Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5652. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 3\Exo Diels Alder\o-xylyene PM6.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 1.84888 0.72911 -0.00039 C 0.69062 1.41626 0.00002 C -0.62037 0.74374 0.00018 C -0.62038 -0.74375 0.00011 C 0.69062 -1.41626 0.00047 C 1.84888 -0.72912 -0.00003 H 2.81621 1.22861 -0.00089 H 0.67495 2.50617 0.00028 H 0.67494 -2.50618 0.00114 H 2.81621 -1.22862 -0.00002 C -1.75049 1.47041 0.00016 H -2.74033 1.03859 0.00021 H -1.76263 2.54985 0.00025 C -1.75047 -1.47042 -0.00044 H -2.74026 -1.0384 -0.001 H -1.76293 -2.54983 -0.00043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4875 estimate D2E/DX2 ! ! R7 R(3,11) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4734 estimate D2E/DX2 ! ! R9 R(4,14) 1.3436 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,9) 1.09 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0799 estimate D2E/DX2 ! ! R14 R(11,13) 1.0795 estimate D2E/DX2 ! ! R15 R(14,15) 1.08 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6792 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.01 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.3109 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1635 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.5031 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.3334 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1578 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.1016 estimate D2E/DX2 ! ! A9 A(4,3,11) 122.7405 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1562 estimate D2E/DX2 ! ! A11 A(3,4,14) 122.7422 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.1016 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1646 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.3322 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.5032 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6787 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.311 estimate D2E/DX2 ! ! A18 A(5,6,10) 122.0103 estimate D2E/DX2 ! ! A19 A(3,11,12) 123.6897 estimate D2E/DX2 ! ! A20 A(3,11,13) 123.3854 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.9248 estimate D2E/DX2 ! ! A22 A(4,14,15) 123.6783 estimate D2E/DX2 ! ! A23 A(4,14,16) 123.4035 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.9182 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0308 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9685 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9761 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0246 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0126 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9776 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.994 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0158 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.011 estimate D2E/DX2 ! ! D10 D(1,2,3,11) -179.9782 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9883 estimate D2E/DX2 ! ! D12 D(8,2,3,11) 0.0225 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.025 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.9654 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -179.9862 estimate D2E/DX2 ! ! D16 D(11,3,4,14) 0.0235 estimate D2E/DX2 ! ! D17 D(2,3,11,12) 179.9962 estimate D2E/DX2 ! ! D18 D(2,3,11,13) -0.0142 estimate D2E/DX2 ! ! D19 D(4,3,11,12) 0.0076 estimate D2E/DX2 ! ! D20 D(4,3,11,13) 179.9972 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0437 estimate D2E/DX2 ! ! D22 D(3,4,5,9) 179.9572 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 179.9469 estimate D2E/DX2 ! ! D24 D(14,4,5,9) -0.0522 estimate D2E/DX2 ! ! D25 D(3,4,14,15) 0.008 estimate D2E/DX2 ! ! D26 D(3,4,14,16) -179.9962 estimate D2E/DX2 ! ! D27 D(5,4,14,15) -179.9821 estimate D2E/DX2 ! ! D28 D(5,4,14,16) 0.0137 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0258 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.9844 estimate D2E/DX2 ! ! D31 D(9,5,6,1) -179.9751 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0147 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848883 0.729107 -0.000393 2 6 0 0.690624 1.416261 0.000024 3 6 0 -0.620366 0.743737 0.000182 4 6 0 -0.620379 -0.743751 0.000114 5 6 0 0.690622 -1.416261 0.000466 6 6 0 1.848884 -0.729117 -0.000034 7 1 0 2.816205 1.228612 -0.000894 8 1 0 0.674949 2.506174 0.000275 9 1 0 0.674937 -2.506179 0.001142 10 1 0 2.816205 -1.228624 -0.000023 11 6 0 -1.750491 1.470408 0.000158 12 1 0 -2.740330 1.038591 0.000208 13 1 0 -1.762632 2.549849 0.000250 14 6 0 -1.750466 -1.470417 -0.000439 15 1 0 -2.740264 -1.038397 -0.001000 16 1 0 -1.762933 -2.549825 -0.000434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469292 1.473426 0.000000 4 C 2.875164 2.526733 1.487488 0.000000 5 C 2.438068 2.832522 2.526713 1.473429 0.000000 6 C 1.458224 2.438076 2.875151 2.469306 1.346751 7 H 1.088677 2.133848 3.470609 3.962364 3.393149 8 H 2.129810 1.090026 2.187241 3.498555 3.922466 9 H 3.441690 3.922472 3.498538 2.187235 1.090031 10 H 2.183672 3.393157 3.962351 3.470621 2.133849 11 C 3.674918 2.441715 1.343590 2.485891 3.780462 12 H 4.599637 3.451678 2.140371 2.769645 4.218736 13 H 4.044520 2.702496 2.137010 3.486050 4.663527 14 C 4.218201 3.780454 2.485881 1.343555 2.441689 15 H 4.917758 4.218571 2.769471 2.140264 3.451632 16 H 4.878177 4.663666 3.486117 2.137132 2.702758 6 7 8 9 10 6 C 0.000000 7 H 2.183670 0.000000 8 H 3.441690 2.493420 0.000000 9 H 2.129813 4.305078 5.012353 0.000000 10 H 1.088677 2.457236 4.305078 2.493427 0.000000 11 C 4.218224 4.573093 2.637342 4.657891 5.304666 12 H 4.917894 5.559783 3.717248 4.922341 6.001279 13 H 4.877978 4.765650 2.437972 5.612946 5.936548 14 C 3.674894 5.304643 4.657887 2.637306 4.573068 15 H 4.599558 6.001140 4.922161 3.717255 5.559724 16 H 4.044774 5.936758 5.613056 2.438261 4.765929 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 1.079509 1.799943 0.000000 14 C 2.940825 2.697212 4.020284 0.000000 15 H 2.696990 2.076988 3.719042 1.079973 0.000000 16 H 4.020252 3.719144 5.099674 1.079480 1.799886 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848883 0.729107 0.000393 2 6 0 -0.690624 1.416261 -0.000024 3 6 0 0.620366 0.743737 -0.000182 4 6 0 0.620379 -0.743751 -0.000114 5 6 0 -0.690622 -1.416261 -0.000466 6 6 0 -1.848884 -0.729117 0.000034 7 1 0 -2.816205 1.228612 0.000894 8 1 0 -0.674949 2.506174 -0.000275 9 1 0 -0.674937 -2.506179 -0.001142 10 1 0 -2.816205 -1.228624 0.000023 11 6 0 1.750491 1.470408 -0.000158 12 1 0 2.740330 1.038591 -0.000208 13 1 0 1.762632 2.549849 -0.000250 14 6 0 1.750466 -1.470417 0.000439 15 1 0 2.740264 -1.038397 0.001000 16 1 0 1.762933 -2.549825 0.000434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180377 2.3557514 1.3600976 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493882578687 1.377812049233 0.000742392409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.305090426810 2.676345171626 -0.000045623388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.172321782041 1.405459278243 -0.000344200117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.172346671180 -1.405485667708 -0.000215698740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.305086032863 -2.676345673747 -0.000880882339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.493884152062 -1.377831951168 0.000063980728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.321856349366 2.321739491386 0.001689145202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275469206126 4.735982253698 -0.000519944647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.275445442019 -4.735992197647 -0.002158337205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321855816287 -2.321763592481 0.000043193740 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 C11 Shell 11 SP 6 bf 29 - 32 3.307948370322 2.778668702125 -0.000298846690 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.178473089651 1.962653047339 -0.000393332997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 3.330891301125 4.818516571367 -0.000472701494 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 C14 Shell 14 SP 6 bf 35 - 38 3.307901765159 -2.778685152624 0.000829319811 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 H15 Shell 15 S 6 bf 39 - 39 5.178348818314 -1.962285453965 0.001889456172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.331461215028 -4.818470655565 0.000819871181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6666868613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905202763E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 1 1 C 1S 0.33425 0.36965 -0.17342 -0.28919 0.28445 2 1PX 0.11560 0.02842 -0.08439 -0.07218 -0.19075 3 1PY -0.04672 -0.06061 -0.11962 -0.18979 -0.12394 4 1PZ -0.00006 -0.00004 0.00002 0.00000 0.00004 5 2 C 1S 0.35012 0.13731 -0.37811 -0.28293 -0.21154 6 1PX 0.00346 -0.17976 -0.03913 0.19295 -0.15748 7 1PY -0.11790 -0.05535 0.00094 0.01404 0.01198 8 1PZ 0.00001 0.00004 -0.00001 -0.00006 0.00004 9 3 C 1S 0.39202 -0.30071 -0.30434 0.14479 -0.16614 10 1PX -0.05115 -0.18272 0.00275 0.16520 0.24530 11 1PY -0.04423 0.01648 -0.20405 0.09605 0.06972 12 1PZ 0.00002 -0.00001 -0.00001 -0.00003 0.00001 13 4 C 1S 0.39203 -0.30079 0.30428 -0.14476 -0.16615 14 1PX -0.05115 -0.18273 -0.00279 -0.16521 0.24530 15 1PY 0.04422 -0.01643 -0.20404 0.09605 -0.06971 16 1PZ 0.00001 -0.00005 0.00002 -0.00008 0.00010 17 5 C 1S 0.35012 0.13725 0.37813 0.28294 -0.21154 18 1PX 0.00346 -0.17978 0.03909 -0.19293 -0.15750 19 1PY 0.11790 0.05535 0.00095 0.01404 -0.01198 20 1PZ 0.00006 0.00003 0.00003 0.00001 0.00003 21 6 C 1S 0.33425 0.36962 0.17350 0.28916 0.28446 22 1PX 0.11560 0.02840 0.08439 0.07219 -0.19075 23 1PY 0.04672 0.06063 -0.11960 -0.18980 0.12393 24 1PZ -0.00002 -0.00001 -0.00004 -0.00008 0.00007 25 7 H 1S 0.09871 0.14316 -0.06982 -0.14222 0.19346 26 8 H 1S 0.10972 0.03189 -0.17484 -0.11642 -0.08731 27 9 H 1S 0.10972 0.03186 0.17483 0.11642 -0.08731 28 10 H 1S 0.09871 0.14315 0.06985 0.14221 0.19347 29 11 C 1S 0.18957 -0.33452 -0.30699 0.34887 0.29553 30 1PX -0.08809 0.06593 0.11075 -0.03693 0.10978 31 1PY -0.06204 0.08583 0.00853 -0.00930 0.00962 32 1PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 33 12 H 1S 0.06832 -0.14965 -0.09084 0.13844 0.19991 34 13 H 1S 0.06311 -0.11397 -0.13961 0.15524 0.14322 35 14 C 1S 0.18958 -0.33461 0.30691 -0.34886 0.29551 36 1PX -0.08809 0.06595 -0.11073 0.03692 0.10979 37 1PY 0.06205 -0.08585 0.00852 -0.00931 -0.00963 38 1PZ -0.00004 0.00004 -0.00005 0.00001 0.00005 39 15 H 1S 0.06833 -0.14968 0.09080 -0.13843 0.19990 40 16 H 1S 0.06310 -0.11400 0.13956 -0.15523 0.14324 6 7 8 9 10 O O O O O Eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 1 1 C 1S 0.09114 -0.23903 -0.02953 0.02957 0.18600 2 1PX -0.10723 0.08585 0.35387 -0.11227 -0.14407 3 1PY -0.20438 -0.14437 -0.13947 -0.30651 0.08111 4 1PZ 0.00003 -0.00006 -0.00014 0.00003 0.00012 5 2 C 1S -0.27467 0.14272 -0.00851 -0.07184 -0.17402 6 1PX 0.03763 0.28509 -0.06674 0.28396 -0.02433 7 1PY -0.20849 0.01813 -0.28322 -0.09953 -0.21989 8 1PZ 0.00001 -0.00009 0.00004 -0.00006 0.00009 9 3 C 1S 0.22574 0.19671 -0.09979 0.02537 0.21254 10 1PX 0.03482 -0.16369 -0.13655 -0.17008 0.14846 11 1PY -0.30886 0.11169 -0.08523 0.25905 0.08044 12 1PZ 0.00001 0.00003 0.00003 -0.00002 -0.00002 13 4 C 1S 0.22573 -0.19670 -0.09982 0.02530 -0.21252 14 1PX 0.03481 0.16368 -0.13657 -0.17016 -0.14838 15 1PY 0.30887 0.11171 0.08524 -0.25903 0.08057 16 1PZ 0.00001 0.00010 0.00003 -0.00003 -0.00015 17 5 C 1S -0.27467 -0.14273 -0.00848 -0.07175 0.17405 18 1PX 0.03763 -0.28508 -0.06673 0.28399 0.02423 19 1PY 0.20849 0.01815 0.28318 0.09945 -0.21998 20 1PZ 0.00008 0.00005 0.00013 0.00008 -0.00021 21 6 C 1S 0.09113 0.23903 -0.02957 0.02949 -0.18602 22 1PX -0.10723 -0.08584 0.35389 -0.11221 0.14404 23 1PY 0.20438 -0.14436 0.13949 0.30655 0.08093 24 1PZ 0.00010 -0.00004 -0.00003 0.00018 -0.00004 25 7 H 1S 0.04315 -0.19637 -0.26432 -0.01024 0.20809 26 8 H 1S -0.25024 0.07867 -0.18664 -0.09028 -0.24458 27 9 H 1S -0.25023 -0.07869 -0.18660 -0.09018 0.24465 28 10 H 1S 0.04314 0.19636 -0.26435 -0.01034 -0.20802 29 11 C 1S -0.17155 -0.25637 0.08901 0.03322 -0.03287 30 1PX -0.05839 -0.21609 0.26028 -0.18563 -0.26360 31 1PY -0.17951 -0.06773 0.09429 0.29040 -0.24927 32 1PZ 0.00001 0.00002 0.00001 -0.00002 0.00000 33 12 H 1S -0.07731 -0.21247 0.18373 -0.17958 -0.11029 34 13 H 1S -0.18709 -0.16680 0.10398 0.19946 -0.19285 35 14 C 1S -0.17157 0.25635 0.08900 0.03325 0.03285 36 1PX -0.05840 0.21609 0.26029 -0.18551 0.26365 37 1PY 0.17952 -0.06774 -0.09437 -0.29050 -0.24916 38 1PZ -0.00003 0.00013 0.00017 -0.00007 0.00010 39 15 H 1S -0.07730 0.21243 0.18370 -0.17955 0.11030 40 16 H 1S -0.18711 0.16684 0.10407 0.19951 0.19281 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 1 1 C 1S -0.02979 -0.05122 0.06315 -0.00009 0.01587 2 1PX -0.30932 -0.28026 -0.13734 0.00010 -0.01296 3 1PY 0.02600 0.07375 0.01611 0.00095 -0.39488 4 1PZ 0.00017 0.00002 0.00038 0.35646 0.00067 5 2 C 1S -0.06597 0.02594 -0.07047 -0.00005 0.07023 6 1PX 0.03291 0.20800 0.10486 -0.00020 0.19902 7 1PY 0.45480 0.05484 -0.10550 -0.00043 0.16509 8 1PZ -0.00005 -0.00019 0.00033 0.36467 0.00064 9 3 C 1S -0.04425 0.05558 -0.00969 0.00018 -0.06538 10 1PX 0.17417 -0.31499 -0.15133 -0.00010 -0.01675 11 1PY 0.01934 -0.23689 0.04265 -0.00032 0.17647 12 1PZ 0.00000 -0.00018 0.00039 0.41189 0.00089 13 4 C 1S 0.04425 0.05559 0.00970 0.00008 -0.06543 14 1PX -0.17412 -0.31511 0.15102 -0.00030 -0.01672 15 1PY 0.01939 0.23686 0.04289 0.00028 -0.17644 16 1PZ 0.00009 -0.00031 0.00043 0.41190 0.00087 17 5 C 1S 0.06596 0.02587 0.07049 -0.00018 0.07024 18 1PX -0.03298 0.20807 -0.10470 -0.00026 0.19892 19 1PY 0.45481 -0.05468 -0.10551 0.00022 -0.16507 20 1PZ 0.00037 -0.00023 0.00019 0.36467 0.00064 21 6 C 1S 0.02980 -0.05115 -0.06320 -0.00003 0.01585 22 1PX 0.30936 -0.28034 0.13713 -0.00014 -0.01283 23 1PY 0.02597 -0.07376 0.01603 -0.00115 0.39489 24 1PZ 0.00008 -0.00008 0.00022 0.35646 0.00089 25 7 H 1S 0.19268 0.18431 0.13450 0.00034 -0.12222 26 8 H 1S 0.29606 0.06046 -0.10458 -0.00042 0.16439 27 9 H 1S -0.29607 0.06032 0.10461 -0.00042 0.16438 28 10 H 1S -0.19270 0.18440 -0.13435 0.00048 -0.12232 29 11 C 1S -0.02311 -0.02344 -0.03969 0.00011 -0.02882 30 1PX -0.14699 0.33701 -0.17526 0.00011 0.13741 31 1PY -0.02957 0.12002 0.45644 0.00013 -0.29351 32 1PZ 0.00001 -0.00011 0.00024 0.26511 0.00060 33 12 H 1S -0.09662 0.18705 -0.24669 0.00003 0.18450 34 13 H 1S -0.02601 0.08277 0.30749 0.00014 -0.23308 35 14 C 1S 0.02310 -0.02348 0.03966 -0.00001 -0.02881 36 1PX 0.14695 0.33683 0.17558 -0.00054 0.13738 37 1PY -0.02960 -0.12041 0.45632 -0.00097 0.29348 38 1PZ 0.00017 0.00008 0.00033 0.26513 