Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1684. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\Xylene 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 0.94308 0.74393 -1.01227 C 0.94306 -0.7439 -1.01227 C 1.96784 -1.41634 -0.19492 C 2.87235 -0.72916 0.52846 C 2.87237 0.72913 0.52847 C 1.96787 1.41634 -0.1949 C 0.05745 1.47018 -1.71466 C 0.05741 -1.47013 -1.71465 H 1.95818 -2.50645 -0.207 H 3.62842 -1.22897 1.13242 H 3.62844 1.22892 1.13244 H 1.95823 2.50645 -0.20697 H -0.71744 1.0395 -2.33357 H 0.04948 2.55 -1.72607 H 0.0494 -2.54995 -1.72606 H -0.71748 -1.03942 -2.33355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 estimate D2E/DX2 ! ! R2 R(1,6) 1.4732 estimate D2E/DX2 ! ! R3 R(1,7) 1.3435 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,8) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,9) 1.0902 estimate D2E/DX2 ! ! R8 R(4,5) 1.4583 estimate D2E/DX2 ! ! R9 R(4,10) 1.0891 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,11) 1.0891 estimate D2E/DX2 ! ! R12 R(6,12) 1.0902 estimate D2E/DX2 ! ! R13 R(7,13) 1.0812 estimate D2E/DX2 ! ! R14 R(7,14) 1.0799 estimate D2E/DX2 ! ! R15 R(8,15) 1.0799 estimate D2E/DX2 ! ! R16 R(8,16) 1.0812 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1568 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.7204 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1226 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1568 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.7205 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1225 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.161 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.3642 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4747 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6821 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0021 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.3158 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6821 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.3157 estimate D2E/DX2 ! ! A15 A(6,5,11) 122.0022 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.161 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.3642 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4747 estimate D2E/DX2 ! ! A19 A(1,7,13) 123.8041 estimate D2E/DX2 ! ! A20 A(1,7,14) 123.4286 estimate D2E/DX2 ! ! A21 A(13,7,14) 112.7658 estimate D2E/DX2 ! ! A22 A(2,8,15) 123.4286 estimate D2E/DX2 ! ! A23 A(2,8,16) 123.8041 estimate D2E/DX2 ! ! A24 A(15,8,16) 112.7658 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0006 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8409 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8423 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0008 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0761 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.7994 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.77 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.3546 estimate D2E/DX2 ! ! D9 D(2,1,7,13) -0.2177 estimate D2E/DX2 ! ! D10 D(2,1,7,14) -179.747 estimate D2E/DX2 ! ! D11 D(6,1,7,13) 179.9452 estimate D2E/DX2 ! ! D12 D(6,1,7,14) 0.4158 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0769 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.7986 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -179.7689 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.3556 estimate D2E/DX2 ! ! D17 D(1,2,8,15) 179.7472 estimate D2E/DX2 ! ! D18 D(1,2,8,16) 0.2176 estimate D2E/DX2 ! ! D19 D(3,2,8,15) -0.4158 estimate D2E/DX2 ! ! D20 D(3,2,8,16) -179.9455 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.0791 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9551 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.7901 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.1757 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0002 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.9675 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 179.9671 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0791 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.79 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9552 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.1756 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 0.943077 0.743929 -1.012269 2 6 0 0.943058 -0.743902 -1.012272 3 6 0 1.967841 -1.416343 -0.194915 4 6 0 2.872354 -0.729163 0.528462 5 6 0 2.872366 0.729134 0.528472 6 6 0 1.967868 1.416340 -0.194899 7 6 0 0.057454 1.470183 -1.714655 8 6 0 0.057407 -1.470132 -1.714648 9 1 0 1.958179 -2.506453 -0.207004 10 1 0 3.628424 -1.228970 1.132417 11 1 0 3.628444 1.228919 1.132436 12 1 0 1.958226 2.506450 -0.206973 13 1 0 -0.717438 1.039495 -2.333568 14 1 0 0.049479 2.549996 -1.726067 15 1 0 0.049403 -2.549945 -1.726062 16 1 0 -0.717484 -1.039423 -2.333548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473238 0.000000 4 C 2.875059 2.469061 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458297 0.000000 6 C 1.473237 2.526852 2.832683 2.438141 1.346712 7 C 1.343547 2.485922 3.780373 4.218099 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499124 2.187582 1.090220 2.129645 3.441756 10 H 3.962713 3.470760 2.134117 1.089133 2.184158 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142545 2.771926 4.220865 4.919957 4.601553 14 H 2.137733 3.486797 4.664374 4.878976 4.045637 15 H 3.486798 2.137734 2.703677 4.045637 4.878976 16 H 2.771928 2.142546 3.453519 4.601554 4.919957 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922824 4.658262 2.638160 0.000000 10 H 3.393653 5.305004 4.573412 2.493137 0.000000 11 H 2.134117 4.573413 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453518 1.081204 2.698458 4.924931 6.003791 14 H 2.703677 1.079903 4.020152 5.614122 5.938044 15 H 4.664374 4.020152 1.079903 2.439847 4.767103 16 H 4.220866 2.698459 1.081205 3.719347 5.561992 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 5.561992 3.719347 0.000000 14 H 4.767103 2.439848 1.799676 0.000000 15 H 5.938043 5.614122 3.720375 5.099941 0.000000 16 H 6.003791 4.924933 2.078918 3.720376 1.799675 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 -0.620131 -0.743916 0.001182 2 6 0 -0.620131 