01 0.20 0.18 -0.01 0.11 11 1 -0.23 0.15 0.35 -0.22 0.01 0.20 -0.18 0.01 0.11 12 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.01 13 1 0.23 0.15 -0.35 -0.22 -0.01 0.20 0.18 0.01 -0.11 14 1 -0.23 -0.15 -0.35 0.22 0.01 0.20 -0.18 -0.01 -0.11 4 5 6 A A A Frequencies -- 512.2478 555.4961 700.8959 Red. masses -- 5.5618 6.5990 1.0952 Frc consts -- 0.8599 1.1997 0.3170 IR Inten -- 0.4168 0.4360 119.7967 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.19 0.00 0.23 -0.03 0.00 0.00 0.00 -0.03 2 6 -0.21 0.19 0.00 0.23 0.03 0.00 0.00 0.00 -0.03 3 6 -0.15 0.05 0.00 -0.01 0.39 0.00 0.00 0.00 -0.01 4 6 0.15 0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 -0.01 5 1 0.26 0.06 0.00 0.09 0.22 0.00 0.00 0.00 0.30 6 1 -0.26 0.06 0.00 0.09 -0.22 0.00 0.00 0.00 0.30 7 1 0.11 0.04 0.00 -0.05 0.37 0.00 0.00 0.00 0.39 8 1 -0.11 0.04 0.00 -0.05 -0.37 0.00 0.00 0.00 0.39 9 6 0.22 -0.22 0.00 -0.21 -0.04 0.00 0.00 0.00 -0.06 10 1 0.27 -0.18 0.02 -0.13 0.09 -0.01 0.25 -0.16 0.20 11 1 0.27 -0.18 -0.02 -0.13 0.09 0.01 -0.25 0.16 0.20 12 6 -0.22 -0.22 0.00 -0.21 0.04 0.00 0.00 0.00 -0.06 13 1 -0.27 -0.18 0.02 -0.13 -0.09 0.01 -0.25 -0.16 0.20 14 1 -0.27 -0.18 -0.02 -0.13 -0.09 -0.01 0.25 0.16 0.20 7 8 9 A A A Frequencies -- 819.8645 822.0336 864.2426 Red. masses -- 1.2757 1.2374 5.7904 Frc consts -- 0.5052 0.4927 2.5482 IR Inten -- 12.2446 0.0000 2.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.26 -0.16 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.26 -0.16 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.28 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.28 0.00 5 1 0.00 0.00 -0.52 0.00 0.00 -0.15 -0.22 -0.16 0.00 6 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.22 -0.16 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 0.61 -0.10 0.25 0.00 8 1 0.00 0.00 -0.18 0.00 0.00 -0.61 0.10 0.25 0.00 9 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.18 -0.11 0.00 10 1 0.14 -0.23 0.14 -0.20 0.00 -0.08 0.20 -0.16 0.04 11 1 -0.14 0.23 0.14 0.20 0.00 -0.08 0.20 -0.16 -0.04 12 6 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.18 -0.11 0.00 13 1 -0.14 -0.23 0.14 -0.20 0.00 0.08 -0.20 -0.16 0.04 14 1 0.14 0.23 0.14 0.20 0.00 0.08 -0.20 -0.16 -0.04 10 11 12 A A A Frequencies -- 954.3520 957.7313 971.8036 Red. masses -- 1.3806 1.5280 3.6295 Frc consts -- 0.7409 0.8258 2.0195 IR Inten -- 0.3537 0.0000 7.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.07 0.01 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.07 -0.01 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.11 -0.12 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.01 0.11 0.12 0.00 5 1 0.00 0.00 0.42 0.00 0.00 0.63 0.15 -0.12 0.00 6 1 0.00 0.00 0.42 0.00 0.00 -0.63 0.15 0.12 0.00 7 1 0.00 0.00 -0.52 0.00 0.00 0.10 0.43 -0.13 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.10 0.43 0.13 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 0.07 -0.20 0.22 0.00 10 1 -0.01 -0.14 0.04 -0.18 0.00 -0.06 -0.14 0.23 -0.02 11 1 0.01 0.14 0.04 0.18 0.00 -0.06 -0.14 0.23 0.02 12 6 0.00 0.00 -0.02 0.00 0.00 -0.07 -0.20 -0.22 0.00 13 1 0.01 -0.14 0.04 -0.18 0.00 0.06 -0.14 -0.23 0.02 14 1 -0.01 0.14 0.04 0.18 0.00 0.06 -0.14 -0.23 -0.02 13 14 15 A A A Frequencies -- 1019.6703 1044.4041 1076.9202 Red. masses -- 2.0347 1.8468 2.3549 Frc consts -- 1.2464 1.1869 1.6091 IR Inten -- 0.0000 19.8394 2.3618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.06 0.02 0.00 0.12 0.17 0.00 2 6 0.00 0.00 -0.06 0.06 0.02 0.00 0.12 -0.17 0.00 3 6 0.00 0.00 0.14 0.07 -0.11 0.00 0.00 -0.11 0.00 4 6 0.00 0.00 -0.14 -0.07 -0.11 0.00 0.00 0.11 0.00 5 1 0.00 0.00 -0.15 -0.24 0.37 0.00 0.06 0.24 0.00 6 1 0.00 0.00 0.15 0.23 0.37 0.00 0.06 -0.24 0.00 7 1 0.00 0.00 -0.43 0.11 -0.09 0.00 -0.58 -0.09 0.00 8 1 0.00 0.00 0.43 -0.11 -0.09 0.00 -0.58 0.09 0.00 9 6 0.00 0.00 0.15 0.13 0.03 0.00 -0.05 -0.05 0.00 10 1 -0.32 0.05 -0.13 0.25 0.25 0.01 -0.11 -0.08 -0.02 11 1 0.32 -0.05 -0.13 0.25 0.25 -0.01 -0.11 -0.08 0.02 12 6 0.00 0.00 -0.15 -0.13 0.03 0.00 -0.05 0.05 0.00 13 1 -0.32 -0.05 0.13 -0.25 0.25 0.01 -0.11 0.08 0.02 14 1 0.32 0.05 0.13 -0.25 0.25 -0.01 -0.11 0.08 -0.02 16 17 18 A A A Frequencies -- 1149.3266 1156.0176 1179.8388 Red. masses -- 1.1092 1.0950 1.2068 Frc consts -- 0.8633 0.8622 0.9897 IR Inten -- 0.0005 0.0000 0.1108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.02 -0.04 -0.01 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 0.61 0.00 6 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 -0.61 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.01 0.16 -0.01 0.00 8 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.16 0.01 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.06 0.04 0.08 0.00 10 1 -0.29 -0.40 0.00 0.17 0.47 -0.03 0.05 0.03 0.02 11 1 0.29 0.40 0.00 -0.17 -0.47 -0.03 0.05 0.03 -0.02 12 6 0.00 0.00 0.04 0.00 0.00 -0.06 0.04 -0.08 0.00 13 1 0.29 -0.40 0.00 0.17 -0.47 0.03 0.05 -0.03 -0.02 14 1 -0.29 0.40 0.00 -0.17 0.47 0.03 0.05 -0.03 0.02 19 20 21 A A A Frequencies -- 1209.2209 1217.7871 1249.9059 Red. masses -- 1.0188 1.0432 1.1265 Frc consts -- 0.8777 0.9115 1.0369 IR Inten -- 0.0580 10.9747 14.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.16 0.34 0.00 0.01 -0.05 0.00 0.02 -0.03 0.00 6 1 0.16 0.34 0.00 0.01 0.05 0.00 -0.02 -0.03 0.00 7 1 -0.57 0.00 0.00 -0.29 0.01 0.00 0.05 -0.01 0.00 8 1 0.57 0.00 0.00 -0.29 -0.01 0.00 -0.05 -0.01 0.00 9 6 -0.01 -0.01 0.00 -0.01 0.03 0.00 -0.06 0.04 0.00 10 1 -0.03 -0.13 0.03 0.32 0.31 0.09 0.33 -0.17 0.32 11 1 -0.03 -0.13 -0.03 0.32 0.31 -0.09 0.33 -0.17 -0.32 12 6 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.06 0.04 0.00 13 1 0.03 -0.13 0.03 0.32 -0.31 -0.09 -0.33 -0.17 0.32 14 1 0.03 -0.13 -0.03 0.32 -0.31 0.09 -0.33 -0.17 -0.32 22 23 24 A A A Frequencies -- 1266.3689 1308.6109 1317.2089 Red. masses -- 1.0843 2.6425 1.3019 Frc consts -- 1.0245 2.6662 1.3309 IR Inten -- 36.7627 12.9546 0.5979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.02 0.00 0.03 -0.07 0.00 2 6 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.03 -0.07 0.00 3 6 0.00 0.00 0.00 -0.04 0.08 0.00 -0.08 0.02 0.00 4 6 0.00 0.00 0.00 -0.04 -0.08 0.00 0.08 0.02 0.00 5 1 -0.02 0.02 0.00 0.12 -0.24 0.00 -0.21 0.42 0.00 6 1 -0.02 -0.02 0.00 0.12 0.24 0.00 0.21 0.42 0.00 7 1 -0.04 0.00 0.00 -0.47 0.06 0.00 0.42 0.00 0.00 8 1 -0.04 0.00 0.00 -0.47 -0.06 0.00 -0.42 0.00 0.00 9 6 0.05 -0.03 0.00 0.10 0.23 0.00 0.00 0.04 0.00 10 1 -0.23 0.33 -0.30 -0.18 -0.17 -0.04 -0.12 -0.18 0.00 11 1 -0.22 0.33 0.30 -0.18 -0.17 0.04 -0.12 -0.18 0.00 12 6 0.05 0.03 0.00 0.10 -0.23 0.00 0.00 0.04 0.00 13 1 -0.22 -0.33 0.30 -0.18 0.17 0.04 0.12 -0.18 0.00 14 1 -0.22 -0.33 -0.30 -0.18 0.17 -0.04 0.12 -0.18 0.00 25 26 27 A A A Frequencies -- 1362.7134 1384.6144 1765.0171 Red. masses -- 1.9116 2.4673 9.2604 Frc consts -- 2.0915 2.7869 16.9973 IR Inten -- 17.2183 1.1197 5.8504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.02 0.21 0.00 -0.31 0.31 0.00 2 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.31 -0.31 0.00 3 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.39 0.18 0.00 