0.00064 39 15 H 1S 0.09657 0.18680 0.24691 -0.00056 0.18451 40 16 H 1S 0.02606 0.08308 -0.30737 0.00070 -0.23304 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 1 1 C 1S -0.02577 -0.01981 0.00002 0.00004 0.00001 2 1PX 0.29234 -0.06091 0.00026 -0.00008 -0.00016 3 1PY 0.00799 0.28093 -0.00015 -0.00002 0.00006 4 1PZ -0.00008 -0.00009 0.44507 -0.26084 -0.32265 5 2 C 1S -0.02342 0.02986 0.00003 -0.00002 0.00000 6 1PX -0.34205 0.11529 0.00001 -0.00017 -0.00008 7 1PY 0.05010 -0.29124 0.00009 -0.00006 -0.00010 8 1PZ 0.00017 -0.00021 0.22610 -0.42992 -0.36637 9 3 C 1S -0.06396 -0.02317 0.00000 0.00008 0.00002 10 1PX 0.29203 -0.12190 0.00003 0.00000 -0.00003 11 1PY -0.01295 0.37177 -0.00009 -0.00014 -0.00001 12 1PZ 0.00013 -0.00040 -0.35977 -0.35014 0.23240 13 4 C 1S 0.06394 -0.02316 0.00001 -0.00004 -0.00001 14 1PX -0.29201 -0.12205 0.00017 -0.00007 0.00008 15 1PY -0.01281 -0.37176 0.00006 0.00015 -0.00001 16 1PZ 0.00002 -0.00017 -0.36064 0.34924 -0.23238 17 5 C 1S 0.02343 0.02987 -0.00001 -0.00001 0.00002 18 1PX 0.34206 0.11542 -0.00001 -0.00002 0.00004 19 1PY 0.04995 0.29129 -0.00018 -0.00043 -0.00019 20 1PZ 0.00010 0.00017 0.22506 0.43046 0.36637 21 6 C 1S 0.02578 -0.01980 0.00006 -0.00005 -0.00001 22 1PX -0.29232 -0.06100 0.00012 0.00004 0.00010 23 1PY 0.00819 -0.28092 -0.00008 -0.00002 -0.00014 24 1PZ 0.00016 -0.00012 0.44444 0.26193 0.32264 25 7 H 1S -0.23254 0.14927 -0.00008 -0.00002 0.00003 26 8 H 1S 0.02515 -0.24149 0.00006 0.00001 -0.00003 27 9 H 1S -0.02501 -0.24152 0.00004 0.00015 -0.00002 28 10 H 1S 0.23246 0.14934 -0.00003 -0.00006 -0.00003 29 11 C 1S 0.03690 0.02483 -0.00004 -0.00001 0.00002 30 1PX -0.30503 0.02251 -0.00001 -0.00001 -0.00001 31 1PY 0.06942 -0.20296 0.00006 0.00004 0.00003 32 1PZ 0.00011 -0.00033 -0.34820 -0.35303 0.45572 33 12 H 1S -0.21120 0.11548 -0.00003 -0.00003 -0.00002 34 13 H 1S 0.07543 -0.16740 0.00005 0.00005 0.00001 35 14 C 1S -0.03692 0.02481 0.00000 -0.00002 -0.00002 36 1PX 0.30510 0.02265 0.00023 -0.00017 0.00028 37 1PY 0.06942 0.20298 0.00003 -0.00004 -0.00001 38 1PZ 0.00029 -0.00009 -0.34909 0.35217 -0.45569 39 15 H 1S 0.21123 0.11560 0.00003 -0.00002 0.00002 40 16 H 1S -0.07538 -0.16741 -0.00001 0.00003 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 1 1 C 1S 0.00001 0.00003 0.00004 -0.00005 -0.08025 2 1PX 0.00015 -0.00010 0.00021 -0.00015 0.02053 3 1PY -0.00003 0.00002 -0.00010 0.00020 0.29192 4 1PZ 0.33208 -0.25326 0.46555 -0.33399 0.00017 5 2 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.06714 6 1PX -0.00010 0.00013 -0.00007 -0.00004 -0.08116 7 1PY -0.00008 0.00009 -0.00003 0.00015 0.18326 8 1PZ -0.36677 0.42540 -0.24962 0.34501 -0.00015 9 3 C 1S -0.00002 0.00006 0.00002 0.00004 -0.11691 10 1PX 0.00001 -0.00002 0.00000 -0.00013 -0.11646 11 1PY 0.00002 -0.00004 -0.00005 0.00015 0.49721 12 1PZ -0.24651 -0.37504 -0.35375 -0.44468 0.00010 13 4 C 1S 0.00000 0.00003 -0.00002 -0.00003 0.11676 14 1PX 0.00010 0.00012 -0.00016 -0.00018 0.11698 15 1PY -0.00003 -0.00006 -0.00001 0.00015 0.49732 16 1PZ -0.24648 -0.37284 0.35605 0.44471 -0.00015 17 5 C 1S -0.00003 -0.00003 0.00000 0.00002 0.06735 18 1PX -0.00005 -0.00001 0.00001 -0.00005 0.08163 19 1PY 0.00020 -0.00028 -0.00015 0.00027 0.18344 20 1PZ -0.36677 0.42691 0.24704 -0.34502 0.00030 21 6 C 1S 0.00002 0.00004 -0.00006 0.00003 0.08024 22 1PX 0.00008 -0.00002 -0.00012 0.00000 -0.02038 23 1PY -0.00016 0.00009 0.00014 0.00006 0.29190 24 1PZ 0.33205 -0.25608 -0.46401 0.33400 -0.00005 25 7 H 1S 0.00002 -0.00003 0.00001 -0.00008 -0.07604 26 8 H 1S 0.00001 -0.00003 0.00005 -0.00009 -0.19881 27 9 H 1S -0.00001 -0.00006 0.00001 0.00013 0.19880 28 10 H 1S 0.00002 -0.00006 0.00003 0.00001 0.07623 29 11 C 1S 0.00003 -0.00001 0.00003 0.00001 -0.01472 30 1PX 0.00000 0.00004 -0.00002 0.00000 0.01457 31 1PY 0.00000 0.00003 0.00000 0.00003 0.10421 32 1PZ 0.44098 0.33815 0.30936 0.26767 -0.00005 33 12 H 1S -0.00001 0.00000 -0.00001 0.00004 0.09170 34 13 H 1S -0.00001 0.00000 0.00000 -0.00005 -0.15358 35 14 C 1S 0.00003 -0.00003 0.00000 0.00008 0.01464 36 1PX -0.00028 -0.00016 0.00017 0.00006 -0.01435 37 1PY 0.00001 -0.00002 0.00000 0.00007 0.10416 38 1PZ 0.44096 0.33624 -0.31145 -0.26770 0.00009 39 15 H 1S 0.00000 0.00004 0.00000 -0.00004 -0.09191 40 16 H 1S 0.00000 -0.00002 -0.00001 0.00003 0.15363 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20049 1 1 C 1S -0.00985 0.18151 -0.15369 0.17702 0.34094 2 1PX 0.12787 0.03524 0.12014 0.35725 0.15372 3 1PY 0.01600 -0.36605 0.37411 0.11154 0.03274 4 1PZ -0.00013 -0.00014 0.00001 -0.00014 -0.00007 5 2 C 1S 0.17197 0.11842 0.15501 -0.27693 -0.20956 6 1PX 0.39290 0.16413 0.36036 0.15772 0.21161 7 1PY -0.15126 -0.12356 -0.02865 0.28530 0.10628 8 1PZ -0.00001 0.00004 -0.00012 -0.00009 -0.00008 9 3 C 1S -0.15666 -0.38183 -0.19695 0.19130 0.22547 10 1PX 0.40176 0.17089 0.25987 0.01521 0.23287 11 1PY -0.11733 0.27459 -0.14155 0.12321 0.07186 12 1PZ -0.00012 -0.00008 0.00000 0.00001 0.00005 13 4 C 1S -0.15671 0.38187 0.19690 0.19108 -0.22495 14 1PX 0.40161 -0.17098 -0.25989 0.01494 -0.23211 15 1PY 0.11676 0.27455 -0.14151 -0.12317 0.07153 16 1PZ 0.00021 0.00000 -0.00006 0.00009 -0.00014 17 5 C 1S 0.17187 -0.11845 -0.15500 -0.27682 0.21042 18 1PX 0.39277 -0.16421 -0.36034 0.15758 -0.21189 19 1PY 0.15101 -0.12361 -0.02864 -0.28524 0.10623 20 1PZ 0.00002 -0.00008 0.00002 -0.00023 0.00009 21 6 C 1S -0.00999 -0.18150 0.15369 0.17683 -0.34068 22 1PX 0.12788 -0.03527 -0.12013 0.35712 -0.15488 23 1PY -0.01645 -0.36605 0.37411 -0.11154 0.03261 24 1PZ -0.00001 -0.00006 0.00015 -0.00007 0.00006 25 7 H 1S 0.16750 0.07644 0.07827 0.13001 -0.15874 26 8 H 1S 0.00577 0.03588 -0.13238 -0.06878 0.06612 27 9 H 1S 0.00551 -0.03589 0.13238 -0.06883 -0.06683 28 10 H 1S 0.16739 -0.07649 -0.07826 0.13007 0.15750 29 11 C 1S -0.05393 0.06418 0.03832 -0.12460 -0.16870 30 1PX 0.15187 -0.03534 0.01818 0.07729 0.26158 31 1PY 0.01321 0.01909 -0.05304 0.17334 0.14105 32 1PZ 0.00006 0.00002 -0.00001 0.00000 -0.00002 33 12 H 1S -0.13991 -0.01120 -0.10520 0.11195 -0.05398 34 13 H 1S 0.05640 -0.11027 0.04016 -0.09038 -0.00854 35 14 C 1S -0.05398 -0.06418 -0.03831 -0.12445 0.16839 36 1PX 0.15192 0.03531 -0.01822 0.07706 -0.26081 37 1PY -0.01331 0.01912 -0.05301 -0.17316 0.14046 38 1PZ 0.00006 -0.00002 -0.00003 0.00000 -0.00012 39 15 H 1S -0.13984 0.01120 0.10522 0.11200 0.05375 40 16 H 1S 0.05624 0.11028 -0.04013 -0.09032 0.00829 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.12791 -0.30607 -0.08736 -0.07176 0.08871 2 1PX 0.24510 0.04458 -0.07078 -0.02797 -0.25960 3 1PY -0.06878 -0.11295 -0.03325 -0.06911 -0.10035 4 1PZ -0.00015 -0.00001 0.00001 0.00001 0.00010 5 2 C 1S -0.18080 0.12865 -0.09856 0.24228 0.24825 6 1PX 0.04149 -0.18380 -0.09723 0.03314 -0.07266 7 1PY -0.10572 -0.07695 -0.31496 0.10526 0.15743 8 1PZ 0.00006 0.00005 0.00009 -0.00003 -0.00002 9 3 C 1S -0.19069 0.19755 0.12448 -0.12242 0.00955 10 1PX -0.19681 0.23392 0.15764 0.05867 0.04688 11 1PY -0.12594 0.12609 0.09975 -0.13779 0.04870 12 1PZ 0.00001 0.00001 -0.00001 -0.00001 0.00001 13 4 C 1S -0.19140 -0.19743 0.12511 -0.12215 -0.00921 14 1PX -0.19749 -0.23346 0.15828 0.05886 -0.04697 15 1PY 0.12630 0.12603 -0.10019 0.13790 0.04825 16 1PZ -0.00014 -0.00008 0.00005 0.00003 -0.00002 17 5 C 1S -0.18003 -0.12860 -0.09835 0.24148 -0.24935 18 1PX 0.04077 0.18353 -0.09768 0.03329 0.07289 19 1PY 0.10616 -0.07614 0.31506 -0.10466 0.15799 20 1PZ 0.00012 -0.00004 0.00018 -0.00007 0.00009 21 6 C 1S -0.12918 0.30565 -0.08806 -0.07235 -0.08795 22 1PX 0.24458 -0.04481 -0.07050 -0.02688 0.25950 23 1PY 0.06888 -0.11271 0.03357 0.06887 -0.10099 24 1PZ -0.00003 -0.00006 0.00002 0.00003 -0.00010 25 7 H 1S 0.33552 0.30951 0.01510 0.05840 -0.21698 26 8 H 1S 0.24075 -0.02293 0.35687 -0.26472 -0.31000 27 9 H 1S 0.24056 0.02365 0.35680 -0.26365 0.31124 28 10 H 1S 0.33615 -0.30930 0.01596 0.05955 0.21613 29 11 C 1S 0.10821 -0.09463 -0.08025 -0.02338 -0.01551 30 1PX -0.25962 0.27731 0.03950 -0.30859 0.18323 31 1PY -0.15025 0.15947 0.31159 0.22998 -0.19574 32 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 33 12 H 1S 0.08079 -0.11723 0.15067 0.34571 -0.24142 34 13 H 1S 0.05264 -0.06976 -0.24854 -0.19737 0.21212 35 14 C 1S 0.10879 0.09448 -0.08062 -0.02353 0.01523 36 1PX -0.26055 -0.27759 0.04042 -0.30896 -0.18230 37 1PY 0.15054 0.15839 -0.31193 -0.23103 -0.19480 38 1PZ -0.00011 -0.00016 0.00002 -0.00017 -0.00010 39 15 H 1S 0.08106 0.11796 0.15030 0.34663 0.24053 40 16 H 1S 0.05253 0.06886 -0.24856 -0.19824 -0.21103 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 1 1 C 1S -0.24831 -0.05355 -0.06261 0.18668 -0.04198 2 1PX 0.08730 -0.35079 0.11623 -0.01869 -0.11723 3 1PY -0.19822 0.18090 0.07298 0.14410 0.00903 4 1PZ -0.00006 0.00016 -0.00004 0.00003 0.00005 5 2 C 1S 0.11406 0.02158 -0.19933 -0.08249 0.10516 6 1PX -0.19630 -0.05013 -0.02043 0.17373 -0.01000 7 1PY 0.09222 -0.33532 -0.13876 0.00866 -0.08476 8 1PZ 0.00004 0.00007 0.00003 -0.00005 0.00000 9 3 C 1S 0.09642 -0.03252 -0.08487 -0.14636 0.00812 10 1PX -0.03142 0.10870 -0.09597 -0.10390 0.20763 11 1PY 0.05705 0.05362 0.23343 -0.14333 0.06718 12 1PZ 0.00001 -0.00002 -0.00001 0.00002 0.00000 13 4 C 1S 0.09632 0.03246 0.08557 -0.14610 -0.00820 14 1PX -0.03168 -0.10875 0.09632 -0.10358 -0.20765 15 1PY -0.05734 0.05365 0.23283 0.14400 0.06725 16 1PZ -0.00003 0.00000 0.00004 -0.00006 -0.00008 17 5 C 1S 0.11333 -0.02164 0.19968 -0.08189 -0.10514 18 1PX -0.19624 0.05022 0.01961 0.17378 0.01004 19 1PY -0.09183 -0.33534 -0.13880 -0.00905 -0.08476 20 1PZ -0.00003 -0.00019 -0.00007 0.00001 -0.00003 21 6 C 1S -0.24859 0.05365 0.06175 0.18685 0.04200 22 1PX 0.08805 0.35080 -0.11609 -0.01906 0.11722 23 1PY 0.19801 0.18083 0.07365 -0.14389 0.00902 24 1PZ 0.00006 0.00000 0.00005 -0.00006 -0.00003 25 7 H 1S 0.30472 -0.29388 0.09604 -0.18629 -0.05400 26 8 H 1S -0.14661 0.27265 0.23715 0.05998 -0.01443 27 9 H 1S -0.14580 -0.27263 -0.23744 0.05928 0.01441 28 10 H 1S 0.30539 0.29380 -0.09513 -0.18658 0.05398 29 11 C 1S 0.20574 0.06908 -0.08327 0.38047 -0.39845 30 1PX 0.20749 0.08782 0.11251 -0.02631 -0.15511 31 1PY 0.08704 0.09522 -0.33595 0.10306 0.00292 32 1PZ -0.00002 0.00000 0.00002 -0.00003 0.00003 33 12 H 1S -0.25507 -0.09296 -0.16835 -0.18060 0.41116 34 13 H 1S -0.21342 -0.13878 0.34795 -0.35610 0.25174 35 14 C 1S 0.20563 -0.06910 0.08243 0.38064 0.39850 36 1PX 0.20738 -0.08788 -0.11191 -0.02660 0.15502 37 1PY -0.08686 0.09537 -0.33590 -0.10400 0.00291 38 1PZ 0.00011 -0.00006 -0.00007 -0.00001 0.00009 39 15 H 1S -0.25489 0.09293 0.16845 -0.18006 -0.41107 40 16 H 1S -0.21328 0.13896 -0.34730 -0.35705 -0.25184 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10714 2 1PX -0.06421 1.04554 3 1PY 0.02561 -0.03475 0.99086 4 1PZ 0.00003 -0.00002 0.00000 0.99459 5 2 C 1S 0.31785 0.44427 0.24924 -0.00014 1.11381 6 1PX -0.42659 -0.41864 -0.32257 0.00041 0.01214 7 1PY -0.27084 -0.32669 -0.07134 0.00024 0.06503 8 1PZ 0.00016 0.00053 0.00003 0.92195 0.00000 9 3 C 1S -0.00152 -0.01880 -0.00026 0.00001 0.26918 10 1PX 0.00363 0.01950 0.00935 -0.00002 -0.41741 11 1PY -0.00188 -0.01990 0.00597 0.00000 0.20854 12 1PZ 0.00000 0.00001 -0.00001 0.00609 0.00003 13 4 C 1S -0.02468 -0.01011 0.01606 0.00001 -0.01199 14 1PX 0.01877 0.00090 -0.02435 0.00002 0.00120 15 1PY -0.00472 -0.00949 -0.01533 0.00003 -0.01686 16 1PZ 0.00001 -0.00003 -0.00001 -0.05961 0.00000 17 5 C 1S 0.00172 -0.00729 0.00449 0.00001 -0.02041 18 1PX 0.00227 0.01024 -0.02141 -0.00001 -0.00213 19 1PY -0.01306 0.00893 0.02059 0.00000 -0.01384 20 1PZ -0.00001 0.00000 0.00004 -0.00067 0.00001 21 6 C 1S 0.26319 0.01095 -0.47536 -0.00007 0.00172 22 1PX 0.01094 0.08379 -0.00215 0.00007 -0.00729 23 1PY 0.47536 0.00216 -0.67593 -0.00017 -0.00449 24 1PZ 0.00016 0.00009 -0.00031 0.30491 0.00000 25 7 H 1S 0.57133 -0.70866 0.36720 0.00032 -0.01853 26 8 H 1S -0.01685 -0.01581 -0.00332 -0.00001 0.56812 27 9 H 1S 0.04871 0.00317 -0.07552 0.00000 0.00771 28 10 H 1S -0.01915 -0.00189 0.02385 -0.00002 0.03880 29 11 C 1S 0.02297 0.02893 0.01558 -0.00004 -0.02007 30 1PX -0.02521 -0.02907 -0.01908 0.00004 0.02802 31 1PY -0.00932 -0.01445 -0.00759 0.00001 -0.01322 32 1PZ -0.00002 -0.00012 0.00002 -0.23085 0.00000 33 12 H 1S -0.00722 -0.01104 -0.00431 0.00002 0.05532 34 13 H 1S 0.00485 0.00625 0.00095 0.00000 -0.01999 35 14 C 1S 0.00394 0.00162 -0.00006 0.00000 0.02015 36 1PX -0.00618 -0.00149 0.00294 0.00001 -0.02325 37 1PY 0.00521 0.00186 -0.00257 0.00000 0.01831 38 1PZ -0.00001 -0.00001 0.00000 -0.01138 -0.00004 39 15 H 1S -0.00208 -0.00035 0.00314 0.00000 0.00429 40 16 H 1S -0.00149 -0.00150 -0.00131 0.00000 -0.00756 6 7 8 9 10 6 1PX 0.97900 7 1PY 0.00220 1.07028 8 1PZ 0.00000 0.00000 1.00634 9 3 C 1S 0.41994 -0.23524 -0.00011 1.08954 10 1PX -0.51056 0.31881 0.00014 -0.00952 0.94794 11 1PY 0.29637 -0.07020 -0.00002 -0.01441 0.00323 12 1PZ 0.00008 0.00001 0.26849 -0.00002 0.00000 13 4 C 1S -0.02068 0.01969 0.00001 0.27526 0.00046 14 1PX 0.00341 0.01293 0.00000 0.00046 0.08963 15 1PY -0.03265 0.02670 0.00000 0.47294 0.00522 16 1PZ 0.00001 -0.00001 0.00731 -0.00002 -0.00001 17 5 C 1S -0.00213 0.01384 0.00000 -0.01199 0.00120 18 1PX -0.01973 0.00219 -0.00001 -0.02068 0.00341 19 1PY -0.00219 0.00724 0.00016 -0.01969 -0.01293 20 1PZ -0.00010 -0.00006 -0.27085 0.00000 0.00000 21 6 C 1S 0.00227 0.01306 0.00000 -0.02467 0.01877 22 1PX 0.01024 -0.00893 -0.00003 -0.01010 0.00090 23 1PY 0.02141 0.02059 -0.00003 -0.01606 0.02435 24 1PZ 0.00000 0.00003 -0.00067 0.00003 0.00002 25 7 H 1S 0.01191 0.01302 0.00001 0.05088 -0.06794 26 8 H 1S 0.01237 0.79881 -0.00012 -0.01574 0.02549 27 9 H 1S 0.00054 -0.00266 0.00000 0.03968 0.00231 28 10 H 1S -0.04499 -0.02875 0.00006 0.00571 -0.00663 29 11 C 1S -0.01394 -0.00720 0.00001 0.32924 0.42322 30 1PX 0.02558 -0.02083 -0.00003 -0.43422 -0.39106 31 1PY 0.00636 -0.00586 -0.00001 -0.28306 -0.33640 32 1PZ 0.00002 0.00000 0.00553 -0.00003 0.00001 33 12 H 1S 0.06800 -0.02915 -0.00002 -0.00698 -0.00117 34 13 H 1S -0.01903 0.01208 0.00000 -0.00820 -0.01755 35 14 C 1S 0.02814 -0.01804 0.00000 -0.01295 -0.00326 36 1PX -0.03230 0.01896 -0.00005 0.00523 -0.00023 37 1PY 0.02449 -0.01284 0.00000 -0.02809 0.01121 38 1PZ -0.00002 0.00005 0.06661 0.00001 0.00001 39 15 H 1S 0.00569 -0.00437 -0.00001 -0.01746 -0.00049 40 16 H 1S -0.01142 0.00837 0.00001 0.05377 0.00264 11 12 13 14 15 11 1PY 0.94900 12 1PZ -0.00001 0.95139 13 4 C 1S -0.47295 0.00001 1.08953 14 1PX -0.00522 -0.00004 -0.00952 0.94794 15 1PY -0.66025 0.00004 0.01441 -0.00323 0.94900 16 1PZ 0.00003 0.24623 -0.00002 0.00001 0.00000 17 5 C 1S 0.01686 0.00000 0.26917 -0.41742 -0.20854 18 1PX 0.03265 0.00000 0.41993 -0.51057 -0.29636 19 1PY 0.02670 -0.00001 0.23524 -0.31881 -0.07020 20 1PZ 0.00002 0.00731 0.00008 -0.00017 -0.00010 21 6 C 1S 