0.743915 0.001181 3 6 0 0.690698 1.416341 0.000830 4 6 0 1.848885 0.729148 -0.001010 5 6 0 1.848884 -0.729149 -0.001020 6 6 0 0.690697 -1.416342 0.000817 7 6 0 -1.750478 -1.470157 -0.001626 8 6 0 -1.750477 1.470158 -0.001643 9 1 0 0.675620 2.506451 0.004267 10 1 0 2.816570 1.228944 -0.001990 11 1 0 2.816569 -1.228945 -0.002007 12 1 0 0.675619 -2.506452 0.004241 13 1 0 -2.742194 -1.039458 -0.000677 14 1 0 -1.763840 -2.549970 0.002320 15 1 0 -1.763838 2.549971 0.002299 16 1 0 -2.742194 1.039460 -0.000709 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179379 2.3554242 1.3599721 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.171877441504 -1.405797125810 0.002232806732 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 -1.171877098083 1.405795996443 0.002231974808 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 1.305230649526 2.676497179291 0.001567695012 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 3.493886453051 1.377890322725 -0.001909204923 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 3.493884645641 -1.377891627786 -0.001926622533 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 1.305228558138 -2.676497912262 0.001543269607 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 C7 Shell 7 SP 6 bf 25 - 28 -3.307924249735 -2.778193980797 -0.003073500120 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 C8 Shell 8 SP 6 bf 29 - 32 -3.307922308077 2.778196114252 -0.003105381838 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 H9 Shell 9 S 6 bf 33 - 33 1.276736697583 4.736506818471 0.008062785651 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 34 - 34 5.322545359118 2.322367901034 -0.003760037946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 5.322544506948 -2.322369174175 -0.003792830358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.276735005624 -4.736506982725 0.008014672811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.181995590413 -1.964290324490 -0.001279776980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.333174494422 -4.818744584127 0.004383404381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.333171380535 4.818747200747 0.004345161946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.181995357651 1.964295348925 -0.001339599972 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 186.6525080796 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) = 0.872979092686E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 Alpha occ. eigenvalues -- -0.76397 -0.71648 -0.62557 -0.60198 -0.58929 Alpha occ. eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 Alpha occ. eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 Alpha virt. eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 Alpha virt. eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 Alpha virt. eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 Alpha virt. eigenvalues -- 0.22515 0.22714 0.23021 0.23114 0.24265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 1 1 C 1S 0.39171 -0.30150 -0.30425 0.14535 -0.16563 2 1PX 0.05150 0.18259 -0.00306 -0.16522 -0.24543 3 1PY 0.04419 -0.01656 0.20391 -0.09639 -0.06954 4 1PZ -0.00018 0.00022 0.00017 -0.00017 -0.00020 5 2 C 1S 0.39171 -0.30150 0.30425 -0.14535 -0.16563 6 1PX 0.05150 0.18259 0.00306 0.16521 -0.24543 7 1PY -0.04419 0.01656 0.20391 -0.09639 0.06954 8 1PZ -0.00018 0.00022 -0.00017 0.00018 -0.00021 9 3 C 1S 0.35042 0.13675 0.37860 0.28233 -0.21156 10 1PX -0.00330 0.17994 -0.03892 0.19314 0.15738 11 1PY -0.11802 -0.05516 -0.00102 -0.01406 0.01189 12 1PZ -0.00006 -0.00011 0.00004 -0.00007 -0.00027 13 4 C 1S 0.33464 0.36930 0.17383 0.28897 0.28448 14 1PX -0.11574 -0.02824 -0.08454 -0.07209 0.19077 15 1PY -0.04676 -0.06056 0.11986 0.18965 -0.12406 16 1PZ 0.00019 0.00012 0.00015 0.00019 -0.00026 17 5 C 1S 0.33464 0.36930 -0.17383 -0.28897 0.28448 18 1PX -0.11574 -0.02824 0.08454 0.07209 0.19077 19 1PY 0.04676 0.06057 0.11985 0.18965 0.12406 20 1PZ 0.00019 0.00012 -0.00015 -0.00019 -0.00026 21 6 C 1S 0.35042 0.13674 -0.37860 -0.28233 -0.21156 22 1PX -0.00330 0.17994 0.03892 -0.19314 0.15738 23 1PY 0.11802 0.05516 -0.00102 -0.01406 -0.01189 24 1PZ -0.00006 -0.00011 -0.00004 0.00007 -0.00027 25 7 C 1S 0.18898 -0.33468 -0.30634 0.34925 0.29580 26 1PX 0.08812 -0.06630 -0.11077 0.03724 -0.10960 27 1PY 0.06188 -0.08585 -0.00846 0.00923 -0.00968 28 1PZ 0.00027 -0.00045 -0.00045 0.00046 0.00027 29 8 C 1S 0.18898 -0.33468 0.30634 -0.34925 0.29580 30 1PX 0.08812 -0.06630 0.11077 -0.03724 -0.10960 31 1PY -0.06188 0.08585 -0.00846 0.00923 0.00968 32 1PZ 0.00027 -0.00045 0.00046 -0.00046 0.00027 33 9 H 1S 0.10976 0.03175 0.17496 0.11617 -0.08732 34 10 H 1S 0.09876 0.14301 0.06996 0.14208 0.19340 35 11 H 1S 0.09876 0.14301 -0.06997 -0.14208 0.19340 36 12 H 1S 0.10976 0.03175 -0.17496 -0.11617 -0.08731 37 13 H 1S 0.06784 -0.14929 -0.09039 0.13831 0.19979 38 14 H 1S 0.06285 -0.11398 -0.13925 0.15541 0.14342 39 15 H 1S 0.06285 -0.11398 0.13925 -0.15541 0.14342 40 16 H 1S 0.06784 -0.14929 0.09040 -0.13831 0.19979 6 7 8 9 10 O O O O O Eigenvalues -- -0.76397 -0.71648 -0.62557 -0.60198 -0.58929 1 1 C 1S 0.22562 0.19667 0.09953 -0.02537 0.21225 2 1PX -0.03469 0.16371 -0.13713 -0.17010 -0.14870 3 1PY 0.30872 -0.11159 -0.08475 0.25969 -0.08030 4 1PZ -0.00010 0.00006 -0.00008 -0.00010 -0.00058 5 2 C 1S 0.22562 -0.19667 0.09953 -0.02537 -0.21225 6 1PX -0.03469 -0.16371 -0.13713 -0.17010 0.14869 7 1PY -0.30872 -0.11159 0.08475 -0.25969 -0.08030 8 1PZ -0.00010 -0.00006 -0.00008 -0.00010 0.00058 9 3 C 1S -0.27462 -0.14261 0.00878 0.07144 0.17417 10 1PX -0.03775 0.28503 -0.06579 0.28457 -0.02458 11 1PY -0.20856 -0.01799 0.28346 0.09847 0.21979 12 1PZ -0.00036 -0.00040 0.00047 0.00002 0.00094 13 4 C 1S 0.09116 0.23889 0.02958 -0.02955 -0.18619 14 1PX 0.10717 0.08577 0.35336 -0.11337 -0.14414 15 1PY -0.20452 0.14430 0.14021 0.30629 -0.08114 16 1PZ -0.00031 -0.00007 -0.00030 0.00044 0.00041 17 5 C 1S 0.09116 -0.23889 0.02958 -0.02955 0.18619 18 1PX 0.10717 -0.08577 0.35336 -0.11337 0.14414 19 1PY 0.20452 0.14430 -0.14021 -0.30629 -0.08114 20 1PZ -0.00031 0.00007 -0.00030 0.00043 -0.00041 21 6 C 1S -0.27462 0.14261 0.00878 0.07144 -0.17417 22 1PX -0.03775 -0.28503 -0.06579 0.28457 0.02458 