4 6 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.39 -0.18 0.00 5 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.04 0.00 6 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.22 -0.04 0.00 7 1 -0.01 -0.03 0.00 0.52 -0.01 0.00 0.00 0.18 0.00 8 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.18 0.00 9 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 10 1 -0.18 -0.40 0.03 0.08 0.09 0.00 -0.09 -0.10 -0.05 11 1 -0.18 -0.40 -0.03 0.08 0.09 0.00 -0.09 -0.10 0.05 12 6 -0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 13 1 0.18 -0.40 0.03 0.08 -0.09 0.00 -0.09 0.10 0.05 14 1 0.18 -0.40 -0.03 0.08 -0.09 0.00 -0.09 0.10 -0.05 28 29 30 A A A Frequencies -- 1785.5709 2651.1522 2673.8905 Red. masses -- 9.1285 1.0776 1.0887 Frc consts -- 17.1476 4.4625 4.5863 IR Inten -- 4.4498 0.0000 83.4570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 1 -0.07 -0.07 -0.05 -0.27 0.17 0.38 0.27 -0.17 -0.38 11 1 -0.07 -0.07 0.05 0.27 -0.17 0.38 -0.27 0.17 -0.38 12 6 0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 13 1 0.07 -0.07 -0.05 -0.27 -0.17 -0.38 -0.27 -0.17 -0.38 14 1 0.07 -0.07 0.05 0.27 0.17 -0.38 0.27 0.17 -0.38 31 32 33 A A A Frequencies -- 2732.4774 2734.9897 2745.5448 Red. masses -- 1.0524 1.0455 1.0688 Frc consts -- 4.6295 4.6079 4.7466 IR Inten -- 8.4027 51.8241 96.5810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 4 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 5 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.32 -0.16 0.00 6 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.32 -0.16 0.00 7 1 0.00 -0.09 0.00 0.00 -0.10 0.00 0.01 0.60 0.00 8 1 0.00 -0.09 0.00 0.00 0.10 0.00 -0.01 0.60 0.00 9 6 0.03 -0.03 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 10 1 -0.25 0.15 0.40 0.25 -0.15 -0.40 -0.03 0.02 0.05 11 1 -0.25 0.16 -0.40 0.25 -0.15 0.40 -0.03 0.02 -0.05 12 6 -0.03 -0.03 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 13 1 0.25 0.15 0.40 0.25 0.15 0.40 0.03 0.02 0.05 14 1 0.25 0.16 -0.40 0.25 0.15 -0.40 0.03 0.02 -0.05 34 35 36 A A A Frequencies -- 2749.0347 2758.2978 2767.9083 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8100 4.8778 IR Inten -- 62.1821 75.1149 78.7430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 2 6 -0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 3 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 1 0.28 0.14 0.00 0.54 0.27 0.00 0.57 0.28 0.00 6 1 0.28 -0.14 0.00 -0.54 0.27 0.00 0.57 -0.28 0.00 7 1 0.02 0.63 0.00 0.01 0.36 0.00 -0.01 -0.30 0.00 8 1 0.02 -0.63 0.00 -0.01 0.36 0.00 -0.01 0.30 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 -0.05 -0.01 0.01 0.02 -0.02 0.01 0.04 11 1 0.03 -0.02 0.05 -0.01 0.01 -0.02 -0.02 0.01 -0.04 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.05 0.01 0.01 0.02 -0.02 -0.01 -0.04 14 1 0.03 0.02 -0.05 0.01 0.01 -0.02 -0.02 -0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.80145 363.21986 696.51471 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24343 0.23846 0.12435 Rotational constants (GHZ): 5.07233 4.96873 2.59110 1 imaginary frequencies ignored. Zero-point vibrational energy 299945.7 (Joules/Mol) 71.68874 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.22 610.80 737.01 799.23 1008.43 (Kelvin) 1179.60 1182.72 1243.45 1373.10 1377.96 1398.21 1467.08 1502.66 1549.45 1653.62 1663.25 1697.52 1739.80 1752.12 1798.33 1822.02 1882.80 1895.17 1960.64 1992.15 2539.46 2569.04 3814.41 3847.13 3931.42 3935.04 3950.22 3955.24 3968.57 3982.40 Zero-point correction= 0.114243 (Hartree/Particle) Thermal correction to Energy= 0.118938 Thermal correction to Enthalpy= 0.119882 Thermal correction to Gibbs Free Energy= 0.086351 Sum of electronic and zero-point Energies= 0.145955 Sum of electronic and thermal Energies= 0.150649 Sum of electronic and thermal Enthalpies= 0.151594 Sum of electronic and thermal Free Energies= 0.118063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.635 18.346 70.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.001 Vibrational 72.857 12.385 5.515 Vibration 1 0.667 1.750 1.680 Vibration 2 0.787 1.417 0.877 Vibration 3 0.867 1.223 0.628 Vibration 4 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.191109D-39 -39.718719 -91.455731 Total V=0 0.675198D+13 12.829431 29.540857 Vib (Bot) 0.631947D-52 -52.199319 -120.193375 Vib (Bot) 1 0.755818D+00 -0.121583 -0.279955 Vib (Bot) 2 0.412177D+00 -0.384917 -0.886303 Vib (Bot) 3 0.317343D+00 -0.498471 -1.147772 Vib (Bot) 4 0.281016D+00 -0.551268 -1.269342 Vib (V=0) 0.223270D+01 0.348831 0.803213 Vib (V=0) 1 0.140623D+01 0.148058 0.340915 Vib (V=0) 2 0.114799D+01 0.059938 0.138012 Vib (V=0) 3 0.109220D+01 0.038304 0.088198 Vib (V=0) 4 0.107356D+01 0.030826 0.070980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107399D+06 5.031000 11.584306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061122 0.000235140 -0.000000608 2 6 0.000063106 -0.000234171 -0.000001169 3 6 -0.000078521 0.000020693 -0.000000528 4 6 -0.000075168 -0.000021118 -0.000000331 5 1 0.000029562 -0.000050598 -0.000000795 6 1 0.000029751 0.000050836 0.000000528 7 1 -0.000004632 -0.000009659 0.000001531 8 1 -0.000004699 0.000009375 0.000001158 9 6 -0.000149254 0.000010613 0.000003889 10 1 0.000069435 -0.000032447 0.000003743 11 1 0.000069051 -0.000032549 -0.000006619 12 6 -0.000146989 -0.000010582 -0.000000090 13 1 0.000069343 0.000032974 -0.000005561 14 1 0.000067892 0.000031494 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235140 RMS 0.000069881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170945 RMS 0.000034080 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 --- -0.00050 0.00551 0.00971 0.01663 0.01936 Eigenvalues --- 0.02570 0.02696 0.03262 0.03433 0.03506 Eigenvalues --- 0.03514 0.07597 0.08269 0.08383 0.10009 Eigenvalues --- 0.10464 0.10734 0.10888 0.10993 0.14321 Eigenvalues --- 0.14529 0.16065 0.24833 0.25209 0.25227 Eigenvalues --- 0.25228 0.26437 0.27477 0.27805 0.28122 Eigenvalues --- 0.34531 0.37754 0.40381 0.42452 0.68378 Eigenvalues --- 0.73317 Eigenvalue 1 is -5.00D-04 should be greater than 0.000000 Eigenvector: D29 D32 D30 D33 D26 1 -0.26709 -0.26708 -0.26708 -0.26708 -0.25860 D28 D31 D27 D25 D19 1 -0.25860 -0.25859 -0.25859 -0.25011 0.18255 Angle between quadratic step and forces= 52.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033391 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 0.00017 0.00000 0.00061 0.00061 2.76264 R2 2.53444 0.00007 0.00000 0.00001 0.00001 2.53445 R3 2.05578 0.00000 0.00000 -0.00008 -0.00008 2.05571 R4 2.53444 0.00007 0.00000 0.00001 0.00001 2.53445 R5 2.05578 0.00000 0.00000 -0.00008 -0.00008 2.05571 R6 2.05749 0.00001 0.00000 0.00006 0.00006 2.05755 R7 2.83331 0.00001 0.00000 0.00011 0.00011 2.83343 R8 2.05749 0.00001 0.00000 0.00006 0.00006 2.05755 R9 2.83331 0.00001 0.00000 0.00012 0.00012 2.83343 R10 2.09915 -0.00004 0.00000 -0.00019 -0.00019 2.09896 R11 2.09913 -0.00004 0.00000 -0.00018 -0.00018 2.09895 R12 2.91588 -0.00005 0.00000 -0.00006 -0.00006 2.91582 R13 2.09914 -0.00004 0.00000 -0.00018 -0.00018 2.09896 R14 