0.00472 0.00000 -0.00152 0.00363 0.00188 22 1PX 0.00949 -0.00002 -0.01880 0.01950 0.01989 23 1PY -0.01533 0.00003 0.00026 -0.00935 0.00597 24 1PZ -0.00007 -0.05961 0.00000 -0.00003 0.00001 25 7 H 1S 0.03232 -0.00001 0.00571 -0.00663 -0.00080 26 8 H 1S -0.00230 -0.00001 0.03968 0.00231 0.06040 27 9 H 1S -0.06040 0.00001 -0.01573 0.02549 0.00230 28 10 H 1S 0.00080 0.00000 0.05088 -0.06795 -0.03232 29 11 C 1S 0.26532 0.00004 -0.01294 -0.00326 -0.01637 30 1PX -0.32934 0.00001 0.00524 -0.00023 0.01767 31 1PY -0.08094 0.00002 0.02809 -0.01122 0.03209 32 1PZ -0.00001 0.92798 0.00000 -0.00002 0.00002 33 12 H 1S -0.01819 -0.00001 -0.01745 -0.00050 -0.02375 34 13 H 1S 0.00764 -0.00001 0.05377 0.00264 0.07599 35 14 C 1S 0.01638 0.00000 0.32926 0.42323 -0.26534 36 1PX -0.01767 -0.00002 -0.43424 -0.39106 0.32936 37 1PY 0.03208 0.00001 0.28302 0.33635 -0.08091 38 1PZ -0.00002 0.01117 -0.00023 -0.00059 0.00023 39 15 H 1S 0.02377 0.00000 -0.00697 -0.00115 0.01819 40 16 H 1S -0.07600 0.00001 -0.00820 -0.01756 -0.00763 16 17 18 19 20 16 1PZ 0.95139 17 5 C 1S -0.00014 1.11381 18 1PX -0.00021 0.01214 0.97900 19 1PY -0.00018 -0.06503 -0.00219 1.07028 20 1PZ 0.26848 -0.00004 0.00000 0.00002 1.00632 21 6 C 1S 0.00001 0.31785 -0.42659 0.27084 0.00020 22 1PX 0.00004 0.44427 -0.41864 0.32669 0.00037 23 1PY 0.00000 -0.24923 0.32257 -0.07134 -0.00044 24 1PZ 0.00609 -0.00018 0.00032 -0.00060 0.92195 25 7 H 1S 0.00000 0.03880 -0.04499 0.02875 0.00003 26 8 H 1S 0.00000 0.00771 0.00054 0.00266 -0.00001 27 9 H 1S -0.00002 0.56812 0.01237 -0.79882 -0.00044 28 10 H 1S -0.00004 -0.01853 0.01190 -0.01302 0.00000 29 11 C 1S 0.00000 0.02015 0.02814 0.01803 0.00002 30 1PX 0.00001 -0.02325 -0.03230 -0.01896 -0.00002 31 1PY 0.00000 -0.01832 -0.02449 -0.01284 -0.00002 32 1PZ 0.01117 0.00002 0.00004 -0.00003 0.06662 33 12 H 1S 0.00000 0.00429 0.00569 0.00437 0.00000 34 13 H 1S 0.00000 -0.00756 -0.01142 -0.00837 -0.00001 35 14 C 1S 0.00018 -0.02007 -0.01393 0.00719 0.00001 36 1PX -0.00065 0.02802 0.02558 0.02083 -0.00003 37 1PY 0.00015 0.01321 -0.00636 -0.00585 -0.00001 38 1PZ 0.92798 0.00003 0.00004 -0.00002 0.00553 39 15 H 1S 0.00001 0.05533 0.06800 0.02915 0.00000 40 16 H 1S -0.00001 -0.01999 -0.01903 -0.01207 0.00000 21 22 23 24 25 21 6 C 1S 1.10714 22 1PX -0.06421 1.04554 23 1PY -0.02561 0.03475 0.99086 24 1PZ 0.00001 0.00000 0.00001 0.99461 25 7 H 1S -0.01915 -0.00189 -0.02385 -0.00002 0.85387 26 8 H 1S 0.04871 0.00317 0.07551 0.00005 -0.01496 27 9 H 1S -0.01685 -0.01581 0.00332 0.00000 -0.01328 28 10 H 1S 0.57133 -0.70866 -0.36720 -0.00002 -0.01095 29 11 C 1S 0.00394 0.00162 0.00006 -0.00001 -0.00683 30 1PX -0.00618 -0.00149 -0.00294 0.00000 0.01077 31 1PY -0.00521 -0.00186 -0.00257 0.00001 0.00358 32 1PZ -0.00001 0.00000 0.00001 -0.01138 0.00001 33 12 H 1S -0.00208 -0.00035 -0.00314 -0.00001 0.01168 34 13 H 1S -0.00149 -0.00150 0.00132 0.00001 -0.00425 35 14 C 1S 0.02297 0.02893 -0.01558 -0.00006 0.00533 36 1PX -0.02521 -0.02907 0.01908 0.00020 -0.00575 37 1PY 0.00932 0.01445 -0.00759 -0.00002 0.00317 38 1PZ -0.00006 -0.00012 0.00013 -0.23084 -0.00001 39 15 H 1S -0.00722 -0.01104 0.00431 0.00002 0.00070 40 16 H 1S 0.00485 0.00625 -0.00095 -0.00001 -0.00060 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.01178 0.84926 28 10 H 1S -0.01328 -0.01496 0.85387 29 11 C 1S -0.01068 -0.00729 0.00533 1.12372 30 1PX 0.00544 0.00701 -0.00575 0.05137 1.07582 31 1PY 0.00940 0.00751 -0.00317 0.03327 -0.05269 32 1PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 33 12 H 1S 0.00439 -0.00339 0.00070 0.55483 0.72879 34 13 H 1S 0.01944 0.00982 -0.00060 0.55662 -0.02336 35 14 C 1S -0.00729 -0.01067 -0.00683 -0.02106 -0.01377 36 1PX 0.00701 0.00544 0.01077 -0.01377 -0.02520 37 1PY -0.00751 -0.00940 -0.00358 -0.01396 -0.00836 38 1PZ 0.00002 0.00006 0.00002 -0.00001 -0.00003 39 15 H 1S -0.00339 0.00439 0.01168 0.00086 0.00182 40 16 H 1S 0.00982 0.01943 -0.00424 0.00747 0.00637 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04768 33 12 H 1S -0.35167 -0.00002 0.84180 34 13 H 1S 0.80880 -0.00004 0.00500 0.84360 35 14 C 1S 0.01396 -0.00003 0.00085 0.00748 1.12371 36 1PX 0.00836 0.00018 0.00181 0.00637 0.05135 37 1PY 0.00450 -0.00002 0.01323 0.00333 -0.03328 38 1PZ -0.00001 -0.28029 -0.00001 0.00000 0.00002 39 15 H 1S -0.01324 0.00001 0.04354 -0.00135 0.55477 40 16 H 1S -0.00332 0.00001 -0.00135 0.00572 0.55666 36 37 38 39 40 36 1PX 1.07583 37 1PY 0.05269 1.11883 38 1PZ 0.00002 0.00002 1.04767 39 15 H 1S 0.72877 0.35180 0.00038 0.84180 40 16 H 1S -0.02320 -0.80878 -0.00001 0.00502 0.84359 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10714 2 1PX 0.00000 1.04554 3 1PY 0.00000 0.00000 0.99086 4 1PZ 0.00000 0.00000 0.00000 0.99459 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11381 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97900 7 1PY 0.00000 1.07028 8 1PZ 0.00000 0.00000 1.00634 9 3 C 1S 0.00000 0.00000 0.00000 1.08954 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94794 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94900 12 1PZ 0.00000 0.95139 13 4 C 1S 0.00000 0.00000 1.08953 14 1PX 0.00000 0.00000 0.00000 0.94794 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94900 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95139 17 5 C 1S 0.00000 1.11381 18 1PX 0.00000 0.00000 0.97900 19 1PY 0.00000 0.00000 0.00000 1.07028 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00632 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10714 22 1PX 0.00000 1.04554 23 1PY 0.00000 0.00000 0.99086 24 1PZ 0.00000 0.00000 0.00000 0.99461 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.84926 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12372 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04768 33 12 H 1S 0.00000 0.00000 0.84180 34 13 H 1S 0.00000 0.00000 0.00000 0.84360 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12371 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07583 37 1PY 0.00000 1.11883 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10714 2 1PX 1.04554 3 1PY 0.99086 4 1PZ 0.99459 5 2 C 1S 1.11381 6 1PX 0.97900 7 1PY 1.07028 8 1PZ 1.00634 9 3 C 1S 1.08954 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95139 13 4 C 1S 1.08953 14 1PX 0.94794 15 1PY 0.94900 16 1PZ 0.95139 17 5 C 1S 1.11381 18 1PX 0.97900 19 1PY 1.07028 20 1PZ 1.00632 21 6 C 1S 1.10714 22 1PX 1.04554 23 1PY 0.99086 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12372 30 1PX 1.07582 31 1PY 1.11882 32 1PZ 1.04768 33 12 H 1S 0.84180 34 13 H 1S 0.84360 35 14 C 1S 1.12371 36 1PX 1.07583 37 1PY 1.11883 38 1PZ 1.04767 39 15 H 1S 0.84180 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138133 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843600 0.000000 0.000000 0.000000 14 C 0.000000 4.366044 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138133 2 C -0.169429 3 C 0.062128 4 C 0.062132 5 C -0.169417 6 C -0.138148 7 H 0.146125 8 H 0.150741 9 H 0.150741 10 H 0.146127 11 C -0.366036 12 H 0.158203 13 H 0.156400 14 C -0.366044 15 H 0.158200 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007993 2 C -0.018688 3 C 0.062128 4 C 0.062132 5 C -0.018676 6 C 0.007979 11 C -0.051433 14 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2466 Y= 0.0001 Z= -0.0001 Tot= 0.2466 N-N= 1.866666868613D+02 E-N=-3.231304289107D+02 KE=-2.480822373830D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086318 -1.081321 2 O -1.009419 -1.000130 3 O -0.986891 -0.982684 4 O -0.899549 -0.888581 5 O -0.832943 -0.832221 6 O -0.764122 -0.752323 7 O -0.716579 -0.712484 8 O -0.625632 -0.604290 9 O -0.602187 -0.556574 10 O -0.589344 -0.589835 11 O -0.524627 -0.505936 12 O -0.520463 -0.476460 13 O -0.503319 -0.506221 14 O -0.489483 -0.472683 15 O -0.483803 -0.468016 16 O -0.445082 -0.422625 17 O -0.423333 -0.419218 18 O -0.396353 -0.399899 19 O -0.394918 -0.395013 20 O -0.315706 -0.337598 21 V -0.025017 -0.291014 22 V 0.042003 -0.252204 23 V 0.042292 -0.247880 24 V 0.098302 -0.215646 25 V 0.143741 -0.196683 26 V 0.146435 -0.192312 27 V 0.157596 -0.207702 28 V 0.171051 -0.177262 29 V 0.192488 -0.180379 30 V 0.200486 -0.188875 31 V 0.201364 -0.206632 32 V 0.214883 -0.188825 33 V 0.217911 -0.200713 34 V 0.220569 -0.217488 35 V 0.222262 -0.214209 36 V 0.225203 -0.215765 37 V 0.227157 -0.182092 38 V 0.230282 -0.198171 39 V 0.231217 -0.221387 40 V 0.242852 -0.220061 Total kinetic energy from orbitals=-2.480822373830D+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 -0.000011653 -0.000016981 0.000000448 2 6 -0.000008920 -0.000016997 0.000001774 3 6 -0.000007784 -0.000017833 -0.000009561 4 6 0.000041183 0.000022274 -0.000000148 5 6 -0.000009403 0.000009314 0.000004330 6 6 -0.000011994 0.000018975 0.000001613 7 1 0.000001153 0.000007252 0.000006146 8 1 0.000012462 0.000000770 -0.000009390 9 1 0.000013270 0.000001131 -0.000007463 10 1 0.000000901 -0.000007103 0.000000821 11 6 0.000008603 0.000025348 0.000016915 12 1 -0.000006877 -0.000017324 -0.000002629 13 1 0.000010936 -0.000002285 -0.000005123 14 6 -0.000061097 -0.000009236 -0.000000977 15 1 -0.000001452 0.000006684 0.000004976 16 1 0.000030668 -0.000003987 -0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061097 RMS 0.000015233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037993 RMS 0.000009979 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01034 0.01453 0.01590 0.01769 0.01850 Eigenvalues --- 0.01997 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02835 0.02835 0.02835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32858 0.34042 0.34809 0.34810 Eigenvalues --- 0.34966 0.34966 0.35060 0.35998 0.36003 Eigenvalues --- 0.36054 0.36057 0.36619 0.53126 0.54836 Eigenvalues --- 0.56408 0.56416 RFO step: Lambda=-4.84726503D-08 EMin= 1.03378623D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017204 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00002 0.00000 -0.00003 -0.00003 2.54496 R2 2.75564 -0.00002 0.00000 -0.00007 -0.00007 2.75558 R3 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R4 2.78437 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R5 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R6 2.81094 -0.00001 0.00000 -0.00004 -0.00004 2.81091 R7 2.53902 -0.00001 0.00000 -0.00001 -0.00001 2.53900 R8 2.78438 -0.00001 0.00000 -0.00001 -0.00001 2.78436 R9 2.53895 0.00003 0.00000 0.00005 0.00005 2.53901 R10 2.54499 -0.00002 0.00000 -0.00003 -0.00003 2.54496 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R13 2.04077 0.00001 0.00000 0.00004 0.00004 2.04081 R14 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03997 R15 2.04085 0.00000 0.00000 0.00001 0.00001 2.04086 R16 2.03992 0.00000 0.00000 0.00001 0.00001 2.03993 A1 2.10625 0.00000 0.00000 -0.00001 -0.00001 2.10624 A2 2.12948 -0.00001 0.00000 -0.00003 -0.00003 2.12944 A3 2.04746 0.00001 0.00000 0.00004 0.00004 2.04750 A4 2.13216 0.00001 0.00000 0.00003 0.00003 2.13218 A5 2.12063 -0.00002 0.00000 -0.00009 -0.00009 2.12053 A6 2.03040 0.00001 0.00000 0.00007 0.00007 2.03047 A7 2.04479 -0.00001 0.00000 -0.00002 -0.00002 2.04477 A8 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09613 A9 2.14223 0.00002 0.00000 0.00006 0.00006 2.14229 A10 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 A11 2.14226 0.00001 0.00000 0.00005 0.00005 2.14230 A12 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09613 A13 2.13217 0.00000 0.00000 0.00002 0.00002 2.13219 A14 2.03038 0.00001 0.00000 0.00008 0.00008 2.03046 A15 2.12063 -0.00002 0.00000 -0.00009 -0.00009 2.12054 A16 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.04746 0.00001 0.00000 0.00004 0.00004 2.04750 A18 2.12948 -0.00001 0.00000 -0.00004 -0.00004 2.12945 A19 2.15879 -0.00001 0.00000 -0.00007 -0.00007 2.15873 A20 2.15348 -0.00001 0.00000 -0.00004 -0.00004 2.15345 A21 1.97091 0.00002 0.00000 0.00010 0.00010 1.97101 A22 2.15859 0.00001 0.00000 0.00008 0.00008 2.15868 A23 2.15380 -0.00004 0.00000 -0.00024 -0.00024 2.15356 A24 1.97079 0.00002 0.00000 0.00015 0.00015 1.97095 D1 -0.00054 0.00000 0.00000 0.00026 0.00026 -0.00028 D2 3.14104 0.00000 0.00000 0.00023 0.00023 3.14128 D3 3.14118 0.00000 0.00000 0.00019 0.00019 3.14136 D4 -0.00043 0.00000 0.00000 0.00016 0.00016 -0.00027 D5 0.00022 0.00000 0.00000 -0.00005 -0.00005 0.00017 D6 -3.14120 0.00000 0.00000 -0.00016 -0.00016 -3.14136 D7 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14147 D8 0.00028 0.00000 0.00000 -0.00009 -0.00009 0.00019 D9 0.00019 0.00000 0.00000 -0.00022 -0.00022 -0.00003 D10 -3.14121 -0.00001 0.00000 -0.00034 -0.00034 -3.14155 D11 -3.14139 0.00000 0.00000 -0.00019 -0.00019 -3.14158 D12 0.00039 0.00000 0.00000 -0.00032 -0.00032 0.00008 D13 0.00044 0.00000 0.00000 -0.00002 -0.00002 0.00042 D14 -3.14099 0.00000 0.00000 -0.00008 -0.00008 -3.14107 D15 -3.14135 0.00000 0.00000 0.00011 0.00011 -3.14124 D16 0.00041 0.00000 0.00000 0.00005 0.00005 0.00046 D17 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14151 D18 -0.00025 0.00000 0.00000 0.00022 0.00022 -0.00003 D19 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D20 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14155 D21 -0.00076 0.00000 0.00000 0.00021 0.00021 -0.00055 D22 3.14085 0.00000 0.00000 0.00022 0.00022 3.14106 D23 3.14067 0.00000 0.00000 0.00028 0.00028 3.14094 D24 -0.00091 0.00000 0.00000 0.00028 0.00028 -0.00063 D25 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D26 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D27 -3.14128 0.00000 0.00000 -0.00018 -0.00018 -3.14146 D28 0.00024 0.00000 0.00000 -0.00009 -0.00009 0.00015 D29 0.00045 0.00000 0.00000 -0.00019 -0.00019 0.00026 D30 -3.14132 0.00000 0.00000 -0.00008 -0.00008 -3.14140 D31 -3.14116 0.00000 0.00000 -0.00019 -0.00019 -3.14135 D32 0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00017 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.423627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6792 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.01 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3109 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1635 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5031 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3334 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1578 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1016 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.7405 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1562 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7422 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1646 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3322 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5032 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6787 