23 1PY 0.20856 -0.01799 -0.28346 -0.09847 0.21978 24 1PZ -0.00036 0.00040 0.00046 0.00001 -0.00093 25 7 C 1S -0.17167 -0.25660 -0.08913 -0.03273 -0.03267 26 1PX 0.05865 0.21608 0.25992 -0.18589 0.26375 27 1PY 0.17946 0.06803 0.09529 0.29001 0.24898 28 1PZ -0.00026 -0.00017 0.00013 -0.00044 -0.00014 29 8 C 1S -0.17168 0.25660 -0.08913 -0.03273 0.03267 30 1PX 0.05865 -0.21608 0.25992 -0.18589 -0.26375 31 1PY -0.17946 0.06803 -0.09529 -0.29001 0.24898 32 1PZ -0.00026 0.00016 0.00013 -0.00044 0.00013 33 9 H 1S -0.25023 -0.07844 0.18688 0.08951 0.24454 34 10 H 1S 0.04306 0.19620 0.26425 0.00954 -0.20820 35 11 H 1S 0.04306 -0.19620 0.26425 0.00954 0.20820 36 12 H 1S -0.25023 0.07844 0.18688 0.08951 -0.24454 37 13 H 1S -0.07760 -0.21247 -0.18337 0.17969 -0.11056 38 14 H 1S -0.18710 -0.16720 -0.10483 -0.19886 -0.19267 39 15 H 1S -0.18710 0.16720 -0.10483 -0.19886 0.19267 40 16 H 1S -0.07760 0.21247 -0.18337 0.17969 0.11056 11 12 13 14 15 O O O O O Eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 1 1 C 1S 0.04434 -0.05586 0.00979 -0.00012 0.06535 2 1PX 0.17467 -0.31478 -0.15140 -0.00273 -0.01639 3 1PY 0.01922 -0.23701 0.04286 -0.00073 0.17558 4 1PZ -0.00018 -0.00315 -0.00037 0.41174 0.00167 5 2 C 1S -0.04433 -0.05586 -0.00979 -0.00012 0.06535 6 1PX -0.17467 -0.31478 0.15140 -0.00274 -0.01639 7 1PY 0.01922 0.23701 0.04286 0.00073 -0.17558 8 1PZ 0.00018 -0.00315 0.00039 0.41174 0.00166 9 3 C 1S -0.06558 -0.02589 -0.07049 -0.00034 -0.07025 10 1PX -0.03239 0.20788 -0.10569 0.00143 0.19849 11 1PY 0.45526 -0.05486 -0.10405 0.00067 -0.16558 12 1PZ 0.00116 -0.00247 -0.00022 0.36477 0.00022 13 4 C 1S -0.03010 0.05114 0.06305 0.00047 -0.01586 14 1PX 0.30864 -0.28049 0.13879 -0.00151 -0.01268 15 1PY 0.02593 -0.07410 0.01610 -0.00299 0.39495 16 1PZ -0.00009 -0.00147 -0.00028 0.35657 0.00088 17 5 C 1S 0.03010 0.05115 -0.06305 0.00047 -0.01586 18 1PX -0.30863 -0.28050 -0.13879 -0.00151 -0.01268 19 1PY 0.02592 0.07410 0.01610 0.00298 -0.39495 20 1PZ 0.00010 -0.00147 0.00029 0.35657 0.00087 21 6 C 1S 0.06558 -0.02589 0.07049 -0.00034 -0.07025 22 1PX 0.03239 0.20788 0.10569 0.00143 0.19849 23 1PY 0.45526 0.05488 -0.10405 -0.00068 0.16558 24 1PZ -0.00115 -0.00247 0.00023 0.36477 0.00022 25 7 C 1S 0.02293 0.02361 0.04011 -0.00049 0.02867 26 1PX -0.14650 0.33677 -0.17517 0.00138 0.13777 27 1PY -0.03090 0.11990 0.45623 0.00094 -0.29351 28 1PZ -0.00030 -0.00135 -0.00077 0.26502 0.00167 29 8 C 1S -0.02294 0.02361 -0.04011 -0.00049 0.02867 30 1PX 0.14649 0.33677 0.17518 0.00137 0.13777 31 1PY -0.03090 -0.11990 0.45623 -0.00095 0.29351 32 1PZ 0.00030 -0.00135 0.00078 0.26502 0.00167 33 9 H 1S 0.29656 -0.06040 -0.10360 0.00110 -0.16475 34 10 H 1S 0.19204 -0.18462 0.13546 -0.00211 0.12250 35 11 H 1S -0.19204 -0.18463 -0.13546 -0.00211 0.12250 36 12 H 1S -0.29656 -0.06041 0.10360 0.00110 -0.16475 37 13 H 1S 0.09596 -0.18703 0.24662 -0.00095 -0.18470 38 14 H 1S 0.02697 -0.08281 -0.30715 -0.00040 0.23296 39 15 H 1S -0.02696 -0.08281 0.30715 -0.00041 0.23296 40 16 H 1S -0.09596 -0.18703 -0.24662 -0.00093 -0.18470 16 17 18 19 20 O O O O O Eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 1 1 C 1S 0.06409 0.02332 -0.00012 0.00066 0.00025 2 1PX 0.29142 -0.12170 0.00044 -0.00061 -0.00045 3 1PY -0.01287 0.37194 0.00114 -0.00008 -0.00011 4 1PZ 0.00059 -0.00103 -0.36031 0.34968 0.23248 5 2 C 1S -0.06409 0.02332 -0.00012 -0.00066 -0.00025 6 1PX -0.29142 -0.12170 0.00044 0.00061 0.00045 7 1PY -0.01287 -0.37194 -0.00114 -0.00009 -0.00011 8 1PZ -0.00059 -0.00103 -0.36029 -0.34970 -0.23248 9 3 C 1S -0.02342 -0.02995 -0.00030 0.00035 -0.00022 10 1PX 0.34176 0.11546 0.00041 -0.00080 0.00029 11 1PY 0.04960 0.29101 -0.00010 0.00126 -0.00088 12 1PZ -0.00060 -0.00129 0.22546 -0.43026 0.36627 13 4 C 1S -0.02575 0.01972 -0.00016 -0.00026 0.00010 14 1PX -0.29230 -0.06086 0.00069 0.00008 0.00047 15 1PY 0.00802 -0.28046 -0.00021 0.00009 -0.00021 16 1PZ 0.00028 -0.00234 0.44465 -0.26142 0.32261 17 5 C 1S 0.02575 0.01972 -0.00016 0.00026 -0.00010 18 1PX 0.29230 -0.06086 0.00069 -0.00008 -0.00047 19 1PY 0.00802 0.28046 0.00021 0.00009 -0.00020 20 1PZ -0.00027 -0.00234 0.44464 0.26144 -0.32261 21 6 C 1S 0.02342 -0.02995 -0.00030 -0.00035 0.00022 22 1PX -0.34176 0.11546 0.00041 0.00081 -0.00029 23 1PY 0.04960 -0.29101 0.00009 0.00125 -0.00088 24 1PZ 0.00061 -0.00130 0.22544 0.43027 -0.36627 25 7 C 1S -0.03684 -0.02488 0.00074 -0.00061 -0.00097 26 1PX -0.30524 0.02290 0.00051 -0.00016 -0.00072 27 1PY 0.07059 -0.20351 -0.00100 0.00051 0.00056 28 1PZ -0.00029 -0.00042 -0.34879 0.35246 0.45576 29 8 C 1S 0.03684 -0.02488 0.00074 0.00061 0.00097 30 1PX 0.30524 0.02290 0.00051 0.00017 0.00072 31 1PY 0.07059 0.20351 0.00100 0.00051 0.00055 32 1PZ 0.00029 -0.00042 -0.34877 -0.35247 -0.45576 33 9 H 1S 0.02487 0.24132 0.00030 0.00029 -0.00001 34 10 H 1S -0.23249 -0.14914 0.00000 0.00014 0.00012 35 11 H 1S 0.23249 -0.14914 0.00000 -0.00014 -0.00012 36 12 H 1S -0.02487 0.24132 0.00030 -0.00029 0.00001 37 13 H 1S 0.21180 -0.11591 -0.00045 0.00000 0.00030 38 14 H 1S -0.07611 0.16782 0.00048 0.00005 0.00009 39 15 H 1S 0.07611 0.16782 0.00048 -0.00005 -0.00009 40 16 H 1S -0.21180 -0.11592 -0.00045 0.00000 -0.00030 21 22 23 24 25 V V V V V Eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 1 1 C 1S -0.00009 -0.00043 0.00042 0.00056 0.11803 2 1PX 0.00014 0.00034 -0.00030 -0.00017 -0.11583 3 1PY 0.00021 0.00015 -0.00006 -0.00117 0.49792 4 1PZ -0.24635 -0.37409 0.35481 0.44473 0.00112 5 2 C 1S -0.00009 -0.00043 -0.00042 -0.00056 -0.11803 6 1PX 0.00014 0.00035 0.00030 0.00018 0.11584 7 1PY -0.00021 -0.00016 -0.00006 -0.00118 0.49792 8 1PZ -0.24635 -0.37412 -0.35478 -0.44473 -0.00112 9 3 C 1S 0.00032 -0.00017 0.00034 0.00014 -0.06676 10 1PX -0.00052 0.00032 -0.00045 -0.00010 0.08066 11 1PY 0.00077 -0.00110 0.00044 -0.00139 0.18290 12 1PZ -0.36693 0.42598 -0.24839 0.34500 0.00133 13 4 C 1S -0.00006 -0.00018 -0.00021 0.00023 -0.07966 14 1PX 0.00053 -0.00021 0.00071 -0.00025 -0.02059 15 1PY -0.00034 0.00019 -0.00012 -0.00081 0.29093 16 1PZ 0.33220 -0.25451 0.46485 -0.33391 -0.00070 17 5 C 1S -0.00006 -0.00018 0.00021 -0.00023 0.07966 18 1PX 0.00053 -0.00021 -0.00071 0.00025 0.02060 19 1PY 0.00034 -0.00019 -0.00011 -0.00082 0.29094 20 1PZ 