2.09914 -0.00004 0.00000 -0.00019 -0.00019 2.09895 A1 2.11143 -0.00004 0.00000 -0.00018 -0.00018 2.11125 A2 2.04087 -0.00004 0.00000 -0.00054 -0.00054 2.04033 A3 2.13088 0.00008 0.00000 0.00072 0.00072 2.13160 A4 2.11143 -0.00004 0.00000 -0.00018 -0.00018 2.11125 A5 2.04087 -0.00004 0.00000 -0.00054 -0.00054 2.04033 A6 2.13088 0.00008 0.00000 0.00072 0.00072 2.13160 A7 2.12683 -0.00001 0.00000 -0.00006 -0.00006 2.12677 A8 2.15287 0.00002 0.00000 0.00022 0.00022 2.15309 A9 2.00348 -0.00001 0.00000 -0.00016 -0.00016 2.00333 A10 2.12683 -0.00001 0.00000 -0.00006 -0.00006 2.12677 A11 2.15287 0.00002 0.00000 0.00022 0.00022 2.15309 A12 2.00349 -0.00001 0.00000 -0.00016 -0.00016 2.00333 A13 1.89299 -0.00002 0.00000 -0.00034 -0.00034 1.89265 A14 1.89306 -0.00002 0.00000 -0.00036 -0.00036 1.89270 A15 2.01889 0.00002 0.00000 -0.00004 -0.00004 2.01884 A16 1.84109 0.00004 0.00000 0.00110 0.00110 1.84219 A17 1.90478 -0.00001 0.00000 -0.00010 -0.00010 1.90468 A18 1.90480 -0.00001 0.00000 -0.00014 -0.00014 1.90466 A19 2.01888 0.00002 0.00000 -0.00004 -0.00004 2.01884 A20 1.89302 -0.00002 0.00000 -0.00037 -0.00037 1.89265 A21 1.89302 -0.00002 0.00000 -0.00033 -0.00033 1.89270 A22 1.90480 -0.00001 0.00000 -0.00013 -0.00013 1.90468 A23 1.90477 -0.00001 0.00000 -0.00011 -0.00011 1.90466 A24 1.84110 0.00004 0.00000 0.00109 0.00109 1.84219 D1 0.00009 0.00000 0.00000 0.00014 0.00014 0.00023 D2 -3.14156 0.00000 0.00000 0.00019 0.00019 -3.14137 D3 -3.14147 0.00000 0.00000 0.00011 0.00011 -3.14137 D4 0.00007 0.00000 0.00000 0.00015 0.00015 0.00022 D5 -3.14150 0.00000 0.00000 -0.00011 -0.00011 3.14157 D6 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00004 D7 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D8 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D9 3.14150 0.00000 0.00000 0.00007 0.00007 3.14157 D10 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00004 D11 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D12 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D13 -0.00017 0.00000 0.00000 -0.00035 -0.00035 -0.00051 D14 2.14578 -0.00001 0.00000 -0.00083 -0.00083 2.14495 D15 -2.14607 0.00001 0.00000 0.00009 0.00009 -2.14598 D16 3.14146 0.00000 0.00000 -0.00033 -0.00033 3.14113 D17 -0.99578 -0.00001 0.00000 -0.00081 -0.00081 -0.99659 D18 0.99555 0.00001 0.00000 0.00011 0.00011 0.99566 D19 2.14554 -0.00001 0.00000 -0.00060 -0.00060 2.14495 D20 -2.14632 0.00001 0.00000 0.00033 0.00033 -2.14598 D21 -0.00034 0.00000 0.00000 -0.00017 -0.00017 -0.00051 D22 -0.99601 -0.00001 0.00000 -0.00058 -0.00058 -0.99659 D23 0.99531 0.00001 0.00000 0.00035 0.00035 0.99566 D24 3.14129 0.00000 0.00000 -0.00015 -0.00015 3.14113 D25 0.00035 0.00000 0.00000 0.00037 0.00037 0.00071 D26 -2.13937 0.00002 0.00000 0.00098 0.00098 -2.13839 D27 2.14004 -0.00002 0.00000 -0.00018 -0.00018 2.13986 D28 -2.13931 0.00002 0.00000 0.00092 0.00092 -2.13839 D29 2.00416 0.00004 0.00000 0.00154 0.00154 2.00570 D30 0.00038 0.00000 0.00000 0.00037 0.00037 0.00076 D31 2.14011 -0.00002 0.00000 -0.00026 -0.00026 2.13986 D32 0.00040 0.00000 0.00000 0.00036 0.00036 0.00076 D33 -2.00338 -0.00004 0.00000 -0.00081 -0.00081 -2.00418 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.182737D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 -DE/DX = 0.0002 ! ! R2 R(1,4) 1.3412 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3412 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4993 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4993 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1108 -DE/DX = 0.0 ! ! R12 R(9,12) 1.543 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1108 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1108 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.9762 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9333 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.0905 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9763 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9333 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.0904 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 121.8586 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.3502 -DE/DX = 0.0 ! ! A9 A(7,3,12) 114.7912 -DE/DX = 0.0 ! ! A10 A(1,4,8) 121.8585 -DE/DX = 0.0 ! ! A11 A(1,4,9) 123.3502 -DE/DX = 0.0 ! ! A12 A(8,4,9) 114.7913 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4603 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.4643 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.6736 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4867 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1356 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1369 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.6735 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.462 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.4622 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1372 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.1353 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.4872 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0049 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.998 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.9931 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.004 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0051 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0075 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.003 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -179.9946 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.9947 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0033 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.0023 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -180.0002 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -0.0095 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 122.9441 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -122.9609 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 179.9924 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -57.0539 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 57.041 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 122.9306 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -122.975 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -0.0197 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -57.0672 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 57.0273 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 179.9825 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 0.0198 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.5769 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.6153 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -122.5735 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 114.8298 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 0.022 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 122.6194 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 0.0227 -DE/DX = 0.0 ! ! 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:00:15 2017.