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.311 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0103 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6897 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.3854 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9248 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.6783 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.4035 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9182 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0308 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9685 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9761 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0246 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0126 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9776 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.994 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0158 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.011 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -179.9782 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9883 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) 0.0225 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.025 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.9654 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.9862 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) 0.0235 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) 179.9962 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) -0.0142 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) 0.0076 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) -180.0028 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0437 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.9572 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 179.9469 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -0.0522 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) 0.008 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) -179.9962 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -179.9821 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) 0.0137 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0258 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9844 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9751 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848883 0.729107 -0.000393 2 6 0 0.690624 1.416261 0.000024 3 6 0 -0.620366 0.743737 0.000182 4 6 0 -0.620379 -0.743751 0.000114 5 6 0 0.690622 -1.416261 0.000466 6 6 0 1.848884 -0.729117 -0.000034 7 1 0 2.816205 1.228612 -0.000894 8 1 0 0.674949 2.506174 0.000275 9 1 0 0.674937 -2.506179 0.001142 10 1 0 2.816205 -1.228624 -0.000023 11 6 0 -1.750491 1.470408 0.000158 12 1 0 -2.740330 1.038591 0.000208 13 1 0 -1.762632 2.549849 0.000250 14 6 0 -1.750466 -1.470417 -0.000439 15 1 0 -2.740264 -1.038397 -0.001000 16 1 0 -1.762933 -2.549825 -0.000434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469292 1.473426 0.000000 4 C 2.875164 2.526733 1.487488 0.000000 5 C 2.438068 2.832522 2.526713 1.473429 0.000000 6 C 1.458224 2.438076 2.875151 2.469306 1.346751 7 H 1.088677 2.133848 3.470609 3.962364 3.393149 8 H 2.129810 1.090026 2.187241 3.498555 3.922466 9 H 3.441690 3.922472 3.498538 2.187235 1.090031 10 H 2.183672 3.393157 3.962351 3.470621 2.133849 11 C 3.674918 2.441715 1.343590 2.485891 3.780462 12 H 4.599637 3.451678 2.140371 2.769645 4.218736 13 H 4.044520 2.702496 2.137010 3.486050 4.663527 14 C 4.218201 3.780454 2.485881 1.343555 2.441689 15 H 4.917758 4.218571 2.769471 2.140264 3.451632 16 H 4.878177 4.663666 3.486117 2.137132 2.702758 6 7 8 9 10 6 C 0.000000 7 H 2.183670 0.000000 8 H 3.441690 2.493420 0.000000 9 H 2.129813 4.305078 5.012353 0.000000 10 H 1.088677 2.457236 4.305078 2.493427 0.000000 11 C 4.218224 4.573093 2.637342 4.657891 5.304666 12 H 4.917894 5.559783 3.717248 4.922341 6.001279 13 H 4.877978 4.765650 2.437972 5.612946 5.936548 14 C 3.674894 5.304643 4.657887 2.637306 4.573068 15 H 4.599558 6.001140 4.922161 3.717255 5.559724 16 H 4.044774 5.936758 5.613056 2.438261 4.765929 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 1.079509 1.799943 0.000000 14 C 2.940825 2.697212 4.020284 0.000000 15 H 2.696990 2.076988 3.719042 1.079973 0.000000 16 H 4.020252 3.719144 5.099674 1.079480 1.799886 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848883 0.729107 0.000393 2 6 0 -0.690624 1.416261 -0.000024 3 6 0 0.620366 0.743737 -0.000182 4 6 0 0.620379 -0.743751 -0.000114 5 6 0 -0.690622 -1.416261 -0.000466 6 6 0 -1.848884 -0.729117 0.000034 7 1 0 -2.816205 1.228612 0.000894 8 1 0 -0.674949 2.506174 -0.000275 9 1 0 -0.674937 -2.506179 -0.001142 10 1 0 -2.816205 -1.228624 0.000023 11 6 0 1.750491 1.470408 -0.000158 12 1 0 2.740330 1.038591 -0.000208 13 1 0 1.762632 2.549849 -0.000250 14 6 0 1.750466 -1.470417 0.000439 15 1 0 2.740264 -1.038397 0.001000 16 1 0 1.762933 -2.549825 0.000434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180377 2.3557514 1.3600976 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8|SJP115|13-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,1.848883,0.729107,-0.000393|C,0.6906 24,1.416261,0.000024|C,-0.620366,0.743737,0.000182|C,-0.620379,-0.7437 51,0.000114|C,0.690622,-1.416261,0.000466|C,1.848884,-0.729117,-0.0000 34|H,2.816205,1.228612,-0.000894|H,0.674949,2.506174,0.000275|H,0.6749 37,-2.506179,0.001142|H,2.816205,-1.228624,-0.000023|C,-1.750491,1.470 408,0.000158|H,-2.74033,1.038591,0.000208|H,-1.762632,2.549849,0.00025 |C,-1.750466,-1.470417,-0.000439|H,-2.740264,-1.038397,-0.001|H,-1.762 933,-2.549825,-0.000434||Version=EM64W-G09RevD.01|State=1-A|HF=0.08729 05|RMSD=3.497e-009|RMSF=1.523e-005|Dipole=0.0970003,0.0000356,0.000027 8|PG=C01 [X(C8H8)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 09:01:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 3\Exo Diels Alder\o-xylyene PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.848883,0.729107,-0.000393 C,0,0.690624,1.416261,0.000024 C,0,-0.620366,0.743737,0.000182 C,0,-0.620379,-0.743751,0.000114 C,0,0.690622,-1.416261,0.000466 C,0,1.848884,-0.729117,-0.000034 H,0,2.816205,1.228612,-0.000894 H,0,0.674949,2.506174,0.000275 H,0,0.674937,-2.506179,0.001142 H,0,2.816205,-1.228624,-0.000023 C,0,-1.750491,1.470408,0.000158 H,0,-2.74033,1.038591,0.000208 H,0,-1.762632,2.549849,0.00025 C,0,-1.750466,-1.470417,-0.000439 H,0,-2.740264,-1.038397,-0.001 H,0,-1.762933,-2.549825,-0.000434 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6792 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.01 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3109 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1635 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5031 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3334 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1578 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.1016 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 122.7405 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1562 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.7422 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1016 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1646 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3322 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5032 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6787 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.311 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0103 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.6897 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.3854 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9248 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.6783 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.4035 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9182 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0308 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9685 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9761 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0246 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0126 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9776 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.994 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0158 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.011 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -179.9782 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9883 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) 0.0225 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.025 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -179.9654 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -179.9862 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 0.0235 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 179.9962 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -0.0142 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) 0.0076 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) 179.9972 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0437 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 179.9572 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 179.9469 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -0.0522 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) 0.008 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) -179.9962 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -179.9821 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,16) 0.0137 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0258 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9844 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.9751 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0147 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 1.848883 0.729107 -0.000393 2 6 0 0.690624 1.416261 0.000024 3 6 0 -0.620366 0.743737 0.000182 4 6 0 -0.620379 -0.743751 0.000114 5 6 0 0.690622 -1.416261 0.000466 6 6 0 1.848884 -0.729117 -0.000034 7 1 0 2.816205 1.228612 -0.000894 8 1 0 0.674949 2.506174 0.000275 9 1 0 0.674937 -2.506179 0.001142 10 1 0 2.816205 -1.228624 -0.000023 11 6 0 -1.750491 1.470408 0.000158 12 1 0 -2.740330 1.038591 0.000208 13 1 0 -1.762632 2.549849 0.000250 14 6 0 -1.750466 -1.470417 -0.000439 15 1 0 -2.740264 -1.038397 -0.001000 16 1 0 -1.762933 -2.549825 -0.000434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469292 1.473426 0.000000 4 C 2.875164 2.526733 1.487488 0.000000 5 C 2.438068 2.832522 2.526713 1.473429 0.000000 6 C 1.458224 2.438076 2.875151 2.469306 1.346751 7 H 1.088677 2.133848 3.470609 3.962364 3.393149 8 H 2.129810 1.090026 2.187241 3.498555 3.922466 9 H 3.441690 3.922472 3.498538 2.187235 1.090031 10 H 2.183672 3.393157 3.962351 3.470621 2.133849 11 C 3.674918 2.441715 1.343590 2.485891 3.780462 12 H 4.599637 3.451678 2.140371 2.769645 4.218736 13 H 4.044520 2.702496 2.137010 3.486050 4.663527 14 C 4.218201 3.780454 2.485881 1.343555 2.441689 15 H 4.917758 4.218571 2.769471 2.140264 3.451632 16 H 4.878177 4.663666 3.486117 2.137132 2.702758 6 7 8 9 10 6 C 0.000000 7 H 2.183670 0.000000 8 H 3.441690 2.493420 0.000000 9 H 2.129813 4.305078 5.012353 0.000000 10 H 1.088677 2.457236 4.305078 2.493427 0.000000 11 C 4.218224 4.573093 2.637342 4.657891 5.304666 12 H 4.917894 5.559783 3.717248 4.922341 6.001279 13 H 4.877978 4.765650 2.437972 5.612946 5.936548 14 C 3.674894 5.304643 4.657887 2.637306 4.573068 15 H 4.599558 6.001140 4.922161 3.717255 5.559724 16 H 4.044774 5.936758 5.613056 2.438261 4.765929 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 1.079509 1.799943 0.000000 14 C 2.940825 2.697212 4.020284 0.000000 15 H 2.696990 2.076988 3.719042 1.079973 0.000000 16 H 4.020252 3.719144 5.099674 1.079480 1.799886 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848883 0.729107 0.000393 2 6 0 -0.690624 1.416261 -0.000024 3 6 0 0.620366 0.743737 -0.000182 4 6 0 0.620379 -0.743751 -0.000114 5 6 0 -0.690622 -1.416261 -0.000466 6 6 0 -1.848884 -0.729117 0.000034 7 1 0 -2.816205 1.228612 0.000894 8 1 0 -0.674949 2.506174 -0.000275 9 1 0 -0.674937 -2.506179 -0.001142 10 1 0 -2.816205 -1.228624 0.000023 11 6 0 1.750491 1.470408 -0.000158 12 1 0 2.740330 1.038591 -0.000208 13 1 0 1.762632 2.549849 -0.000250 14 6 0 1.750466 -1.470417 0.000439 15 1 0 2.740264 -1.038397 0.001000 16 1 0 1.762933 -2.549825 0.000434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180377 2.3557514 1.3600976 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493882578687 1.377812049233 0.000742392409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.305090426810 2.676345171626 -0.000045623388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.172321782041 1.405459278243 -0.000344200117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.172346671180 -1.405485667708 -0.000215698740 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.305086032863 -2.676345673747 -0.000880882339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.493884152062 -1.377831951168 0.000063980728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.321856349366 2.321739491386 0.001689145202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.275469206126 4.735982253698 -0.000519944647 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.275445442019 -4.735992197647 -0.002158337205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321855816287 -2.321763592481 0.000043193740 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 C11 Shell 11 SP 6 bf 29 - 32 3.307948370322 2.778668702125 -0.000298846690 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 5.178473089651 1.962653047339 -0.000393332997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 3.330891301125 4.818516571367 -0.000472701494 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 C14 Shell 14 SP 6 bf 35 - 38 3.307901765159 -2.778685152624 0.000829319811 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 H15 Shell 15 S 6 bf 39 - 39 5.178348818314 -1.962285453965 0.001889456172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.331461215028 -4.818470655565 0.000819871181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6666868613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 3\Exo Diels Alder\o-xylyene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905202761E-01 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 1 1 C 1S 0.33425 0.36965 -0.17342 -0.28919 0.28445 2 1PX 0.11560 0.02842 -0.08439 -0.07218 -0.19075 3 1PY -0.04672 -0.06061 -0.11962 -0.18979 -0.12394 4 1PZ -0.00006 -0.00004 0.00002 0.00000 0.00004 5 2 C 1S 0.35012 