0.33220 -0.25454 -0.46483 0.33391 0.00070 21 6 C 1S 0.00032 -0.00018 -0.00034 -0.00015 0.06676 22 1PX -0.00052 0.00033 0.00045 0.00011 -0.08065 23 1PY -0.00076 0.00109 0.00043 -0.00138 0.18290 24 1PZ -0.36693 0.42600 0.24835 -0.34500 -0.00132 25 7 C 1S -0.00101 -0.00054 0.00060 0.00026 0.01465 26 1PX -0.00054 -0.00005 0.00020 -0.00023 0.01400 27 1PY 0.00041 0.00059 -0.00045 -0.00082 0.10447 28 1PZ 0.44081 0.33732 -0.31043 -0.26775 -0.00080 29 8 C 1S -0.00101 -0.00054 -0.00060 -0.00026 -0.01465 30 1PX -0.00055 -0.00006 -0.00021 0.00023 -0.01400 31 1PY -0.00041 -0.00059 -0.00045 -0.00082 0.10447 32 1PZ 0.44081 0.33734 0.31040 0.26775 0.00080 33 9 H 1S -0.00009 0.00040 -0.00018 0.00083 -0.19882 34 10 H 1S -0.00009 0.00021 0.00009 0.00028 -0.07594 35 11 H 1S -0.00009 0.00021 -0.00009 -0.00028 0.07594 36 12 H 1S -0.00009 0.00040 0.00019 -0.00083 0.19882 37 13 H 1S 0.00029 0.00014 -0.00026 -0.00002 -0.09229 38 14 H 1S 0.00044 0.00050 -0.00036 -0.00073 0.15412 39 15 H 1S 0.00044 0.00050 0.00036 0.00073 -0.15412 40 16 H 1S 0.00029 0.00014 0.00026 0.00002 0.09229 26 27 28 29 30 V V V V V Eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 1 1 C 1S 0.15695 0.38128 0.19727 -0.19044 0.22415 2 1PX 0.40123 0.17107 0.25970 0.01535 -0.23169 3 1PY -0.11722 0.27307 -0.14145 0.12248 -0.07096 4 1PZ 0.00012 -0.00056 -0.00019 0.00056 -0.00101 5 2 C 1S 0.15695 -0.38128 -0.19727 -0.19043 -0.22414 6 1PX 0.40123 -0.17107 -0.25970 0.01535 0.23169 7 1PY 0.11721 0.27307 -0.14145 -0.12248 -0.07096 8 1PZ 0.00013 0.00055 0.00018 0.00056 0.00101 9 3 C 1S -0.17187 0.11855 0.15530 0.27664 0.21032 10 1PX 0.39276 -0.16420 -0.36022 0.15780 0.21281 11 1PY 0.15090 -0.12408 -0.02859 -0.28467 -0.10661 12 1PZ -0.00020 -0.00027 0.00056 -0.00074 -0.00042 13 4 C 1S 0.01005 0.18188 -0.15377 -0.17619 -0.34224 14 1PX 0.12814 -0.03517 -0.12022 0.35764 0.15384 15 1PY -0.01607 -0.36727 0.37353 -0.11106 -0.03343 16 1PZ -0.00021 0.00014 0.00021 -0.00039 -0.00019 17 5 C 1S 0.01005 -0.18188 0.15377 -0.17619 0.34224 18 1PX 0.12814 0.03518 0.12023 0.35764 -0.15383 19 1PY 0.01607 -0.36727 0.37353 0.11106 -0.03343 20 1PZ -0.00021 -0.00015 -0.00020 -0.00039 0.00019 21 6 C 1S -0.17187 -0.11855 -0.15530 0.27664 -0.21031 22 1PX 0.39276 0.16421 0.36023 0.15780 -0.21281 23 1PY -0.15090 -0.12408 -0.02859 0.28467 -0.10662 24 1PZ -0.00020 0.00027 -0.00056 -0.00073 0.00042 25 7 C 1S 0.05359 -0.06433 -0.03869 0.12516 -0.16837 26 1PX 0.15201 -0.03528 0.01855 0.07511 -0.25978 27 1PY 0.01264 0.01887 -0.05348 0.17395 -0.13987 28 1PZ 0.00042 -0.00009 0.00011 0.00003 -0.00033 29 8 C 1S 0.05359 0.06433 0.03869 0.12516 0.16837 30 1PX 0.15201 0.03529 -0.01855 0.07511 0.25978 31 1PY -0.01265 0.01887 -0.05348 -0.17395 -0.13987 32 1PZ 0.00042 0.00008 -0.00011 0.00003 0.00034 33 9 H 1S -0.00562 0.03659 -0.13252 0.06840 -0.06638 34 10 H 1S -0.16782 0.07671 0.07866 -0.13122 0.15982 35 11 H 1S -0.16782 -0.07671 -0.07866 -0.13122 -0.15983 36 12 H 1S -0.00563 -0.03659 0.13252 0.06840 0.06638 37 13 H 1S 0.14051 0.01152 0.10599 -0.11425 -0.05321 38 14 H 1S -0.05666 0.10994 -0.04036 0.09071 -0.00785 39 15 H 1S -0.05665 -0.10994 0.04036 0.09071 0.00785 40 16 H 1S 0.14051 -0.01152 -0.10599 -0.11425 0.05320 31 32 33 34 35 V V V V V Eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 1 1 C 1S -0.19049 -0.19854 0.11922 -0.12847 -0.00958 2 1PX 0.19709 0.23348 -0.16169 -0.05335 0.04623 3 1PY 0.12551 0.12655 -0.09403 0.14232 0.05147 4 1PZ 0.00070 0.00079 -0.00034 0.00007 0.00011 5 2 C 1S -0.19050 0.19854 0.11923 -0.12847 0.00959 6 1PX 0.19709 -0.23348 -0.16169 -0.05336 -0.04623 7 1PY -0.12552 0.12655 0.09403 -0.14232 0.05148 8 1PZ 0.00070 -0.00079 -0.00034 0.00007 -0.00011 9 3 C 1S -0.17976 0.12532 -0.08822 0.24585 0.24714 10 1PX -0.03922 0.18225 0.09454 -0.03798 0.07459 11 1PY -0.10746 -0.07574 -0.31170 0.11528 0.15548 12 1PZ -0.00070 -0.00004 -0.00081 0.00056 0.00053 13 4 C 1S -0.13025 -0.30450 -0.08861 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0.34645 -0.27661 -0.30768 34 10 H 1S 0.33650 0.31134 0.01443 0.05597 -0.21449 35 11 H 1S 0.33650 -0.31134 0.01443 0.05597 0.21450 36 12 H 1S 0.24167 0.02168 0.34645 -0.27660 0.30768 37 13 H 1S 0.08035 0.11686 0.16607 0.34303 0.24541 38 14 H 1S 0.05193 0.06939 -0.25397 -0.18308 -0.21255 39 15 H 1S 0.05193 -0.06938 -0.25397 -0.18308 0.21254 40 16 H 1S 0.08035 -0.11686 0.16607 0.34303 -0.24541 36 37 38 39 40 V V V V V Eigenvalues -- 0.22515 0.22714 0.23021 0.23114 0.24265 1 1 C 1S 0.09569 0.03206 -0.08570 -0.14757 0.00745 2 1PX 0.03017 0.10875 0.09894 0.10339 -0.20821 3 1PY -0.05587 0.05425 -0.23233 0.14475 -0.06881 4 1PZ -0.00027 0.00007 0.00034 0.00009 0.00003 5 2 C 1S 0.09569 -0.03206 0.08570 -0.14757 -0.00745 6 1PX 0.03017 -0.10875 -0.09894 0.10339 0.20820 7 1PY 0.05586 0.05425 -0.23233 -0.14475 -0.06881 8 1PZ -0.00027 -0.00007 -0.00034 0.00009 -0.00003 9 3 C 1S 0.11502 0.02078 0.20298 -0.08253 -0.10572 10 1PX 0.19550 0.05054 -0.01890 -0.17566 -0.01056 11 1PY 0.09141 -0.33619 0.13862 0.00854 0.08621 12 1PZ 0.00012 -0.00074 0.00055 0.00006 0.00005 13 4 C 1S -0.24777 -0.05530 0.06168 0.18836 0.04268 14 1PX -0.08617 0.34919 0.11986 0.01912 -0.11882 15 1PY -0.19763 0.18095 -0.07401 0.14528 -0.00946 16 1PZ -0.00001 -0.00025 -0.00029 0.00006 0.00016 17 5 C 1S -0.24776 0.05531 -0.06168 0.18836 -0.04268 18 1PX -0.08617 -0.34919 -0.11986 0.01912 0.11882 19 1PY 0.19764 0.18095 -0.07401 -0.14528 -0.00946 20 1PZ -0.00001 0.00026 0.00029 0.00006 -0.00017 21 6 C 1S 0.11502 -0.02078 -0.20298 -0.08253 0.10572 22 1PX 0.19550 -0.05054 0.01890 -0.17566 0.01056 23 1PY -0.09141 -0.33619 0.13862 -0.00854 0.08621 24 1PZ 0.00012 0.00074 -0.00055 0.00007 -0.00005 25 7 C 1S 0.20732 -0.06982 -0.08013 0.37858 -0.39868 26 1PX -0.20500 0.08920 -0.11054 0.02980 0.15321 27 1PY -0.09356 0.09582 0.33463 -0.10446 0.00009 28 1PZ 0.00063 -0.00023 -0.00080 0.00133 -0.00111 29 8 C 1S 0.20732 0.06982 0.08013 0.37858 0.39868 30 1PX -0.20499 -0.08920 0.11054 0.02980 -0.15321 31 1PY 0.09357 0.09582 0.33463 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0.00002 0.00732 0.00032 13 4 C 1S -0.02468 -0.01875 -0.00475 0.00000 -0.00153 14 1PX 0.01011 0.00089 0.00951 -0.00011 0.01880 15 1PY 0.01604 0.02432 -0.01533 0.00009 -0.00027 16 1PZ -0.00013 0.00008 -0.00019 -0.05960 -0.00003 17 5 C 1S -0.00153 -0.00361 0.00188 -0.00001 -0.02468 18 1PX 0.01880 0.01945 -0.01990 0.00011 0.01011 19 1PY 0.00027 0.00935 0.00597 -0.00001 -0.01604 20 1PZ -0.00003 0.00002 -0.00002 0.00608 -0.00013 21 6 C 1S 0.26932 0.41742 -0.20863 -0.00002 -0.01200 22 1PX -0.42007 -0.51045 0.29643 -0.00007 0.02068 23 1PY 0.23521 0.31862 -0.07008 0.00037 -0.01969 24 1PZ 0.00032 0.00012 0.00001 0.26857 -0.00003 25 7 C 1S 0.32951 -0.42363 -0.26536 -0.00240 -0.01295 26 1PX 0.43405 -0.39092 -0.32912 -0.00192 -0.00524 27 1PY 0.28296 -0.33639 -0.08065 0.00010 -0.02808 28 1PZ 0.00160 -0.00204 -0.00112 0.92800 -0.00022 29 8 C 1S -0.01295 0.00323 -0.01639 -0.00004 0.32951 30 1PX -0.00524 -0.00022 -0.01766 -0.00002 0.43405 31 1PY 0.02808 0.01125 0.03207 0.00006 -0.28296 32 1PZ -0.00022 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0.85384 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84924 37 13 H 1S 0.00000 0.84167 38 14 H 1S 0.00000 0.00000 0.84365 39 15 H 1S 0.00000 0.00000 0.00000 0.84365 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84167 Gross orbital populations: 1 1 1 C 1S 1.08951 2 1PX 0.94783 3 1PY 0.94895 4 1PZ 0.95138 5 2 C 1S 1.08951 6 1PX 0.94783 7 1PY 0.94895 8 1PZ 0.95138 9 3 C 1S 1.11379 10 1PX 0.97904 11 1PY 1.07030 12 1PZ 1.00636 13 4 C 1S 1.10722 14 1PX 1.04554 15 1PY 0.99084 16 1PZ 0.99458 17 5 C 1S 1.10722 18 1PX 1.04554 19 1PY 0.99084 20 1PZ 0.99458 21 6 C 1S 1.11379 22 1PX 0.97904 23 1PY 1.07030 24 1PZ 1.00636 25 7 C 1S 1.12387 26 1PX 1.07576 27 1PY 1.11896 28 1PZ 1.04768 29 8 C 1S 1.12387 30 1PX 1.07576 31 1PY 1.11896 32 1PZ 1.04768 33 9 H 1S 0.84924 34 10 H 1S 0.85384 35 11 H 1S 0.85384 36 12 H 1S 0.84924 37 13 H 1S 0.84167 38 14 H 1S 0.84365 39 15 H 1S 0.84365 40 16 H 1S 0.84167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169489 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138174 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169489 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366269 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853838 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841669 0.000000 0.000000 0.000000 14 H 0.000000 0.843652 0.000000 0.000000 15 H 0.000000 0.000000 0.843652 0.000000 16 H 0.000000 0.000000 0.000000 0.841669 Mulliken charges: 1 1 C 0.062325 2 C 0.062325 3 C -0.169489 4 C -0.138174 5 C -0.138173 6 C -0.169489 7 C -0.366269 8 C -0.366269 9 H 0.150764 10 H 0.146162 11 H 0.146162 12 H 0.150764 13 H 0.158331 14 H 0.156348 15 H 0.156348 16 H 0.158331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062325 2 C 0.062325 3 C -0.018724 4 C 0.007988 5 C 0.007989 6 C -0.018725 7 C -0.051589 8 C -0.051589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2431 Y= 0.0000 Z= 0.0145 Tot= 0.2436 N-N= 1.866525080796D+02 E-N=-3.231094548942D+02 KE=-2.480595005582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086175 -1.081203 2 O -1.009126 -0.999883 3 O -0.986722 -0.982554 4 O -0.899381 -0.888448 5 O -0.832710 -0.832061 6 O -0.763975 -0.752255 7 O -0.716476 -0.712465 8 O -0.625567 -0.604331 9 O -0.601976 -0.556291 10 O -0.589294 -0.589846 11 O -0.524602 -0.505947 12 O -0.520427 -0.476562 13 O -0.502986 -0.505959 14 O -0.489430 -0.472679 15 O -0.483608 -0.467995 16 O -0.445035 -0.422772 17 O -0.423195 -0.419210 18 O -0.396270 -0.399881 19 O -0.394901 -0.395037 20 O -0.315652 -0.337596 21 V -0.024956 -0.291010 22 V 0.042095 -0.252181 23 V 0.042329 -0.247888 24 V 0.098362 -0.215643 25 V 0.143735 -0.196855 26 V 0.146515 -0.192415 27 V 0.157615 -0.207665 28 V 0.171075 -0.177447 29 V 0.192497 -0.180611 30 V 0.200548 -0.189158 31 V 0.201377 -0.206977 32 V 0.214922 -0.188954 33 V 0.217842 -0.200535 34 V 0.220441 -0.217596 35 V 0.222156 -0.214040 36 V 0.225145 -0.216073 37 V 0.227138 -0.182134 38 V 0.230214 -0.198128 39 V 0.231143 -0.220879 40 V 0.242646 -0.220015 Total kinetic energy from orbitals=-2.480595005582D+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 -0.000438895 -0.000221989 0.000074896 2 6 -0.000438801 0.000221275 0.000075232 3 6 0.000202107 -0.000129408 -0.000149536 4 6 0.000156094 0.000037091 0.000177312 5 6 0.000156652 -0.000037095 0.000177431 6 6 0.000202410 0.000129515 -0.000149098 7 6 -0.000079237 0.000143529 -0.000876277 8 6 -0.000079275 -0.000143307 -0.000876034 9 1 -0.000104545 0.000090521 0.000062603 10 1 -0.000150277 0.000115809 -0.000132038 11 1 -0.000150486 -0.000115791 -0.000132134 12 1 -0.000104551 -0.000090301 0.000062595 13 1 0.000453339 0.000045383 0.000569985 14 1 -0.000039088 -0.000200680 0.000272547 15 1 -0.000038941 0.000200833 0.000272525 16 1 0.000453496 -0.000045384 0.000569993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876277 RMS 0.000281678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669370 RMS 0.000157610 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 --- 0.01033 0.01454 0.01589 0.01769 0.01850 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02836 Eigenvalues --- 0.02836 0.02836 0.02836 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 0.32828 0.34062 0.34787 0.34787 Eigenvalues --- 0.34913 0.34913 0.35076 0.35849 0.35849 Eigenvalues --- 0.36006 0.36006 0.36611 0.53135 0.54844 Eigenvalues --- 0.56417 0.56417 RFO step: Lambda=-1.49784849D-05 EMin= 1.03250661D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155404 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81159 -0.00021 0.00000 -0.00063 -0.00063 2.81096 R2 2.78401 0.00006 0.00000 0.00017 0.00017 2.78418 R3 2.53894 -0.00021 0.00000 -0.00037 -0.00037 2.53856 R4 2.78402 0.00006 0.00000 0.00016 0.00016 2.78418 R5 2.53894 -0.00021 0.00000 -0.00037 -0.00037 2.53856 R6 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R7 2.06022 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R8 2.75578 -0.00014 0.00000 -0.00036 -0.00036 2.75542 R9 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R10 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R11 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R12 2.06022 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R13 2.04318 -0.00067 0.00000 -0.00187 -0.00187 2.04131 R14 2.04072 -0.00020 0.00000 -0.00056 -0.00056 2.04016 R15 2.04072 -0.00020 0.00000 -0.00056 -0.00056 2.04016 R16 2.04318 -0.00067 0.00000 -0.00187 -0.00187 2.04131 A1 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04477 A2 2.14188 0.00005 0.00000 0.00019 0.00019 2.14206 A3 2.09653 -0.00005 0.00000 -0.00018 -0.00018 2.09636 A4 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04477 A5 2.14188 0.00005 0.00000 0.00019 0.00019 2.14206 A6 2.09653 -0.00005 0.00000 -0.00018 -0.00018 2.09635 A7 2.13211 0.00001 0.00000 0.00006 0.00006 2.13217 A8 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A9 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A10 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A11 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A12 2.04755 -0.00001 0.00000 -0.00005 -0.00005 2.04750 A13 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A14 2.04754 0.00000 0.00000 -0.00005 -0.00005 2.04750 A15 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A16 2.13211 0.00001 0.00000 0.00006 0.00006 2.13217 A17 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A18 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A19 2.16079 -0.00023 0.00000 -0.00145 -0.00146 2.15932 A20 2.15424 -0.00002 0.00000 -0.00010 -0.00012 2.15411 A21 1.96814 0.00026 0.00000 0.00163 0.00161 1.96974 A22 2.15424 -0.00002 0.00000 -0.00011 -0.00012 2.15411 A23 2.16079 -0.00023 0.00000 -0.00145 -0.00146 2.15932 A24 1.96813 0.00026 0.00000 0.00163 0.00161 1.96974 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.13882 0.00002 0.00000 0.00176 0.00176 3.14058 D3 -3.13884 -0.00002 0.00000 -0.00176 -0.00176 -3.14060 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00133 -0.00002 0.00000 -0.00063 -0.00063 -0.00196 D6 3.13809 0.00005 0.00000 0.00246 0.00246 3.14055 D7 3.13758 0.00001 0.00000 0.00108 0.00108 3.13866 D8 -0.00619 0.00007 0.00000 0.00417 0.00417 -0.00202 D9 -0.00380 0.00015 0.00000 0.00576 0.00576 0.00196 D10 -3.13718 -0.00019 0.00000 -0.00619 -0.00619 3.13982 D11 3.14064 0.00012 0.00000 0.00395 0.00395 -3.13860 D12 0.00726 -0.00021 0.00000 -0.00800 -0.00800 -0.00075 D13 0.00134 0.00002 0.00000 0.00064 0.00064 0.00198 D14 -3.13808 -0.00005 0.00000 -0.00246 -0.00246 -3.14053 D15 -3.13756 -0.00001 0.00000 -0.00108 -0.00108 -3.13864 D16 0.00621 -0.00007 0.00000 -0.00417 -0.00417 0.00203 D17 3.13718 0.00019 0.00000 0.00619 0.00619 -3.13982 D18 0.00380 -0.00015 0.00000 -0.00576 -0.00576 -0.00196 D19 -0.00726 0.00021 0.00000 0.00800 0.00800 0.00074 D20 -3.14064 -0.00012 0.00000 -0.00395 -0.00395 3.13860 D21 -0.00138 -0.00002 0.00000 -0.00066 -0.00066 -0.00204 D22 3.14081 -0.00002 0.00000 -0.00121 -0.00121 3.13960 D23 3.13793 0.00005 0.00000 0.00259 0.00259 3.14052 D24 -0.00307 0.00004 0.00000 0.00204 0.00204 -0.00103 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14103 0.00000 0.00000 -0.00053 -0.00053 -3.14156 D27 3.14102 0.00000 0.00000 0.00053 0.00053 3.14155 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00138 0.00002 0.00000 0.00066 0.00066 0.00204 D30 -3.13793 -0.00005 0.00000 -0.00259 -0.00259 -3.14052 D31 -3.14081 0.00002 0.00000 0.00121 0.00121 -3.13960 D32 0.00307 -0.00004 0.00000 -0.00203 -0.00204 0.00103 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.004396 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-7.489371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943422 0.743761 -1.013213 2 6 0 0.943402 -0.743735 -1.013214 3 6 0 1.968320 -1.416208 -0.195895 4 6 0 2.872493 -0.729068 0.528011 5 6 0 2.872506 0.729039 0.528021 6 6 0 1.968347 1.416204 -0.195879 7 6 0 0.059214 1.470121 -1.716894 8 6 0 0.059167 -1.470070 -1.716887 9 1 0 1.956901 -2.506180 -0.206313 10 1 0 3.627692 -1.228669 1.132595 11 1 0 3.627713 1.228618 1.132614 12 1 0 1.956949 2.506178 -0.206283 13 1 0 -0.716727 1.038557 -2.332148 14 1 0 0.048052 2.549645 -1.723741 15 1 0 0.047977 -2.549594 -1.723737 16 1 0 -0.716771 -1.038485 -2.332129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487496 0.000000 3 C 2.526635 1.473325 0.000000 4 C 2.875050 2.469207 1.346748 0.000000 5 C 2.469207 2.875049 2.437968 1.458106 0.000000 6 C 1.473325 2.526635 2.832412 2.437968 1.346748 7 C 1.343351 2.485581 3.780081 4.217887 3.674706 8 C 2.485581 1.343350 2.441553 3.674705 4.217887 9 H 3.498620 2.187346 1.090083 2.129712 3.441544 10 H 3.962358 3.470601 2.133911 1.088783 2.183675 11 H 3.470601 3.962357 3.393173 2.183675 1.088783 12 H 2.187346 3.498621 3.922415 3.441544 2.129712 13 H 2.140698 2.769870 4.218877 4.918080 4.599887 14 H 2.137231 3.486094 4.663661 4.878300 4.045069 15 H 3.486095 2.137231 2.703069 4.045068 4.878300 16 H 2.769871 2.140698 3.451939 4.599887 4.918080 6 7 8 9 10 6 C 0.000000 7 C 2.441554 0.000000 8 C 3.780081 2.940191 0.000000 9 H 3.922416 4.657686 2.637565 0.000000 10 H 3.393174 5.304441 4.572985 2.493242 0.000000 11 H 2.133911 4.572986 5.304441 4.305004 2.457288 12 H 1.090083 2.637567 4.657687 5.012358 4.305004 13 H 3.451939 1.080217 2.696992 4.922664 6.001561 14 H 2.703069 1.079604 4.019737 5.613169 5.937015 15 H 4.663661 4.019737 1.079604 2.438944 4.766323 16 H 4.218877 2.696993 1.080217 3.717760 5.560112 11 12 13 14 15 11 H 0.000000 12 H 2.493242 0.000000 13 H 5.560112 3.717762 0.000000 14 H 4.766324 2.438945 1.799565 0.000000 15 H 5.937014 5.613169 3.718840 5.099240 0.000000 16 H 6.001561 4.922665 2.077043 3.718840 1.799564 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 -0.620316 -0.743748 0.000989 2 6 0 -0.620316 0.743748 0.000988 3 6 0 0.690594 1.416206 0.001168 4 6 0 1.848846 0.729053 -0.000928 5 6 0 1.848846 -0.729053 -0.000936 6 6 0 0.690594 -1.416206 0.001155 7 6 0 -1.750364 -1.470095 -0.000285 8 6 0 -1.750364 1.470096 -0.000302 9 1 0 0.675183 2.506179 0.002199 10 1 0 2.816243 1.228644 -0.002633 11 1 0 2.816243 -1.228644 -0.002650 12 1 0 0.675183 -2.506179 0.002174 13 1 0 -2.740618 -1.038521 -0.003167 14 1 0 -1.763372 -2.549620 -0.001900 15 1 0 -1.763370 2.549620 -0.001917 16 1 0 -2.740618 1.038522 -0.003196 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186502 2.3558247 1.3602323 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6698663178 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: "H:\TSLAB\exercise\3\Xylene 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) = 