0.13731 -0.37811 -0.28293 -0.21154 6 1PX 0.00346 -0.17976 -0.03913 0.19295 -0.15748 7 1PY -0.11790 -0.05535 0.00094 0.01404 0.01198 8 1PZ 0.00001 0.00004 -0.00001 -0.00006 0.00004 9 3 C 1S 0.39202 -0.30071 -0.30434 0.14479 -0.16614 10 1PX -0.05115 -0.18272 0.00275 0.16520 0.24530 11 1PY -0.04423 0.01648 -0.20405 0.09605 0.06972 12 1PZ 0.00002 -0.00001 -0.00001 -0.00003 0.00001 13 4 C 1S 0.39203 -0.30079 0.30428 -0.14476 -0.16615 14 1PX -0.05115 -0.18273 -0.00279 -0.16521 0.24530 15 1PY 0.04422 -0.01643 -0.20404 0.09605 -0.06971 16 1PZ 0.00001 -0.00005 0.00002 -0.00008 0.00010 17 5 C 1S 0.35012 0.13725 0.37813 0.28294 -0.21154 18 1PX 0.00346 -0.17978 0.03909 -0.19293 -0.15750 19 1PY 0.11790 0.05535 0.00095 0.01404 -0.01198 20 1PZ 0.00006 0.00003 0.00003 0.00001 0.00003 21 6 C 1S 0.33425 0.36962 0.17350 0.28916 0.28446 22 1PX 0.11560 0.02840 0.08439 0.07219 -0.19075 23 1PY 0.04672 0.06063 -0.11960 -0.18980 0.12393 24 1PZ -0.00002 -0.00001 -0.00004 -0.00008 0.00007 25 7 H 1S 0.09871 0.14316 -0.06982 -0.14222 0.19346 26 8 H 1S 0.10972 0.03189 -0.17484 -0.11642 -0.08731 27 9 H 1S 0.10972 0.03186 0.17483 0.11642 -0.08731 28 10 H 1S 0.09871 0.14315 0.06985 0.14221 0.19347 29 11 C 1S 0.18957 -0.33452 -0.30699 0.34887 0.29553 30 1PX -0.08809 0.06593 0.11075 -0.03693 0.10978 31 1PY -0.06204 0.08583 0.00853 -0.00930 0.00962 32 1PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 33 12 H 1S 0.06832 -0.14965 -0.09084 0.13844 0.19991 34 13 H 1S 0.06311 -0.11397 -0.13961 0.15524 0.14322 35 14 C 1S 0.18958 -0.33461 0.30691 -0.34886 0.29551 36 1PX -0.08809 0.06595 -0.11073 0.03692 0.10979 37 1PY 0.06205 -0.08585 0.00852 -0.00931 -0.00963 38 1PZ -0.00004 0.00004 -0.00005 0.00001 0.00005 39 15 H 1S 0.06833 -0.14968 0.09080 -0.13843 0.19990 40 16 H 1S 0.06310 -0.11400 0.13956 -0.15523 0.14324 6 7 8 9 10 O O O O O Eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 1 1 C 1S 0.09114 -0.23903 -0.02953 0.02957 0.18600 2 1PX -0.10723 0.08585 0.35387 -0.11227 -0.14407 3 1PY -0.20438 -0.14437 -0.13947 -0.30651 0.08111 4 1PZ 0.00003 -0.00006 -0.00014 0.00003 0.00012 5 2 C 1S -0.27467 0.14272 -0.00851 -0.07184 -0.17402 6 1PX 0.03763 0.28509 -0.06674 0.28396 -0.02433 7 1PY -0.20849 0.01813 -0.28322 -0.09953 -0.21989 8 1PZ 0.00001 -0.00009 0.00004 -0.00006 0.00009 9 3 C 1S 0.22574 0.19671 -0.09979 0.02537 0.21254 10 1PX 0.03482 -0.16369 -0.13655 -0.17008 0.14846 11 1PY -0.30886 0.11169 -0.08523 0.25905 0.08044 12 1PZ 0.00001 0.00003 0.00003 -0.00002 -0.00002 13 4 C 1S 0.22573 -0.19670 -0.09982 0.02530 -0.21252 14 1PX 0.03481 0.16368 -0.13657 -0.17016 -0.14838 15 1PY 0.30887 0.11171 0.08524 -0.25903 0.08057 16 1PZ 0.00001 0.00010 0.00003 -0.00003 -0.00015 17 5 C 1S -0.27467 -0.14273 -0.00848 -0.07175 0.17405 18 1PX 0.03763 -0.28508 -0.06673 0.28399 0.02423 19 1PY 0.20849 0.01815 0.28318 0.09945 -0.21998 20 1PZ 0.00008 0.00005 0.00013 0.00008 -0.00021 21 6 C 1S 0.09113 0.23903 -0.02957 0.02949 -0.18602 22 1PX -0.10723 -0.08584 0.35389 -0.11221 0.14404 23 1PY 0.20438 -0.14436 0.13949 0.30655 0.08093 24 1PZ 0.00010 -0.00004 -0.00003 0.00018 -0.00004 25 7 H 1S 0.04315 -0.19637 -0.26432 -0.01024 0.20809 26 8 H 1S -0.25024 0.07867 -0.18664 -0.09028 -0.24458 27 9 H 1S -0.25023 -0.07869 -0.18660 -0.09018 0.24465 28 10 H 1S 0.04314 0.19636 -0.26435 -0.01034 -0.20802 29 11 C 1S -0.17155 -0.25637 0.08901 0.03322 -0.03287 30 1PX -0.05839 -0.21609 0.26028 -0.18563 -0.26360 31 1PY -0.17951 -0.06773 0.09429 0.29040 -0.24927 32 1PZ 0.00001 0.00002 0.00001 -0.00002 0.00000 33 12 H 1S -0.07731 -0.21247 0.18373 -0.17958 -0.11029 34 13 H 1S -0.18709 -0.16680 0.10398 0.19946 -0.19285 35 14 C 1S -0.17157 0.25635 0.08900 0.03325 0.03285 36 1PX -0.05840 0.21609 0.26029 -0.18551 0.26365 37 1PY 0.17952 -0.06774 -0.09437 -0.29050 -0.24916 38 1PZ -0.00003 0.00013 0.00017 -0.00007 0.00010 39 15 H 1S -0.07730 0.21243 0.18370 -0.17955 0.11030 40 16 H 1S -0.18711 0.16684 0.10407 0.19951 0.19281 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 1 1 C 1S -0.02979 -0.05122 0.06315 -0.00009 0.01587 2 1PX -0.30932 -0.28026 -0.13734 0.00010 -0.01296 3 1PY 0.02600 0.07375 0.01611 0.00095 -0.39488 4 1PZ 0.00017 0.00002 0.00038 0.35646 0.00067 5 2 C 1S -0.06597 0.02594 -0.07047 -0.00005 0.07023 6 1PX 0.03291 0.20800 0.10486 -0.00020 0.19902 7 1PY 0.45480 0.05484 -0.10550 -0.00043 0.16509 8 1PZ -0.00005 -0.00019 0.00033 0.36467 0.00064 9 3 C 1S -0.04425 0.05558 -0.00969 0.00018 -0.06538 10 1PX 0.17417 -0.31499 -0.15133 -0.00010 -0.01675 11 1PY 0.01934 -0.23689 0.04265 -0.00032 0.17647 12 1PZ 0.00000 -0.00018 0.00039 0.41189 0.00089 13 4 C 1S 0.04425 0.05559 0.00970 0.00008 -0.06543 14 1PX -0.17412 -0.31511 0.15102 -0.00030 -0.01672 15 1PY 0.01939 0.23686 0.04289 0.00028 -0.17644 16 1PZ 0.00009 -0.00031 0.00043 0.41190 0.00087 17 5 C 1S 0.06596 0.02587 0.07049 -0.00018 0.07024 18 1PX -0.03298 0.20807 -0.10470 -0.00026 0.19892 19 1PY 0.45481 -0.05468 -0.10551 0.00022 -0.16507 20 1PZ 0.00037 -0.00023 0.00019 0.36467 0.00064 21 6 C 1S 0.02980 -0.05115 -0.06320 -0.00003 0.01585 22 1PX 0.30936 -0.28034 0.13713 -0.00014 -0.01283 23 1PY 0.02597 -0.07376 0.01603 -0.00115 0.39489 24 1PZ 0.00008 -0.00008 0.00022 0.35646 0.00089 25 7 H 1S 0.19268 0.18431 0.13450 0.00034 -0.12222 26 8 H 1S 0.29606 0.06046 -0.10458 -0.00042 0.16439 27 9 H 1S -0.29607 0.06032 0.10461 -0.00042 0.16438 28 10 H 1S -0.19270 0.18440 -0.13435 0.00048 -0.12232 29 11 C 1S -0.02311 -0.02344 -0.03969 0.00011 -0.02882 30 1PX -0.14699 0.33701 -0.17526 0.00011 0.13741 31 1PY -0.02957 0.12002 0.45644 0.00013 -0.29351 32 1PZ 0.00001 -0.00011 0.00024 0.26511 0.00060 33 12 H 1S -0.09662 0.18705 -0.24669 0.00003 0.18450 34 13 H 1S -0.02601 0.08277 0.30749 0.00014 -0.23308 35 14 C 1S 0.02310 -0.02348 0.03966 -0.00001 -0.02881 36 1PX 0.14695 0.33683 0.17558 -0.00054 0.13738 37 1PY -0.02960 -0.12041 0.45632 -0.00097 0.29348 38 1PZ 0.00017 0.00008 0.00033 0.26513 0.00064 39 15 H 1S 0.09657 0.18680 0.24691 -0.00056 0.18451 40 16 H 1S 0.02606 0.08308 -0.30737 0.00070 -0.23304 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 1 1 C 1S -0.02577 -0.01981 0.00002 0.00004 0.00001 2 1PX 0.29234 -0.06091 0.00026 -0.00008 -0.00016 3 1PY 0.00799 0.28093 -0.00015 -0.00002 0.00006 4 1PZ -0.00008 -0.00009 0.44507 -0.26084 -0.32265 5 2 C 1S -0.02342 0.02986 0.00003 -0.00002 0.00000 6 1PX -0.34205 0.11529 0.00001 -0.00017 -0.00008 7 1PY 0.05010 -0.29124 0.00009 -0.00006 -0.00010 8 1PZ 0.00017 -0.00021 0.22610 -0.42992 -0.36637 9 3 C 1S -0.06396 -0.02317 0.00000 0.00008 0.00002 10 1PX 0.29203 -0.12190 0.00003 0.00000 -0.00003 11 1PY -0.01295 0.37177 -0.00009 -0.00014 -0.00001 12 1PZ 0.00013 -0.00040 -0.35977 -0.35014 0.23240 13 4 C 1S 0.06394 -0.02316 0.00001 -0.00004 -0.00001 14 1PX -0.29201 -0.12205 0.00017 -0.00007 0.00008 15 1PY -0.01281 -0.37176 0.00006 0.00015 -0.00001 16 1PZ 0.00002 -0.00017 -0.36064 0.34924 -0.23238 17 5 C 1S 0.02343 0.02987 -0.00001 -0.00001 0.00002 18 1PX 0.34206 0.11542 -0.00001 -0.00002 0.00004 19 1PY 0.04995 0.29129 -0.00018 -0.00043 -0.00019 20 1PZ 0.00010 0.00017 0.22506 0.43046 0.36637 21 6 C 1S 0.02578 -0.01980 0.00006 -0.00005 -0.00001 22 1PX -0.29232 -0.06100 0.00012 0.00004 0.00010 23 1PY 0.00819 -0.28092 -0.00008 -0.00002 -0.00014 24 1PZ 0.00016 -0.00012 0.44444 0.26193 0.32264 25 7 H 1S -0.23254 0.14927 -0.00008 -0.00002 0.00003 26 8 H 1S 0.02515 -0.24149 0.00006 0.00001 -0.00003 27 9 H 1S -0.02501 -0.24152 0.00004 0.00015 -0.00002 28 10 H 1S 0.23246 0.14934 -0.00003 -0.00006 -0.00003 29 11 C 1S 0.03690 0.02483 -0.00004 -0.00001 0.00002 30 1PX -0.30503 0.02251 -0.00001 -0.00001 -0.00001 31 1PY 0.06942 -0.20296 0.00006 0.00004 0.00003 32 1PZ 0.00011 -0.00033 -0.34820 -0.35303 0.45572 33 12 H 1S -0.21120 0.11548 -0.00003 -0.00003 -0.00002 34 13 H 1S 0.07543 -0.16740 0.00005 0.00005 0.00001 35 14 C 1S -0.03692 0.02481 0.00000 -0.00002 -0.00002 36 1PX 0.30510 0.02265 0.00023 -0.00017 0.00028 37 1PY 0.06942 0.20298 0.00003 -0.00004 -0.00001 38 1PZ 0.00029 -0.00009 -0.34909 0.35217 -0.45569 39 15 H 1S 0.21123 0.11560 0.00003 -0.00002 0.00002 40 16 H 1S -0.07538 -0.16741 -0.00001 0.00003 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 1 1 C 1S 0.00001 0.00003 0.00004 -0.00005 -0.08025 2 1PX 0.00015 -0.00010 0.00021 -0.00015 0.02053 3 1PY -0.00003 0.00002 -0.00010 0.00020 0.29192 4 1PZ 0.33208 -0.25326 0.46555 -0.33399 0.00017 5 2 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.06714 6 1PX -0.00010 0.00013 -0.00007 -0.00004 -0.08116 7 1PY -0.00008 0.00009 -0.00003 0.00015 0.18326 8 1PZ -0.36677 0.42540 -0.24962 0.34501 -0.00015 9 3 C 1S -0.00002 0.00006 0.00002 0.00004 -0.11691 10 1PX 0.00001 -0.00002 0.00000 -0.00013 -0.11646 11 1PY 0.00002 -0.00004 -0.00005 0.00015 0.49721 12 1PZ -0.24651 -0.37504 -0.35375 -0.44468 0.00010 13 4 C 1S 0.00000 0.00003 -0.00002 -0.00003 0.11676 14 1PX 0.00010 0.00012 -0.00016 -0.00018 0.11698 15 1PY -0.00003 -0.00006 -0.00001 0.00015 0.49732 16 1PZ -0.24648 -0.37284 0.35605 0.44471 -0.00015 17 5 C 1S -0.00003 -0.00003 0.00000 0.00002 0.06735 18 1PX -0.00005 -0.00001 0.00001 -0.00005 0.08163 19 1PY 0.00020 -0.00028 -0.00015 0.00027 0.18344 20 1PZ -0.36677 0.42691 0.24704 -0.34502 0.00030 21 6 C 1S 0.00002 0.00004 -0.00006 0.00003 0.08024 22 1PX 0.00008 -0.00002 -0.00012 0.00000 -0.02038 23 1PY -0.00016 0.00009 0.00014 0.00006 0.29190 24 1PZ 0.33205 -0.25608 -0.46401 0.33400 -0.00005 25 7 H 1S 0.00002 -0.00003 0.00001 -0.00008 -0.07604 26 8 H 1S 0.00001 -0.00003 0.00005 -0.00009 -0.19881 27 9 H 1S -0.00001 -0.00006 0.00001 0.00013 0.19880 28 10 H 1S 0.00002 -0.00006 0.00003 0.00001 0.07623 29 11 C 1S 0.00003 -0.00001 0.00003 0.00001 -0.01472 30 1PX 0.00000 0.00004 -0.00002 0.00000 0.01457 31 1PY 0.00000 0.00003 0.00000 0.00003 0.10421 32 1PZ 0.44098 0.33815 0.30936 0.26767 -0.00005 33 12 H 1S -0.00001 0.00000 -0.00001 0.00004 0.09170 34 13 H 1S -0.00001 0.00000 0.00000 -0.00005 -0.15358 35 14 C 1S 0.00003 -0.00003 0.00000 0.00008 0.01464 36 1PX -0.00028 -0.00016 0.00017 0.00006 -0.01435 37 1PY 0.00001 -0.00002 0.00000 0.00007 0.10416 38 1PZ 0.44096 0.33624 -0.31145 -0.26770 0.00009 39 15 H 1S 0.00000 0.00004 0.00000 -0.00004 -0.09191 40 16 H 1S 0.00000 -0.00002 -0.00001 0.00003 0.15363 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15760 0.17105 0.19249 0.20049 1 1 C 1S -0.00985 0.18151 -0.15369 0.17702 0.34094 2 1PX 0.12787 0.03524 0.12014 0.35725 0.15372 3 1PY 0.01600 -0.36605 0.37411 0.11154 0.03274 4 1PZ -0.00013 -0.00014 0.00001 -0.00014 -0.00007 5 2 C 1S 0.17197 0.11842 0.15501 -0.27693 -0.20956 6 1PX 0.39290 0.16413 0.36036 0.15772 0.21161 7 1PY -0.15126 -0.12356 -0.02865 0.28530 0.10628 8 1PZ -0.00001 0.00004 -0.00012 -0.00009 -0.00008 9 3 C 1S -0.15666 -0.38183 -0.19695 0.19130 0.22547 10 1PX 0.40176 0.17089 0.25987 0.01521 0.23287 11 1PY -0.11733 0.27459 -0.14155 0.12321 0.07186 12 1PZ -0.00012 -0.00008 0.00000 0.00001 0.00005 13 4 C 1S -0.15671 0.38187 0.19690 0.19108 -0.22495 14 1PX 0.40161 -0.17098 -0.25989 0.01494 -0.23211 15 1PY 0.11676 0.27455 -0.14151 -0.12317 0.07153 16 1PZ 0.00021 0.00000 -0.00006 0.00009 -0.00014 17 5 C 1S 0.17187 -0.11845 -0.15500 -0.27682 0.21042 18 1PX 0.39277 -0.16421 -0.36034 0.15758 -0.21189 19 1PY 0.15101 -0.12361 -0.02864 -0.28524 0.10623 20 1PZ 0.00002 -0.00008 0.00002 -0.00023 0.00009 21 6 C 1S -0.00999 -0.18150 0.15369 0.17683 -0.34068 22 1PX 0.12788 -0.03527 -0.12013 0.35712 -0.15488 23 1PY -0.01645 -0.36605 0.37411 -0.11154 0.03261 24 1PZ -0.00001 -0.00006 0.00015 -0.00007 0.00006 25 7 H 1S 0.16750 0.07644 0.07827 0.13001 -0.15874 26 8 H 1S 0.00577 0.03588 -0.13238 -0.06878 0.06612 27 9 H 1S 0.00551 -0.03589 0.13238 -0.06883 -0.06683 28 10 H 1S 0.16739 -0.07649 -0.07826 0.13007 0.15750 29 11 C 1S -0.05393 0.06418 0.03832 -0.12460 -0.16870 30 1PX 0.15187 -0.03534 0.01818 0.07729 0.26158 31 1PY 0.01321 0.01909 -0.05304 0.17334 0.14105 32 1PZ 0.00006 0.00002 -0.00001 0.00000 -0.00002 33 12 H 1S -0.13991 -0.01120 -0.10520 0.11195 -0.05398 34 13 H 1S 0.05640 -0.11027 0.04016 -0.09038 -0.00854 35 14 C 1S -0.05398 -0.06418 -0.03831 -0.12445 0.16839 36 1PX 0.15192 0.03531 -0.01822 0.07706 -0.26081 37 1PY -0.01331 0.01912 -0.05301 -0.17316 0.14046 38 1PZ 0.00006 -0.00002 -0.00003 0.00000 -0.00012 39 15 H 1S -0.13984 0.01120 0.10522 0.11200 0.05375 40 16 H 1S 0.05624 0.11028 -0.04013 -0.09032 0.00829 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.12791 -0.30607 -0.08736 -0.07176 0.08871 2 1PX 0.24510 0.04458 -0.07078 -0.02797 -0.25960 3 1PY -0.06878 -0.11295 -0.03325 -0.06911 -0.10035 4 1PZ -0.00015 -0.00001 0.00001 0.00001 0.00010 5 2 C 1S -0.18080 0.12865 -0.09856 0.24228 0.24825 6 1PX 0.04149 -0.18380 -0.09723 0.03314 -0.07266 7 1PY -0.10572 -0.07695 -0.31496 0.10526 0.15743 8 1PZ 0.00006 0.00005 0.00009 -0.00003 -0.00002 9 3 C 1S -0.19069 0.19755 0.12448 -0.12242 0.00955 10 1PX -0.19681 0.23392 0.15764 0.05867 0.04688 11 1PY -0.12594 0.12609 0.09975 -0.13779 0.04870 12 1PZ 0.00001 0.00001 -0.00001 -0.00001 0.00001 13 4 C 1S -0.19140 -0.19743 0.12511 -0.12215 -0.00921 14 1PX -0.19749 -0.23346 0.15828 0.05886 -0.04697 15 1PY 0.12630 0.12603 -0.10019 0.13790 0.04825 16 1PZ -0.00014 -0.00008 0.00005 0.00003 -0.00002 17 5 C 1S -0.18003 -0.12860 -0.09835 0.24148 -0.24935 18 1PX 0.04077 0.18353 -0.09768 0.03329 0.07289 19 1PY 0.10616 -0.07614 0.31506 -0.10466 0.15799 20 1PZ 0.00012 -0.00004 0.00018 -0.00007 0.00009 21 6 C 1S -0.12918 0.30565 -0.08806 -0.07235 -0.08795 22 1PX 0.24458 -0.04481 -0.07050 -0.02688 0.25950 23 1PY 0.06888 -0.11271 0.03357 0.06887 -0.10099 24 1PZ -0.00003 -0.00006 0.00002 0.00003 -0.00010 25 7 H 1S 0.33552 0.30951 0.01510 0.05840 -0.21698 26 8 H 1S 0.24075 -0.02293 0.35687 -0.26472 -0.31000 27 9 H 1S 0.24056 0.02365 0.35680 -0.26365 0.31124 28 10 H 1S 0.33615 -0.30930 0.01596 0.05955 0.21613 29 11 C 1S 0.10821 -0.09463 -0.08025 -0.02338 -0.01551 30 1PX -0.25962 0.27731 0.03950 -0.30859 0.18323 31 1PY -0.15025 0.15947 0.31159 0.22998 -0.19574 32 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 33 12 H 1S 0.08079 -0.11723 0.15067 0.34571 -0.24142 34 13 H 1S 0.05264 -0.06976 -0.24854 -0.19737 0.21212 35 14 C 1S 0.10879 0.09448 -0.08062 -0.02353 0.01523 36 1PX -0.26055 -0.27759 0.04042 -0.30896 -0.18230 37 1PY 0.15054 0.15839 -0.31193 -0.23103 -0.19480 38 1PZ -0.00011 -0.00016 0.00002 -0.00017 -0.00010 39 15 H 1S 0.08106 0.11796 0.15030 0.34663 0.24053 40 16 H 1S 0.05253 0.06886 -0.24856 -0.19824 -0.21103 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 1 1 C 1S -0.24831 -0.05355 -0.06261 0.18668 -0.04198 2 1PX 0.08730 -0.35079 0.11623 -0.01869 -0.11723 3 1PY -0.19822 0.18090 0.07298 0.14410 0.00903 4 1PZ -0.00006 0.00016 -0.00004 0.00003 0.00005 5 2 C 1S 0.11406 0.02158 -0.19933 -0.08249 0.10516 6 1PX -0.19630 -0.05013 -0.02043 0.17373 -0.01000 7 1PY 0.09222 -0.33532 -0.13876 0.00866 -0.08476 8 1PZ 0.00004 0.00007 0.00003 -0.00005 0.00000 9 3 C 1S 0.09642 -0.03252 -0.08487 -0.14636 0.00812 10 1PX -0.03142 0.10870 -0.09597 -0.10390 0.20763 11 1PY 0.05705 0.05362 0.23343 -0.14333 0.06718 12 1PZ 0.00001 -0.00002 -0.00001 0.00002 0.00000 13 4 C 1S 0.09632 0.03246 0.08557 -0.14610 -0.00820 14 1PX -0.03168 -0.10875 0.09632 -0.10358 -0.20765 15 1PY -0.05734 0.05365 0.23283 0.14400 0.06725 16 1PZ -0.00003 0.00000 0.00004 -0.00006 -0.00008 17 5 C 1S 0.11333 -0.02164 0.19968 -0.08189 -0.10514 18 1PX -0.19624 0.05022 0.01961 0.17378 0.01004 19 1PY -0.09183 -0.33534 -0.13880 -0.00905 -0.08476 20 1PZ -0.00003 -0.00019 -0.00007 0.00001 -0.00003 21 6 C 1S -0.24859 0.05365 0.06175 0.18685 0.04200 22 1PX 0.08805 0.35080 -0.11609 -0.01906 0.11722 23 1PY 0.19801 0.18083 0.07365 -0.14389 0.00902 24 1PZ 0.00006 0.00000 0.00005 -0.00006 -0.00003 25 7 H 1S 0.30472 -0.29388 0.09604 -0.18629 -0.05400 26 8 H 1S -0.14661 0.27265 0.23714 0.05998 -0.01443 27 9 H 1S -0.14580 -0.27263 -0.23744 0.05928 0.01441 28 10 H 1S 0.30539 0.29380 -0.09513 -0.18658 0.05398 29 11 C 1S 0.20574 0.06908 -0.08327 0.38047 -0.39845 30 1PX 0.20749 0.08782 0.11251 -0.02631 -0.15511 31 1PY 0.08704 0.09522 -0.33595 0.10306 0.00292 32 1PZ -0.00002 0.00000 0.00002 -0.00003 0.00003 33 12 H 1S -0.25507 -0.09296 -0.16835 -0.18060 0.41116 34 13 H 1S -0.21342 -0.13878 0.34795 -0.35610 0.25174 35 14 C 1S 0.20563 -0.06910 0.08243 0.38064 0.39850 36 1PX 0.20738 -0.08788 -0.11191 -0.02660 0.15502 37 1PY -0.08686 0.09537 -0.33590 -0.10400 0.00291 38 1PZ 0.00011 -0.00006 -0.00007 -0.00001 0.00009 39 15 H 1S -0.25489 0.09293 0.16845 -0.18006 -0.41107 40 16 H 1S -0.21328 0.13896 -0.34730 -0.35705 -0.25184 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10714 2 1PX -0.06421 1.04554 3 1PY 0.02561 -0.03475 0.99086 4 1PZ 0.00003 -0.00002 0.00000 0.99459 5 2 C 1S 0.31785 0.44427 0.24924 -0.00014 1.11381 6 1PX -0.42659 -0.41864 -0.32257 0.00041 0.01214 7 1PY -0.27084 -0.32669 -0.07134 0.00024 0.06503 8 1PZ 0.00016 0.00053 0.00003 0.92195 0.00000 9 3 C 1S -0.00152 -0.01880 -0.00026 0.00001 0.26918 10 1PX 0.00363 0.01950 0.00935 -0.00002 -0.41741 11 1PY -0.00188 -0.01990 0.00597 0.00000 0.20854 12 1PZ 0.00000 0.00001 -0.00001 0.00609 0.00003 13 4 C 1S -0.02468 -0.01011 0.01606 0.00001 -0.01199 14 1PX 0.01877 0.00090 -0.02435 0.00002 0.00120 15 1PY -0.00472 -0.00949 -0.01533 0.00003 -0.01686 16 1PZ 0.00001 -0.00003 -0.00001 -0.05961 0.00000 17 5 C 1S 0.00172 -0.00729 0.00449 0.00001 -0.02041 18 1PX 0.00227 0.01024 -0.02141 -0.00001 -0.00213 19 1PY -0.01306 0.00893 0.02059 0.00000 -0.01384 20 1PZ -0.00001 0.00000 0.00004 -0.00067 0.00001 21 6 C 1S 0.26319 0.01095 -0.47536 -0.00007 0.00172 22 1PX 0.01094 0.08379 -0.00215 0.00007 -0.00729 23 1PY 0.47536 0.00216 -0.67593 -0.00017 -0.00449 24 1PZ 0.00016 0.00009 -0.00031 0.30491 0.00000 25 7 H 1S 0.57133 -0.70866 0.36720 0.00032 -0.01853 26 8 H 1S -0.01685 -0.01581 -0.00332 -0.00001 0.56812 27 9 H 1S 0.04871 0.00317 -0.07552 0.00000 0.00771 28 10 H 1S -0.01915 -0.00189 0.02385 -0.00002 0.03880 29 11 C 1S 0.02297 0.02893 0.01558 -0.00004 -0.02007 30 1PX -0.02521 -0.02907 -0.01908 0.00004 0.02802 31 1PY -0.00932 -0.01445 -0.00759 0.00001 -0.01322 32 1PZ -0.00002 -0.00012 0.00002 -0.23085 0.00000 33 12 H 1S -0.00722 -0.01104 -0.00431 0.00002 0.05532 34 13 H 1S 0.00485 0.00625 0.00095 0.00000 -0.01999 35 14 C 1S 0.00394 0.00162 -0.00006 0.00000 0.02015 36 1PX -0.00618 -0.00149 0.00294 0.00001 -0.02325 37 1PY 0.00521 0.00186 -0.00257 0.00000 0.01831 38 1PZ -0.00001 -0.00001 0.00000 -0.01138 -0.00004 39 15 H 1S -0.00208 -0.00035 0.00314 0.00000 0.00429 40 16 H 1S -0.00149 -0.00150 -0.00131 0.00000 -0.00756 6 7 8 9 10 6 1PX 0.97900 7 1PY 0.00220 1.07028 8 1PZ 0.00000 0.00000 1.00634 9 3 C 1S 0.41994 -0.23524 -0.00011 1.08954 10 1PX -0.51056 0.31881 0.00014 -0.00952 0.94794 11 1PY 0.29637 -0.07020 -0.00002 -0.01441 0.00323 12 1PZ 0.00008 0.00001 0.26849 -0.00002 0.00000 13 4 C 1S -0.02068 0.01969 0.00001 0.27526 0.00046 14 1PX 0.00341 0.01293 0.00000 0.00046 0.08963 15 1PY -0.03265 0.02670 0.00000 0.47294 0.00522 16 1PZ 0.00001 -0.00001 0.00731 -0.00002 -0.00001 17 5 C 1S -0.00213 0.01384 0.00000 -0.01199 0.00120 18 1PX -0.01973 0.00219 -0.00001 -0.02068 0.00341 19 1PY -0.00219 0.00724 0.00016 -0.01969 -0.01293 20 1PZ -0.00010 -0.00006 -0.27085 0.00000 0.00000 21 6 C 1S 0.00227 0.01306 0.00000 -0.02467 0.01877 22 1PX 0.01024 -0.00893 -0.00003 -0.01010 0.00090 23 1PY 0.02141 0.02059 -0.00003 -0.01606 0.02435 24 1PZ 0.00000 0.00003 -0.00067 0.00003 0.00002 25 7 H 1S 0.01191 0.01302 0.00001 0.05088 -0.06794 26 8 H 1S 0.01237 0.79881 -0.00012 -0.01574 0.02549 27 9 H 1S 0.00054 -0.00266 0.00000 0.03968 0.00231 28 10 H 1S -0.04499 -0.02875 0.00006 0.00571 -0.00663 29 11 C 1S -0.01394 -0.00720 0.00001 0.32924 0.42322 30 1PX 0.02558 -0.02083 -0.00003 -0.43422 -0.39106 31 1PY 0.00636 -0.00586 -0.00001 -0.28306 -0.33640 32 1PZ 0.00002 0.00000 0.00553 -0.00003 0.00001 33 12 H 1S 0.06800 -0.02915 -0.00002 -0.00698 -0.00117 34 13 H 1S -0.01903 0.01208 0.00000 -0.00820 -0.01755 35 14 C 1S 0.02814 -0.01804 0.00000 -0.01295 -0.00326 36 1PX -0.03230 0.01896 -0.00005 0.00523 -0.00023 37 1PY 0.02449 -0.01284 0.00000 -0.02809 0.01121 38 1PZ -0.00002 0.00005 0.06661 0.00001 0.00001 39 15 H 1S 0.00569 -0.00437 -0.00001 -0.01746 -0.00049 40 16 H 1S -0.01142 0.00837 0.00001 0.05377 0.00264 11 12 13 14 15 11 1PY 0.94900 12 1PZ -0.00001 0.95139 13 4 C 1S -0.47295 0.00001 1.08953 14 1PX -0.00522 -0.00004 -0.00952 0.94794 15 1PY -0.66025 0.00004 0.01441 -0.00323 0.94900 16 1PZ 0.00003 0.24623 -0.00002 0.00001 0.00000 17 5 C 1S 0.01686 0.00000 0.26917 -0.41742 -0.20854 18 1PX 0.03265 0.00000 0.41993 -0.51057 -0.29636 19 1PY 0.02670 -0.00001 0.23524 -0.31881 -0.07020 20 1PZ 0.00002 0.00731 0.00008 -0.00017 -0.00010 21 6 C 1S 0.00472 0.00000 -0.00152 0.00363 0.00188 22 1PX 0.00949 -0.00002 -0.01880 0.01950 0.01989 23 1PY -0.01533 0.00003 0.00026 -0.00935 0.00597 24 1PZ -0.00007 -0.05961 0.00000 -0.00003 0.00001 25 7 H 1S 0.03232 -0.00001 0.00571 -0.00663 -0.00080 26 8 H 1S -0.00230 -0.00001 0.03968 0.00231 0.06040 27 9 H 1S -0.06040 0.00001 -0.01573 0.02549 0.00230 28 10 H 1S 0.00080 0.00000 0.05088 -0.06795 -0.03232 29 11 C 1S 0.26532 0.00004 -0.01294 -0.00326 -0.01637 30 1PX -0.32934 0.00001 0.00524 -0.00023 0.01767 31 1PY -0.08094 0.00002 0.02809 -0.01122 0.03209 32 1PZ -0.00001 0.92798 0.00000 -0.00002 0.00002 33 12 H 1S -0.01819 -0.00001 -0.01745 -0.00050 -0.02375 34 13 H 1S 0.00764 -0.00001 0.05377 0.00264 0.07599 35 14 C 1S 0.01638 0.00000 0.32926 0.42323 -0.26534 36 1PX -0.01767 -0.00002 -0.43424 -0.39106 0.32936 37 1PY 0.03208 0.00001 0.28302 0.33635 -0.08091 38 1PZ -0.00002 0.01117 -0.00023 -0.00059 0.00023 39 15 H 1S 0.02377 0.00000 -0.00697 -0.00115 0.01819 40 16 H 1S -0.07600 0.00001 -0.00820 -0.01756 -0.00763 16 17 18 19 20 16 1PZ 0.95139 17 5 C 1S -0.00014 1.11381 18 1PX -0.00021 0.01214 0.97900 19 1PY -0.00018 -0.06503 -0.00219 1.07028 20 1PZ 0.26848 -0.00004 0.00000 0.00002 1.00632 21 6 C 1S 0.00001 0.31785 -0.42659 0.27084 0.00020 22 1PX 0.00004 0.44427 -0.41864 0.32669 0.00037 23 1PY 0.00000 -0.24923 0.32257 -0.07134 -0.00044 24 1PZ 0.00609 -0.00018 0.00032 -0.00060 0.92195 25 7 H 1S 0.00000 0.03880 -0.04499 0.02875 0.00003 26 8 H 1S 0.00000 0.00771 0.00054 0.00266 -0.00001 27 9 H 1S -0.00002 0.56812 0.01237 -0.79882 -0.00044 28 10 H 1S -0.00004 -0.01853 0.01190 -0.01302 0.00000 29 11 C 1S 0.00000 0.02015 0.02814 0.01803 0.00002 30 1PX 0.00001 -0.02325 -0.03230 -0.01896 -0.00002 31 1PY 0.00000 -0.01832 -0.02449 -0.01284 -0.00002 32 1PZ 0.01117 0.00002 0.00004 -0.00003 0.06662 33 12 H 1S 0.00000 0.00429 0.00569 0.00437 0.00000 34 13 H 1S 0.00000 -0.00756 -0.01142 -0.00837 -0.00001 35 14 C 1S 0.00018 -0.02007 -0.01393 0.00719 0.00001 36 1PX -0.00065 0.02802 0.02558 0.02083 -0.00003 37 1PY 0.00015 0.01321 -0.00636 -0.00585 -0.00001 38 1PZ 0.92798 0.00003 0.00004 -0.00002 0.00553 39 15 H 1S 0.00001 0.05533 0.06800 0.02915 0.00000 40 16 H 1S -0.00001 -0.01999 -0.01903 -0.01207 0.00000 21 22 23 24 25 21 6 C 1S 1.10714 22 1PX -0.06421 1.04554 23 1PY -0.02561 0.03475 0.99086 24 1PZ 0.00001 0.00000 0.00001 0.99461 25 7 H 1S -0.01915 -0.00189 -0.02385 -0.00002 0.85387 26 8 H 1S 0.04871 0.00317 0.07551 0.00005 -0.01496 27 9 H 1S -0.01685 -0.01581 0.00332 0.00000 -0.01328 28 10 H 1S 0.57133 -0.70866 -0.36720 -0.00002 -0.01095 29 11 C 1S 0.00394 0.00162 0.00006 -0.00001 -0.00683 30 1PX -0.00618 -0.00149 -0.00294 0.00000 0.01077 31 1PY -0.00521 -0.00186 -0.00257 0.00001 0.00358 32 1PZ -0.00001 0.00000 0.00001 -0.01138 0.00001 33 12 H 1S -0.00208 -0.00035 -0.00314 -0.00001 0.01168 34 13 H 1S -0.00149 -0.00150 0.00132 0.00001 -0.00425 35 14 C 1S 0.02297 0.02893 -0.01558 -0.00006 0.00533 36 1PX -0.02521 -0.02907 0.01908 0.00020 -0.00575 37 1PY 0.00932 0.01445 -0.00759 -0.00002 0.00317 38 1PZ -0.00006 -0.00012 0.00013 -0.23084 -0.00001 39 15 H 1S -0.00722 -0.01104 0.00431 0.00002 0.00070 40 16 H 1S 0.00485 0.00625 -0.00095 -0.00001 -0.00060 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.01178 0.84926 28 10 H 1S -0.01328 -0.01496 0.85387 29 11 C 1S -0.01068 -0.00729 0.00533 1.12372 30 1PX 0.00544 0.00701 -0.00575 0.05137 1.07582 31 1PY 0.00940 0.00751 -0.00317 0.03327 -0.05269 32 1PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 33 12 H 1S 0.00439 -0.00339 0.00070 0.55483 0.72879 34 13 H 1S 0.01944 0.00982 -0.00060 0.55662 -0.02336 35 14 C 1S -0.00729 -0.01067 -0.00683 -0.02106 -0.01377 36 1PX 0.00701 0.00544 0.01077 -0.01377 -0.02520 37 1PY -0.00751 -0.00940 -0.00358 -0.01396 -0.00836 38 1PZ 0.00002 0.00006 0.00002 -0.00001 -0.00003 39 15 H 1S -0.00339 0.00439 0.01168 0.00086 0.00182 40 16 H 1S 0.00982 0.01943 -0.00424 0.00747 0.00637 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04768 33 12 H 1S -0.35167 -0.00002 0.84180 34 13 H 1S 0.80880 -0.00004 0.00500 0.84360 35 14 C 1S 0.01396 -0.00003 0.00085 0.00748 1.12371 36 1PX 0.00836 0.00018 0.00181 0.00637 0.05135 37 1PY 0.00450 -0.00002 0.01323 0.00333 -0.03328 38 1PZ -0.00001 -0.28029 -0.00001 0.00000 0.00002 39 15 H 1S -0.01324 0.00001 0.04354 -0.00135 0.55477 40 16 H 1S -0.00332 0.00001 -0.00135 0.00572 0.55666 36 37 38 39 40 36 1PX 1.07583 37 1PY 0.05269 1.11883 38 1PZ 0.00002 0.00002 1.04767 39 15 H 1S 0.72877 0.35180 0.00038 0.84180 40 16 H 1S -0.02320 -0.80878 -0.00001 0.00502 0.84359 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10714 2 1PX 0.00000 1.04554 3 1PY 0.00000 0.00000 0.99086 4 1PZ 0.00000 0.00000 0.00000 0.99459 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11381 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97900 7 1PY 0.00000 1.07028 8 1PZ 0.00000 0.00000 1.00634 9 3 C 1S 0.00000 0.00000 0.00000 1.08954 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94794 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94900 12 1PZ 0.00000 0.95139 13 4 C 1S 0.00000 0.00000 1.08953 14 1PX 0.00000 0.00000 0.00000 0.94794 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94900 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95139 17 5 C 1S 0.00000 1.11381 18 1PX 0.00000 0.00000 0.97900 19 1PY 0.00000 0.00000 0.00000 1.07028 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00632 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10714 22 1PX 0.00000 1.04554 23 1PY 0.00000 0.00000 0.99086 24 1PZ 0.00000 0.00000 0.00000 0.99461 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.84926 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12372 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11882 32 1PZ 0.00000 1.04768 33 12 H 1S 0.00000 0.00000 0.84180 34 13 H 1S 0.00000 0.00000 0.00000 0.84360 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12371 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07583 37 1PY 0.00000 1.11883 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10714 2 1PX 1.04554 3 1PY 0.99086 4 1PZ 0.99459 5 2 C 1S 1.11381 6 1PX 0.97900 7 1PY 1.07028 8 1PZ 1.00634 9 3 C 1S 1.08954 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95139 13 4 C 1S 1.08953 14 1PX 0.94794 15 1PY 0.94900 16 1PZ 0.95139 17 5 C 1S 1.11381 18 1PX 0.97900 19 1PY 1.07028 20 1PZ 1.00632 21 6 C 1S 1.10714 22 1PX 1.04554 23 1PY 0.99086 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12372 30 1PX 1.07582 31 1PY 1.11882 32 1PZ 1.04768 33 12 H 1S 0.84180 34 13 H 1S 0.84360 35 14 C 1S 1.12371 36 1PX 1.07583 37 1PY 1.11883 38 1PZ 1.04767 39 15 H 1S 0.84180 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138133 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937868 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843600 0.000000 0.000000 0.000000 14 C 0.000000 4.366044 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138133 2 C -0.169429 3 C 0.062128 4 C 0.062132 5 C -0.169417 6 C -0.138148 7 H 0.146125 8 H 0.150741 9 H 0.150741 10 H 0.146127 11 C -0.366036 12 H 0.158203 13 H 0.156400 14 C -0.366044 15 H 0.158200 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007993 2 C -0.018688 3 C 0.062128 4 C 0.062132 5 C -0.018676 6 C 0.007979 11 C -0.051433 14 C -0.051434 APT charges: 1 1 C -0.153109 2 C -0.193740 3 C 0.072277 4 C 0.072293 5 C -0.193713 6 C -0.153156 7 H 0.178362 8 H 0.172887 9 H 0.172887 10 H 0.178365 11 C -0.463380 12 H 0.165555 13 H 0.221129 14 C -0.463393 15 H 0.165527 16 H 0.221162 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025254 2 C -0.020854 3 C 0.072277 4 C 0.072293 5 C -0.020826 6 C 0.025209 11 C -0.076696 14 C -0.076704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2466 Y= 0.0001 Z= -0.0001 Tot= 0.2466 N-N= 1.866666868613D+02 E-N=-3.231304289121D+02 KE=-2.480822373856D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086318 -1.081321 2 O -1.009419 -1.000130 3 O -0.986891 -0.982684 4 O -0.899549 -0.888581 5 O -0.832943 -0.832221 6 O -0.764122 -0.752323 7 O -0.716579 -0.712484 8 O -0.625632 -0.604290 9 O -0.602187 -0.556574 10 O -0.589344 -0.589835 11 O -0.524627 -0.505936 12 O -0.520463 -0.476460 13 O -0.503319 -0.506221 14 O -0.489483 -0.472683 15 O -0.483803 -0.468016 16 O -0.445082 -0.422625 17 O -0.423333 -0.419218 18 O -0.396353 -0.399899 19 O -0.394918 -0.395013 20 O -0.315706 -0.337598 21 V -0.025017 -0.291014 22 V 0.042003 -0.252204 23 V 0.042292 -0.247880 24 V 0.098302 -0.215646 25 V 0.143741 -0.196683 26 V 0.146435 -0.192312 27 V 0.157596 -0.207702 28 V 0.171051 -0.177262 29 V 0.192488 -0.180379 30 V 0.200486 -0.188875 31 V 0.201364 -0.206632 32 V 0.214883 -0.188825 33 V 0.217911 -0.200713 34 V 0.220569 -0.217488 35 V 0.222262 -0.214209 36 V 0.225203 -0.215765 37 V 0.227157 -0.182092 38 V 0.230282 -0.198171 39 V 0.231217 -0.221387 40 V 0.242852 -0.220061 Total kinetic energy from orbitals=-2.480822373856D+01 Exact polarizability: 107.318 0.001 101.891 -0.002 -0.005 13.023 Approx polarizability: 84.769 0.001 65.476 -0.003 -0.001 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3109 -0.1896 -0.0031 1.2652 2.0773 2.8635 Low frequencies --- 5.5973 194.4567 337.1340 Diagonal vibrational polarizability: 2.6910218 2.6605242 10.8005728 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 -- 5.5039 194.4567 337.1340 Red. masses -- 3.1293 3.1733 2.5152 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8178 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2677 410.9356 419.8199 Red. masses -- 2.0937 2.2749 2.9201 Frc consts -- 0.1841 0.2263 0.3032 IR Inten -- 0.0000 9.3188 2.1009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 13 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5172 553.9447 576.3614 Red. masses -- 4.7298 6.8547 1.0733 Frc consts -- 0.6248 1.2393 0.2101 IR Inten -- 0.4046 0.8628 12.3160 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 13 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 14 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9045 707.7388 805.4686 Red. masses -- 1.1189 2.6661 1.2630 Frc consts -- 0.2333 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6006 836.6216 895.7843 Red. masses -- 5.9969 3.4504 1.5249 Frc consts -- 2.3619 1.4229 0.7209 IR Inten -- 1.9302 0.7506 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 13 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 14 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4248 954.1376 958.9039 Red. masses -- 1.5684 1.5648 1.4496 Frc consts -- 0.8365 0.8393 0.7853 IR Inten -- 5.9369 2.6801 0.