0.872918665598E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128528 -0.000135732 0.000041372 2 6 0.000128797 0.000135818 0.000041428 3 6 0.000031768 -0.000064563 0.000058803 4 6 0.000036730 -0.000064255 0.000036542 5 6 0.000036797 0.000064251 0.000036687 6 6 0.000031767 0.000064559 0.000058711 7 6 -0.000464355 0.000230520 -0.000058032 8 6 -0.000464526 -0.000230587 -0.000058335 9 1 -0.000008619 0.000022832 -0.000007210 10 1 -0.000014429 0.000014830 -0.000050702 11 1 -0.000014486 -0.000014834 -0.000050756 12 1 -0.000008655 -0.000022833 -0.000007245 13 1 0.000177219 -0.000023241 -0.000000117 14 1 0.000113154 -0.000042145 -0.000020567 15 1 0.000113126 0.000042139 -0.000020513 16 1 0.000177185 0.000023242 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464526 RMS 0.000124998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245336 RMS 0.000062520 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.04D-06 DEPred=-7.49D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0308D-02 Trust test= 8.07D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01033 0.01367 0.01589 0.01769 0.01846 Eigenvalues --- 0.02027 0.02075 0.02182 0.02414 0.02799 Eigenvalues --- 0.02836 0.02836 0.04160 0.14727 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.22000 0.22425 0.24445 0.24910 Eigenvalues --- 0.25000 0.32552 0.32945 0.34062 0.34787 Eigenvalues --- 0.34799 0.34913 0.35003 0.35170 0.35849 Eigenvalues --- 0.35993 0.36006 0.36776 0.53135 0.54834 Eigenvalues --- 0.56417 0.58268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.72552411D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83751 0.16249 Iteration 1 RMS(Cart)= 0.00113114 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81096 0.00006 0.00010 -0.00002 0.00008 2.81104 R2 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R3 2.53856 0.00025 0.00006 0.00026 0.00032 2.53888 R4 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R5 2.53856 0.00025 0.00006 0.00026 0.00032 2.53888 R6 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R7 2.05996 -0.00002 0.00004 -0.00013 -0.00009 2.05987 R8 2.75542 0.00006 0.00006 0.00003 0.00009 2.75551 R9 2.05750 -0.00004 0.00011 -0.00029 -0.00019 2.05732 R10 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R11 2.05750 -0.00005 0.00011 -0.00029 -0.00019 2.05732 R12 2.05996 -0.00002 0.00004 -0.00013 -0.00009 2.05987 R13 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 R14 2.04016 -0.00004 0.00009 -0.00026 -0.00017 2.03999 R15 2.04016 -0.00004 0.00009 -0.00026 -0.00017 2.03999 R16 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 A1 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A2 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A3 2.09636 -0.00004 0.00003 -0.00019 -0.00017 2.09619 A4 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A5 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A6 2.09635 -0.00004 0.00003 -0.00019 -0.00016 2.09619 A7 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A8 2.03063 -0.00002 0.00005 -0.00017 -0.00012 2.03051 A9 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A10 2.10625 0.00000 0.00001 -0.00001 -0.00001 2.10624 A11 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A12 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A13 2.10625 0.00000 0.00001 -0.00001 -0.00001 2.10624 A14 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A15 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A16 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A17 2.03063 -0.00002 0.00005 -0.00017 -0.00012 2.03051 A18 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A19 2.15932 -0.00005 0.00024 -0.00069 -0.00045 2.15887 A20 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A21 1.96974 0.00010 -0.00026 0.00099 0.00073 1.97048 A22 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A23 2.15932 -0.00005 0.00024 -0.00069 -0.00045 2.15887 A24 1.96974 0.00010 -0.00026 0.00099 0.00073 1.97047 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14058 0.00002 -0.00029 0.00162 0.00134 -3.14127 D3 -3.14060 -0.00002 0.00029 -0.00162 -0.00134 3.14125 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00196 0.00002 0.00010 0.00062 0.00072 -0.00124 D6 3.14055 -0.00001 -0.00040 0.00039 -0.00001 3.14054 D7 3.13866 0.00004 -0.00018 0.00220 0.00202 3.14068 D8 -0.00202 0.00001 -0.00068 0.00197 0.00129 -0.00073 D9 0.00196 -0.00008 -0.00094 -0.00056 -0.00150 0.00047 D10 3.13982 0.00008 0.00101 0.00101 0.00201 -3.14136 D11 -3.13860 -0.00010 -0.00064 -0.00223 -0.00287 -3.14147 D12 -0.00075 0.00006 0.00130 -0.00066 0.00064 -0.00011 D13 0.00198 -0.00002 -0.00010 -0.00062 -0.00072 0.00126 D14 -3.14053 0.00001 0.00040 -0.00039 0.00001 -3.14053 D15 -3.13864 -0.00004 0.00018 -0.00220 -0.00202 -3.14066 D16 0.00203 -0.00001 0.00068 -0.00197 -0.00129 0.00074 D17 -3.13982 -0.00008 -0.00101 -0.00101 -0.00201 3.14136 D18 -0.00196 0.00008 0.00094 0.00056 0.00150 -0.00047 D19 0.00074 -0.00006 -0.00130 0.00066 -0.00064 0.00010 D20 3.13860 0.00010 0.00064 0.00223 0.00287 3.14147 D21 -0.00204 0.00002 0.00011 0.00064 0.00075 -0.00129 D22 3.13960 0.00003 0.00020 0.00094 0.00113 3.14073 D23 3.14052 -0.00001 -0.00042 0.00040 -0.00002 3.14050 D24 -0.00103 0.00001 -0.00033 0.00070 0.00037 -0.00066 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14156 0.00001 0.00009 0.00028 0.00037 -3.14119 D27 3.14155 -0.00001 -0.00009 -0.00028 -0.00037 3.14118 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00204 -0.00002 -0.00011 -0.00064 -0.00075 0.00129 D30 -3.14052 0.00001 0.00042 -0.00040 0.00002 -3.14050 D31 -3.13960 -0.00003 -0.00020 -0.00094 -0.00113 -3.14073 D32 0.00103 -0.00001 0.00033 -0.00070 -0.00037 0.00066 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.126322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942251 0.743783 -1.011971 2 6 0 0.942232 -0.743757 -1.011973 3 6 0 1.967604 -1.416230 -0.195054 4 6 0 2.872634 -0.729090 0.527807 5 6 0 2.872647 0.729061 0.527817 6 6 0 1.967632 1.416227 -0.195038 7 6 0 0.058664 1.470457 -1.716430 8 6 0 0.058617 -1.470406 -1.716423 9 1 0 1.956115 -2.506157 -0.205529 10 1 0 3.628680 -1.228675 1.131166 11 1 0 3.628701 1.228625 1.131185 12 1 0 1.956163 2.506154 -0.205498 13 1 0 -0.715622 1.038747 -2.333201 14 1 0 0.049041 