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 0.08 0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 8 1 0.05 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.05 0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 13 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7525 1029.2068 1036.7954 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9507 0.8691 0.8622 IR Inten -- 0.0000 0.0003 187.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.0813 1163.5814 1194.5316 Red. masses -- 1.8785 1.4191 1.0639 Frc consts -- 1.3370 1.1321 0.8944 IR Inten -- 3.3483 16.1365 3.3871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 13 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0590 1314.9405 1330.0836 Red. masses -- 1.3564 1.2501 1.1720 Frc consts -- 1.2851 1.2735 1.2216 IR Inten -- 0.0113 7.4033 33.2055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 13 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6225 1378.0805 1414.8485 Red. masses -- 1.5153 1.7717 6.0132 Frc consts -- 1.6383 1.9824 7.0921 IR Inten -- 2.0700 4.0678 23.3343 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 13 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7353 1748.5899 1748.7273 Red. masses -- 10.1071 9.6751 9.5199 Frc consts -- 17.5298 17.4294 17.1526 IR Inten -- 0.3036 1.2520 0.9831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.21 -0.16 0.00 0.17 0.08 0.00 2 6 0.40 0.18 0.00 0.17 0.11 0.00 -0.17 -0.07 0.00 3 6 -0.14 -0.08 0.00 0.47 0.36 0.00 -0.12 -0.02 0.00 4 6 -0.14 0.08 0.00 0.17 -0.19 0.00 0.45 -0.30 0.00 5 6 0.40 -0.18 0.00 -0.04 -0.01 0.00 0.23 -0.13 0.00 6 6 -0.31 0.30 0.00 0.02 0.03 0.00 -0.27 0.18 0.00 7 1 -0.22 -0.05 0.00 -0.09 0.09 0.00 0.00 -0.17 0.00 8 1 -0.04 0.17 0.00 0.12 0.11 0.00 0.02 -0.06 0.00 9 1 -0.04 -0.17 0.00 0.08 -0.02 0.00 0.08 -0.13 0.00 10 1 -0.22 0.05 0.00 -0.05 0.09 0.00 -0.08 -0.17 0.00 11 6 0.07 0.06 0.00 -0.41 -0.26 0.00 0.11 0.06 0.00 12 1 0.03 -0.01 0.00 -0.23 0.13 0.00 0.06 -0.04 0.00 13 1 0.01 0.06 0.00 0.00 -0.25 0.00 -0.04 0.06 0.00 14 6 0.07 -0.06 0.00 -0.15 0.11 0.00 -0.39 0.24 0.00 15 1 0.03 0.01 0.00 -0.08 -0.04 0.00 -0.23 -0.13 0.00 16 1 0.01 -0.06 0.00 -0.04 0.09 0.00 0.02 0.24 0.00 34 35 36 A A A Frequencies -- 1766.0274 2726.9285 2727.0168 Red. masses -- 9.7945 1.0955 1.0942 Frc consts -- 17.9982 4.7998 4.7944 IR Inten -- 0.0356 42.5073 38.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.20 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 8 1 0.10 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 9 1 -0.10 -0.15 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 10 1 -0.03 -0.20 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 11 6 -0.19 -0.12 0.00 0.03 -0.04 0.00 0.04 -0.06 0.00 12 1 -0.10 0.04 0.00 -0.36 0.12 0.00 -0.59 0.22 0.00 13 1 0.02 -0.12 0.00 0.03 0.33 0.00 0.05 0.57 0.00 14 6 0.19 -0.12 0.00 0.04 0.06 0.00 -0.03 -0.04 0.00 15 1 0.10 0.05 0.00 -0.60 -0.21 0.00 0.35 0.13 0.00 16 1 -0.02 -0.12 0.00 0.05 -0.56 0.00 -0.03 0.34 0.00 37 38 39 A A A Frequencies -- 2744.9948 2748.6071 2755.6264 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.7037 39.0673 98.1808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 10 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 13 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4501 2781.9689 2788.7264 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8079 4.8321 IR Inten -- 190.4585 238.6926 115.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82040 766.100041326.92036 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21804 2.35575 1.36010 Zero-point vibrational energy 325776.1 (Joules/Mol) 77.86235 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.92 279.78 485.06 555.75 591.24 (Kelvin) 604.03 681.28 797.00 829.25 855.93 1018.28 1158.89 1176.34 1203.71 1288.83 1368.89 1372.79 1379.65 1415.40 1480.80 1491.72 1581.33 1674.13 1718.66 1824.45 1891.90 1913.69 1949.00 1982.75 2035.65 2468.56 2515.83 2516.03 2540.92 3923.44 3923.56 3949.43 3954.63 3964.73 3977.42 4002.63 4012.35 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.090705 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.177996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.506 87.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 19.577 Vibration 1 0.593 1.987 9.198 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.189903D-41 -41.721468 -96.067231 Total V=0 0.224887D+16 15.351965 35.349205 Vib (Bot) 0.168388D-54 -54.773689 -126.121079 Vib (Bot) 1 0.376493D+02 1.575757 3.628314 Vib (Bot) 2 0.102754D+01 0.011800 0.027170 Vib (Bot) 3 0.551770D+00 -0.258242 -0.594624 Vib (Bot) 4 0.466022D+00 -0.331594 -0.763523 Vib (Bot) 5 0.430234D+00 -0.366296 -0.843427 Vib (Bot) 6 0.418307D+00 -0.378505 -0.871540 Vib (Bot) 7 0.355158D+00 -0.449578 -1.035191 Vib (Bot) 8 0.282226D+00 -0.549403 -1.265046 Vib (Bot) 9 0.265349D+00 -0.576182 -1.326708 Vib (Bot) 10 0.252312D+00 -0.598061 -1.377087 Vib (V=0) 0.199409D+03 2.299744 5.295357 Vib (V=0) 1 0.381526D+02 1.581524 3.641594 Vib (V=0) 2 0.164274D+01 0.215568 0.496363 Vib (V=0) 3 0.124461D+01 0.095035 0.218825 Vib (V=0) 4 0.118350D+01 0.073169 0.168479 Vib (V=0) 5 0.115962D+01 0.064316 0.148094 Vib (V=0) 6 0.115191D+01 0.061417 0.141417 Vib (V=0) 7 0.111330D+01 0.046612 0.107329 Vib (V=0) 8 0.107415D+01 0.031066 0.071532 Vib (V=0) 9 0.106605D+01 0.027777 0.063958 Vib (V=0) 10 0.106005D+01 0.025328 0.058321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431823 12.507236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011653 -0.000016980 0.000000448 2 6 -0.000008920 -0.000016997 0.000001774 3 6 -0.000007784 -0.000017833 -0.000009561 4 6 0.000041183 0.000022273 -0.000000148 5 6 -0.000009403 0.000009314 0.000004330 6 6 -0.000011994 0.000018975 0.000001613 7 1 0.000001153 0.000007252 0.000006146 8 1 0.000012462 0.000000770 -0.000009390 9 1 0.000013270 0.000001131 -0.000007464 10 1 0.000000902 -0.000007103 0.000000820 11 6 0.000008603 0.000025348 0.000016915 12 1 -0.000006877 -0.000017324 -0.000002629 13 1 0.000010936 -0.000002285 -0.000005123 14 6 -0.000061096 -0.000009236 -0.000000977 15 1 -0.000001452 0.000006684 0.000004976 16 1 0.000030668 -0.000003987 -0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061096 RMS 0.000015232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037993 RMS 0.000009979 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08569 0.08590 Eigenvalues --- 0.10409 0.10590 0.10774 0.10934 0.11209 Eigenvalues --- 0.11224 0.14609 0.14737 0.15351 0.16554 Eigenvalues --- 0.18516 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27529 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38724 0.39901 0.42606 0.66341 0.71789 Eigenvalues --- 0.75021 0.76606 Angle between quadratic step and forces= 66.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044023 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00002 0.00000 -0.00001 -0.00001 2.54499 R2 2.75564 -0.00002 0.00000 -0.00007 -0.00007 2.75557 R3 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R4 2.78437 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R5 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R6 2.81094 -0.00001 0.00000 -0.00006 -0.00006 2.81089 R7 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R8 2.78438 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R9 2.53895 0.00003 0.00000 0.00007 0.00007 2.53902 R10 2.54499 -0.00002 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R13 2.04077 0.00001 0.00000 0.00005 0.00005 2.04082 R14 2.03998 0.00000 0.00000 -0.00002 -0.00002 2.03996 R15 2.04085 0.00000 0.00000 -0.00003 -0.00003 2.04082 R16 2.03992 0.00000 0.00000 0.00004 0.00004 2.03996 A1 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A2 2.12948 -0.00001 0.00000 -0.00006 -0.00006 2.12942 A3 2.04746 0.00001 0.00000 0.00008 0.00008 2.04754 A4 2.13216 0.00001 0.00000 0.00004 0.00004 2.13219 A5 2.12063 -0.00002 0.00000 -0.00013 -0.00013 2.12050 A6 2.03040 0.00001 0.00000 0.00010 0.00010 2.03050 A7 2.04479 -0.00001 0.00000 -0.00003 -0.00003 2.04476 A8 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A9 2.14223 0.00002 0.00000 0.00008 0.00008 2.14230 A10 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A11 2.14226 0.00001 0.00000 0.00005 0.00005 2.14230 A12 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A13 2.13217 0.00000 0.00000 0.00002 0.00002 2.13219 A14 2.03038 0.00001 0.00000 0.00012 0.00012 2.03050 A15 2.12063 -0.00002 0.00000 -0.00014 -0.00014 2.12050 A16 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.04746 0.00001 0.00000 0.00007 0.00007 2.04754 A18 2.12948 -0.00001 0.00000 -0.00006 -0.00006 2.12942 A19 2.15879 -0.00001 0.00000 -0.00013 -0.00013 2.15867 A20 2.15348 -0.00001 0.00000 -0.00006 -0.00006 2.15342 A21 1.97091 0.00002 0.00000 0.00019 0.00019 1.97110 A22 2.15859 0.00001 0.00000 0.00007 0.00007 2.15867 A23 2.15380 -0.00004 0.00000 -0.00037 -0.00037 2.15342 A24 1.97079 0.00002 0.00000 0.00030 0.00030 1.97110 D1 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D2 3.14104 0.00000 0.00000 0.00055 0.00055 3.14159 D3 3.14118 0.00000 0.00000 0.00042 0.00042 -3.14159 D4 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D5 0.00022 0.00000 0.00000 -0.00020 -0.00020 0.00002 D6 -3.14120 0.00000 0.00000 -0.00037 -0.00037 -3.14158 D7 -3.14149 0.00000 0.00000 -0.00009 -0.00009 -3.14158 D8 0.00028 0.00000 0.00000 -0.00026 -0.00026 0.00002 D9 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D10 -3.14121 -0.00001 0.00000 -0.00042 -0.00042 3.14155 D11 -3.14139 0.00000 0.00000 -0.00024 -0.00024 3.14156 D12 0.00039 0.00000 0.00000 -0.00043 -0.00043 -0.00004 D13 0.00044 0.00000 0.00000 -0.00038 -0.00038 0.00005 D14 -3.14099 0.00000 0.00000 -0.00054 -0.00054 -3.14153 D15 -3.14135 0.00000 0.00000 -0.00018 -0.00018 -3.14153 D16 0.00041 0.00000 0.00000 -0.00035 -0.00035 0.00006 D17 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D18 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00001 D19 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D20 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D21 -0.00076 0.00000 0.00000 0.00072 0.00072 -0.00004 D22 3.14085 0.00000 0.00000 0.00071 0.00071 3.14156 D23 3.14067 0.00000 0.00000 0.00088 0.00088 3.14155 D24 -0.00091 0.00000 0.00000 0.00087 0.00087 -0.00004 D25 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D26 -3.14153 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D27 -3.14128 0.00000 0.00000 -0.00031 -0.00031 -3.14159 D28 0.00024 0.00000 0.00000 -0.00023 -0.00023 0.00001 D29 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D30 -3.14132 0.00000 0.00000 -0.00027 -0.00027 -3.14159 D31 -3.14116 0.00000 0.00000 -0.00043 -0.00043 3.14159 D32 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.083144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8|SJP115|13-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.848883,0.729107,-0.000393|C,0.690624,1.416261, 0.000024|C,-0.620366,0.743737,0.000182|C,-0.620379,-0.743751,0.000114| C,0.690622,-1.416261,0.000466|C,1.848884,-0.729117,-0.000034|H,2.81620 5,1.228612,-0.000894|H,0.674949,2.506174,0.000275|H,0.674937,-2.506179 ,0.001142|H,2.816205,-1.228624,-0.000023|C,-1.750491,1.470408,0.000158 |H,-2.74033,1.038591,0.000208|H,-1.762632,2.549849,0.00025|C,-1.750466 ,-1.470417,-0.000439|H,-2.740264,-1.038397,-0.001|H,-1.762933,-2.54982 5,-0.000434||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=2.43 6e-010|RMSF=1.523e-005|ZeroPoint=0.1240816|Thermal=0.1312161|Dipole=0. 0970004,0.0000356,0.0000278|DipoleDeriv=-0.3281372,0.0694122,0.0000215 ,0.0619884,0.012199,-0.0000197,-0.0000179,-0.0000656,-0.1433879,-0.045 1609,0.0414702,-0.0000065,0.0034735,-0.3356475,0.0000284,0.0000127,-0. 0000674,-0.2004128,0.1121885,0.0489623,-0.0000278,0.2649063,-0.0002457 ,0.0000187,-0.0000628,0.000093,0.1048885,0.1122432,-0.048992,-0.000032 5,-0.2649013,-0.0002568,0.0000208,-0.0000276,-0.0001251,0.1048921,-0.0 451355,-0.041417,0.0000602,-0.0034617,-0.3356168,-0.0000047,0.0000781, 0.000155,-0.2003879,-0.3281628,-0.0694428,-0.0000154,-0.0620029,0.0121 076,0.0000002,0.0000685,0.000014,-0.1434138,0.2813814,0.0261273,-0.000 0402,0.1260978,0.0955834,-0.0000295,-0.0000963,-0.000009,0.1581219,0.0 666106,0.0190831,0.000023,0.0020556,0.2936315,0.0000278,0.0000347,0.00 0058,0.1584184,0.06661,-0.0190774,0.0000002,-0.0020564,0.2936359,-0.00 00686,-0.0000063,-0.0001151,0.1584149,0.2813815,-0.0261304,0.0000062,- 0.1260988,0.0955888,0.0000384,0.0000027,0.0000216,0.1581257,-0.4858672 ,0.1499209,0.0000465,0.0062796,-0.4453253,-0.0000132,-0.0000147,0.0000 277,-0.4589476,0.2716379,-0.1159925,-0.0000317,0.051337,0.0315083,-0.0 000238,0.0000032,-0.0000309,0.1935202,0.1272612,-0.0054627,0.0000001,- 0.1076262,0.348325,0.0000269,0.0000082,0.0000018,0.1878009,-0.4858973, -0.1499625,-0.0000064,-0.0062805,-0.4453364,-0.0000071,-0.0000265,-0.0 000252,-0.4589456,0.2715765,0.1159731,0.0000434,-0.0513399,0.0314905,- 0.000044,0.0000856,0.0000756,0.1935138,0.1273181,0.0055283,-0.0000406, 0.1076296,0.3483609,0.0000495,-0.0000473,-0.0000087,0.1878062|Polar=10 7.3184987,-0.0014794,101.8908903,-0.0016285,0.0045834,13.0227224|Hyper Polar=45.2613851,-0.0074182,16.3865568,0.0114093,-0.0046649,0.0056867, -0.0065747,4.5527602,-0.0000283,-0.0002774|PG=C01 [X(C8H8)]|NImag=0||0 .74737631,-0.13764335,0.62948724,-0.00023784,-0.00002784,0.13564416,-0 .42550874,0.19070738,0.00013973,0.77776898,0.22451922,-0.19237724,-0.0 0008482,-0.14398328,0.59149492,0.00013812,-0.00007502,-0.05791341,-0.0 0017813,0.00010750,0.13609870,-0.06316489,0.01149512,0.00001631,-0.194 66160,-0.09099509,0.00001176,0.80434269,0.00608899,0.00975521,-0.00000 216,-0.09138056,-0.10859807,0.00001448,-0.14277781,0.66164106,0.000018 30,-0.00000442,0.00603366,0.00001207,0.00001440,-0.06841373,-0.0000168 2,0.00000320,0.14673462,-0.00736931,0.00562337,-0.00000072,-0.00134354 ,-0.02722174,-0.00000046,-0.06053631,0.01303932,0.00000625,0.80442479, -0.00175621,0.00109591,-0.00000440,-0.01690400,-0.02886417,-0.00000066 ,-0.01304112,-0.23312915,-0.00000728,0.14284207,0.66165414,-0.00000079 ,0.00000317,-0.00375564,0.00000257,0.00000207,0.00647559,0.00000324,-0 .00000290,-0.06905318,0.00024436,0.00008543,0.14672371,0.00402024,-0.0 4609274,0.00001457,-0.01124191,0.00277327,0.00000139,-0.00134378,0.016 90537,-0.00000787,-0.19466037,0.09137812,-0.00003284,0.77777975,-0.029 57662,-0.04801228,0.00002160,-0.00277341,-0.00619344,0.00000313,0.0272 2269,-0.02886533,0.00000643,0.09099100,-0.10859357,0.00002502,0.143988 18,0.59148640,0.00001232,0.00002512,0.00613169,0.00000159,-0.00000125, 0.00044738,-0.00000292,0.00000259,0.00647627,-0.00004353,0.00002641,-0 .06841627,-0.00011211,-0.00025628,0.13609901,-0.06522111,0.02181615,-0 .00001293,0.00402065,0.02957628,0.00000165,-0.00736974,0.00175602,0.00 000018,-0.06316266,-0.00608983,0.00000358,-0.42551856,-0.22452082,0.00 016715,0.74738432,-0.02181526,-0.26805335,0.00005673,0.04609209,-0.048 01150,-0.00000612,-0.00562384,0.00109529,0.00000204,-0.01149403,0.0097 5407,-0.00000627,-0.19070998,-0.19237512,0.00009338,0.13764485,0.62948 528,-0.00000339,0.00004979,-0.06689536,-0.00000175,-0.00000176,0.00613 166,0.00000087,0.00000162,-0.00375547,0.00000631,0.00000009,0.00603360 ,0.00015508,0.00009850,-0.05791276,-0.00017926,-0.00018258,0.13564323, -0.18018679,-0.07568671,0.00007157,-0.04319801,-0.00353945,0.00002003, -0.00203472,0.00079781,0.00000480,0.00014833,0.00014197,-0.00000011,0. 00013430,0.00048595,0.00000027,-0.00304416,-0.01143437,0.00000730,0.22 794155,-0.07567992,-0.07297693,0.00003562,0.01059276,0.00736775,-0.000 00342,0.00109733,-0.00117667,0.00000101,0.00011942,0.00006290,-0.00000 005,0.00055272,-0.00304294,0.00000157,-0.02535555,-0.02870614,0.000016 06,0.08810262,0.09849358,0.00007572,0.00003429,-0.04207611,0.00001653, 0.00000478,0.00598755,0.00000300,-0.00000234,0.00858675,-0.00000011,0. 00000003,-0.00012417,-0.00000004,0.00000038,0.00120821,0.00000724,0.00 001263,0.00709204,-0.00010202,-0.00005041,0.02294185,-0.00718216,0.030 02110,0.00000715,-0.03345939,0.00176623,0.00000024,-0.00776324,-0.0276 7282,-0.00000046,-0.00254014,-0.00075955,0.00000052,-0.00005154,-0.000 02319,0.,-0.00218530,0.00125558,0.00000286,-0.00031025,0.00086775,-0.0 0000040,0.05628358,0.01591354,-0.02941893,-0.00000990,0.00242789,-0.21 852580,-0.00003895,-0.01466339,-0.02320021,-0.00000232,-0.00140089,0.0 0028775,-0.00000033,0.00010470,0.00051440,-0.00000025,0.00147952,-0.00 067938,-0.00000271,0.00076847,0.00054098,0.00000026,-0.00417218,0.2714 7997,0.00000091,-0.00001205,0.00653290,0.00000466,-0.00004235,-0.04169 467,-0.00000066,0.00000024,0.00704310,-0.00000060,0.00000219,0.0012506 4,0.00000149,0.00000088,-0.00003726,0.00000453,-0.00000012,0.00842038, -0.00000085,-0.00000076,-0.00252855,-0.00000896,0.00005348,0.02241416, -0.00218530,-0.00125555,0.00000165,-0.00005153,0.00002318,0.,-0.002540 14,0.00075970,-0.00000071,-0.00776347,0.02767268,-0.00001460,-0.033460 06,-0.00176770,0.00000104,-0.00718247,-0.03002107,0.00001707,0.0000682 3,-0.00043495,-0.00000009,0.00000198,0.00005578,-0.00000005,0.05628486 ,-0.00147943,-0.00067959,0.00000610,-0.00010481,0.00051445,-0.00000004 ,0.00140090,0.00028778,0.00000108,0.01466382,-0.02320051,0.00001708,-0 .00242983,-0.21852302,0.00010875,-0.01591332,-0.02941822,0.00002144,-0 .00007267,-0.00025321,-0.00000020,-0.00005578,-0.00024370,-0.00000068, 0.00417342,0.27147713,0.00000333,0.00000247,0.00842049,-0.00000008,-0. 00000057,-0.00003728,-0.00000111,-0.00000149,0.00125050,-0.00000553,0. 00001758,0.00704352,0.00000171,0.00011060,-0.04169597,0.00000814,0.000 02378,0.00653298,-0.00000019,0.00000019,-0.00043850,-0.00000028,0.0000 0044,-0.00094915,-0.00000324,-0.00015201,0.02241521,-0.00304408,0.0114 3430,-0.00000066,0.00013432,-0.00048599,-0.00000004,0.00014830,-0.0001 4195,0.,-0.00203468,-0.00079784,0.00000293,-0.04319813,0.00353962,0.00 000722,-0.18018657,0.07568699,-0.00000303,0.00076478,-0.00033269,-0.00 000012,0.00006824,0.00007268,-0.00000017,-0.00031024,-0.00076846,0.000 00009,0.22794126,0.02535551,-0.02870617,0.00000751,-0.00055278,-0.0030 4290,0.00000041,-0.00011940,0.00006289,0.00000011,-0.00109727,-0.00117 665,0.00000373,-0.01059251,0.00736787,0.00000108,0.07568006,-0.0729773 3,0.00000026,0.00033269,-0.00067099,0.00000037,0.00043495,-0.00025322, -0.00000096,-0.00086773,0.00054099,-0.00000110,-0.08810298,0.09849385, -0.00000683,0.00000538,0.00709187,-0.00000071,0.00000228,0.00120819,0. 00000023,0.00000022,-0.00012421,0.00000183,0.00000559,0.00858698,0.000 00948,-0.00000438,0.00598749,0.00000070,0.00000346,-0.04207589,-0.0000 0042,0.00000027,0.00009197,-0.00000043,0.00000028,-0.00043846,0.000000 33,-0.00000174,-0.00252861,-0.00000570,-0.00001086,0.02294190,0.000634 43,-0.00729792,0.00000141,-0.06735954,0.00537704,0.00000473,-0.4150854 9,0.22594898,-0.00000908,0.00083040,0.03022729,0.00000302,-0.00181647, 0.00002870,-0.00000098,0.00173463,0.00280565,-0.00000080,-0.00003305,0 .00057025,0.00000021,-0.00199340,-0.00063719,-0.00000040,0.00010073,-0 .00033797,0.00000010,0.00004026,-0.00002979,-0.00000016,0.71383927,-0. 00441708,0.00221434,0.00000071,0.00492644,0.01054701,-0.00000170,0.224 27329,-0.21271208,0.00000370,0.02438974,-0.04234765,-0.00000258,0.0013 9673,-0.00318010,0.00000030,-0.00036449,-0.00246510,0.00000002,-0.0000 8667,0.00019900,0.00000048,-0.00105145,-0.00051052,0.00000008,0.000665 88,-0.00032434,0.00000051,-0.00018064,0.00016341,0.00000022,-0.1815557 1,0.54773130,-0.00000026,0.00000051,0.00082552,0.00000411,0.00000044,0 .00650244,-0.00000682,0.00000138,-0.05797086,0.00000142,0.00000014,0.0 0485795,0.00000019,-0.00000019,0.00087973,-0.00000027,-0.00000061,0.00 008653,-0.00000012,0.00000004,-0.00025383,-0.00000019,0.00000004,-0.00 042481,0.00000015,-0.00000011,-0.00015650,-0.00000003,-0.00000005,-0.0 0013597,-0.00000555,0.00001218,0.12741757,0.00001369,-0.00014564,0.000 00003,-0.00200732,0.00124071,-0.00000015,-0.04209561,-0.00209588,0.000 00107,-0.00097862,0.00123275,-0.00000067,0.00004697,-0.00030956,0.0000 0024,-0.00002942,0.00015025,0.00000001,-0.00020843,-0.00006123,0.00000 020,0.00009331,0.00000832,0.,0.00003560,0.00009766,-0.00000007,-0.0000 4668,0.00004881,-0.00000003,-0.19348445,-0.06994313,0.00000741,0.24157 465,0.00054934,0.00031650,-0.00000023,0.00114215,-0.00095581,-0.000000 29,0.01375441,0.00762275,0.00000002,0.00102729,-0.00022682,-0.00000034 ,-0.00003232,-0.00004262,0.00000018,-0.00020636,0.00022306,0.00000007, -0.00005924,-0.00009668,0.00000003,-0.00001692,-0.00008685,0.00000004, -0.00003543,0.00007724,-0.00000004,0.00003377,-0.00001855,-0.00000003, -0.07172332,-0.06535968,0.00000438,0.07597896,0.07508013,-0.00000061,0 .00000046,-0.00020706,0.00000089,0.00000038,0.00864077,0.00000064,-0.0 0000060,0.00671600,-0.00000075,0.00000006,-0.00331552,0.00000032,0.000 00021,0.00008771,-0.00000013,-0.00000017,0.00032814,-0.00000049,-0.000 00013,-0.00082221,-0.00000002,0.00000011,-0.00008139,-0.00000007,-0.00 000003,-0.00008468,0.00000002,0.,0.00000792,0.00000918,0.00000481,-0.0 4177086,-0.00000886,-0.00000337,0.02129345,0.00012923,0.00004210,-0.00 000010,-0.00125017,0.00107205,0.00000021,-0.00579835,0.03091338,0.0000 0094,-0.00194610,0.00067675,0.00000015,-0.00007290,0.00040285,-0.00000 003,-0.00001721,0.00006331,-0.00000003,-0.00003357,-0.00003186,0.,-0.0 0101014,-0.00012071,-0.00000004,-0.00008778,0.00007685,-0.00000006,-0. 00000172,-0.00001245,0.,-0.03399313,-0.00142460,0.00000009,-0.00288441 ,-0.02050375,-0.00000026,0.04689178,-0.00064473,-0.00017069,0.00000014 ,0.00112547,0.00001371,0.00000025,0.01484397,-0.02912518,-0.00000189,0 .00144738,-0.00108236,0.00000003,-0.00004901,-0.00014581,-0.00000017,- 0.00001443,-0.00023248,-0.00000003,0.00016727,0.00017669,-0.00000014,0 .00009303,0.00046227,0.00000004,0.00005576,-0.00011983,0.00000009,0.00 006434,-0.00006217,0.00000005,0.00139279,-0.22630652,-0.00001504,-0.00 757652,-0.01543483,-0.00000071,-0.01099548,0.27178977,0.00000047,-0.00 000101,-0.00005146,-0.00000122,-0.00000035,-0.00383483,0.00000003,0.00 000055,0.00652434,0.00000077,-0.00000092,0.00841111,-0.00000050,-0.000 00050,-0.00056653,0.00000027,0.00000070,-0.00019530,0.00000020,0.00000 004,0.00038764,0.00000007,-0.00000009,0.00045989,0.00000010,0.00000013 ,0.00027414,0.00000001,0.00000004,0.00007522,0.00000073,-0.00001664,-0 .04078197,-0.00000003,-0.00000047,0.00867973,-0.00000085,0.00001742,0. 02128921,0.00173449,-0.00280525,-0.00000020,-0.00181622,-0.00002893,0. 00000027,0.00082943,-0.03022926,-0.00000469,-0.41515781,-0.22600907,-0 .00017998,-0.06736218,-0.00537671,-0.00002607,0.00063399,0.00729749,-0 .00000121,0.00004026,0.00002979,-0.00000009,0.00010069,0.00033799,0.00 000029,-0.00199352,0.00063744,-0.00000190,-0.00003303,-0.00057027,0.00 000126,-0.00280160,0.00362768,0.00000022,-0.00069295,0.00074061,0.0000 0063,0.00007987,0.00040067,-0.00000029,0.71386453,0.00036460,-0.002465 33,0.00000099,-0.00139677,-0.00318022,0.00000044,-0.02439116,-0.042348 29,-0.00001528,-0.22434171,-0.21274765,-0.00011000,-0.00492600,0.01054 750,-0.00000057,0.00441719,0.00221445,-0.00000079,0.00018064,0.0001634 2,-0.00000021,-0.00066590,-0.00032436,0.00000003,0.00105127,-0.0005106 9,-0.00000028,0.00008669,0.00019900,-0.00000085,-0.00362723,-0.0060531 2,-0.00000285,0.00051496,-0.00193642,-0.00000129,-0.00025860,0.0003417 2,0.00000125,0.18166381,0.54780594,0.00000033,-0.00000039,0.00008653,0 .00000014,-0.00000013,0.00087981,-0.00000420,-0.00001343,0.00485732,-0 .00018007,-0.00011253,-0.05795878,-0.00002693,-0.00000389,0.00650402,- 0.00000056,0.00000242,0.00082550,0.,0.,-0.00013597,-0.00000007,0.00000 010,-0.00015651,-0.00000106,0.00000040,-0.00042479,-0.00000021,-0.0000 0039,-0.00025395,-0.00000168,-0.00000158,0.00138689,0.00000036,0.00000 021,-0.00005884,-0.00000007,0.00000014,-0.00040198,0.00029614,0.000087 93,0.12740841,-0.00002938,-0.00015026,-0.00000010,0.00004697,0.0003096 0,0.00000007,-0.00097963,-0.00123353,0.00000129,-0.04210677,0.00209891 ,-0.00002462,-0.00200789,-0.00124091,-0.00000607,0.00001360,0.00014578 ,0.00000002,-0.00004666,-0.00004880,0.00000001,0.00003562,-0.00009763, -0.00000002,0.00009336,-0.00000835,0.00000005,-0.00020839,0.00006120,0 .00000072,-0.00069297,-0.00051593,-0.00000070,0.00068851,-0.00051353,- 0.00000025,-0.00002493,-0.00034596,-0.00000013,-0.19343761,0.06995754, -0.00008587,0.24153671,0.00020636,0.00022321,-0.00000023,0.00003235,-0 .00004269,-0.00000009,-0.00102846,-0.00022771,-0.00000028,-0.01374815, 0.00762476,-0.00000732,-0.00114218,-0.00095557,-0.00000009,-0.00054940 ,0.00031640,0.00000012,-0.00003379,-0.00001856,0.00000003,0.00003541,0 .00007726,0.00000002,0.00001689,-0.00008685,0.00000004,0.00005926,-0.0 0009668,0.00000007,-0.00074118,-0.00193755,-0.00000018,0.00051350,0.00 061560,0.00000023,0.00013553,0.00022287,-0.00000015,0.07173666,-0.0653 8388,0.00004037,-0.07599429,0.07511099,0.00000006,-0.00000024,0.000328 18,-0.00000007,0.00000029,0.00008782,0.00000132,-0.00000125,-0.0033167 7,-0.00002198,0.00000555,0.00671913,-0.00000475,-0.00000141,0.00864125 ,-0.00000076,0.00000064,-0.00020710,-0.00000004,-0.00000005,0.00000791 ,0.00000002,-0.00000004,-0.00008472,0.00000026,-0.00000055,-0.00008144 ,-0.00000052,-0.00000035,-0.00082224,-0.00000124,-0.00000141,-0.000058 84,0.00000054,0.00000006,0.00027819,0.00000005,-0.00000021,0.00030931, -0.00008894,0.00003767,-0.04177803,0.00012208,-0.00004303,0.02129723,- 0.00001718,-0.00006340,0.00000012,-0.00007292,-0.00040281,0.00000030,- 0.00194617,-0.00067629,-0.00000528,-0.00580299,-0.03091437,-0.00000674 ,-0.00124745,-0.00107035,0.00000186,0.00012944,-0.00004213,-0.00000007 ,-0.00000174,0.00001243,-0.00000003,-0.00008778,-0.00007687,-0.0000001 3,-0.00101017,0.00012051,-0.00000099,-0.00003360,0.00003190,-0.0000002 9,0.00007977,0.00025870,0.00000033,-0.00002479,-0.00013542,-0.00000024 ,0.00001974,0.00003552,0.00000037,-0.03398895,0.00137192,0.00000375,-0 .00288047,0.02050123,-0.00000604,0.04688546,0.00001448,-0.00023253,0.0 0000019,0.00004901,-0.00014570,0.00000009,-0.00144700,-0.00108198,-0.0 0000049,-0.01484005,-0.02911069,-0.00000674,-0.00112442,0.00001395,-0. 00000075,0.00064470,-0.00017055,-0.00000010,-0.00006435,-0.00006218,0. 00000002,-0.00005574,-0.00011981,-0.00000009,-0.00009264,0.00046224,-0 .00000021,-0.00016727,0.00017668,0.00000003,-0.00040056,0.00034178,-0. 00000007,0.00034599,0.00022277,0.00000005,-0.00003560,-0.00032704,0.,- 0.00145246,-0.22632191,0.00000076,0.00757620,-0.01544180,0.00000431,0. 01104965,0.27179689,0.00000017,-0.00000027,-0.00019526,-0.00000026,-0. 00000093,-0.00056653,-0.00000490,-0.00000006,0.00841160,-0.00000722,-0 .00001730,0.00652128,0.00000088,-0.00000011,-0.00383452,0.00000050,0.0 0000015,-0.00005148,0.00000004,0.00000003,0.00007522,-0.00000009,-0.00 000010,0.00027414,-0.00000082,0.00000037,0.00045977,0.00000017,0.00000 020,0.00038758,0.00000047,0.00000091,-0.00040199,-0.00000004,-0.000000 19,0.00030918,-0.00000003,0.00000002,-0.00057966,0.00000452,0.00000379 ,-0.04077862,-0.00000647,0.00001051,0.00868066,0.00001307,0.00000299,0 .02128752||0.00001165,0.00001698,-0.00000045,0.00000892,0.00001700,-0. 00000177,0.00000778,0.00001783,0.00000956,-0.00004118,-0.00002227,0.00 000015,0.00000940,-0.00000931,-0.00000433,0.00001199,-0.00001897,-0.00 000161,-0.00000115,-0.00000725,-0.00000615,-0.00001246,-0.00000077,0.0 0000939,-0.00001327,-0.00000113,0.00000746,-0.00000090,0.00000710,-0.0 0000082,-0.00000860,-0.00002535,-0.00001692,0.00000688,0.00001732,0.00 000263,-0.00001094,0.00000229,0.00000512,0.00006110,0.00000924,0.00000 098,0.00000145,-0.00000668,-0.00000498,-0.00003067,0.00000399,0.000001 73|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 09:01:27 2018.