2.549900 -1.724386 15 1 0 0.048966 -2.549849 -1.724382 16 1 0 -0.715667 -1.038674 -2.333182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218179 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218179 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183655 11 H 3.470619 3.962389 3.393141 2.183655 1.088685 12 H 2.187320 3.498625 3.922415 3.441579 2.129731 13 H 2.140373 2.769737 4.218802 4.917946 4.599674 14 H 2.137153 3.486187 4.663683 4.878199 4.044826 15 H 3.486187 2.137153 2.702797 4.044826 4.878199 16 H 2.769737 2.140373 3.451678 4.599674 4.917946 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393141 5.304634 4.573024 2.493228 0.000000 11 H 2.133825 4.573025 5.304634 4.304990 2.457300 12 H 1.090037 2.637439 4.657962 5.012311 4.304990 13 H 3.451678 1.079953 2.697353 4.922551 6.001334 14 H 2.702797 1.079515 4.020326 5.613161 5.936803 15 H 4.663683 4.020326 1.079515 2.438451 4.765922 16 H 4.218802 2.697353 1.079953 3.717369 5.559781 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559781 3.717369 0.000000 14 H 4.765922 2.438451 1.799708 0.000000 15 H 5.936803 5.613161 3.719311 5.099750 0.000000 16 H 6.001334 4.922552 2.077421 3.719312 1.799708 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 -0.620397 -0.743770 -0.000032 2 6 0 -0.620398 0.743770 -0.000033 3 6 0 0.690619 1.416229 0.000538 4 6 0 1.848888 0.729076 -0.000389 5 6 0 1.848888 -0.729076 -0.000397 6 6 0 0.690619 -1.416229 0.000525 7 6 0 -1.750445 -1.470432 -0.000132 8 6 0 -1.750445 1.470432 -0.000149 9 1 0 0.675118 2.506155 0.001571 10 1 0 2.816183 1.228650 -0.000760 11 1 0 2.816184 -1.228650 -0.000777 12 1 0 0.675118 -2.506155 0.001546 13 1 0 -2.740352 -1.038711 -0.000641 14 1 0 -1.762941 -2.549875 0.000081 15 1 0 -1.762941 2.549875 0.000063 16 1 0 -2.740352 1.038711 -0.000671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180360 2.3557492 1.3600966 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664764422 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: "H:\TSLAB\exercise\3\Xylene 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) = 0.872906408836E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072545 -0.000064883 0.000000895 2 6 0.000072579 0.000064892 0.000000937 3 6 -0.000014210 0.000001995 0.000030281 4 6 -0.000006367 -0.000026923 -0.000016283 5 6 -0.000006362 0.000026927 -0.000016232 6 6 -0.000014227 -0.000001988 0.000030264 7 6 -0.000087667 0.000064226 -0.000043262 8 6 -0.000087735 -0.000064223 -0.000043299 9 1 -0.000011664 0.000003280 0.000009240 10 1 0.000006537 -0.000003345 -0.000005429 11 1 0.000006530 0.000003341 -0.000005444 12 1 -0.000011673 -0.000003297 0.000009228 13 1 0.000005407 -0.000032593 -0.000002390 14 1 0.000035438 -0.000006033 0.000026941 15 1 0.000035450 0.000006025 0.000026943 16 1 0.000005418 0.000032600 -0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087735 RMS 0.000034611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054498 RMS 0.000017009 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.13D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 5.0454D-01 2.1836D-02 Trust test= 1.09D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01033 0.01298 0.01589 0.01769 0.01973 Eigenvalues --- 0.02023 0.02075 0.02182 0.02299 0.02801 Eigenvalues --- 0.02836 0.02836 0.04250 0.13017 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16099 0.22000 0.22433 0.24445 0.24854 Eigenvalues --- 0.25000 0.32553 0.34062 0.34350 0.34787 Eigenvalues --- 0.34831 0.34913 0.35061 0.35183 0.35849 Eigenvalues --- 0.36006 0.36017 0.36737 0.53135 0.54917 Eigenvalues --- 0.56417 0.56757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.15786611D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11606 -0.10225 -0.01381 Iteration 1 RMS(Cart)= 0.00045319 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00014 -0.00014 2.81091 R2 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R3 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R4 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R5 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R7 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R8 2.75551 0.00002 0.00001 0.00007 0.00007 2.75558 R9 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R10 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R11 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R12 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R13 2.04082 0.00001 -0.00008 0.00000 -0.00009 2.04073 R14 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 R15 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 R16 2.04082 0.00001 -0.00008 0.00000 -0.00009 2.04073 A1 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A2 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A3 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A5 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A6 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A7 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A8 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A9 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A10 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A11 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A12 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A13 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A14 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A15 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A16 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A17 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A18 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A19 2.15887 -0.00001 -0.00007 -0.00011 -0.00019 2.15869 A20 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A21 1.97048 0.00005 0.00011 0.00040 0.00050 1.97098 A22 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A23 2.15887 -0.00001 -0.00007 -0.00011 -0.00019 2.15869 A24 1.97047 0.00005 0.00011 0.00040 0.00050 1.97098 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14127 -0.00001 0.00018 -0.00070 -0.00052 3.14139 D3 3.14125 0.00001 -0.00018 0.00070 0.00052 -3.14142 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00124 0.00002 0.00008 0.00096 0.00103 -0.00020 D6 3.14054 0.00001 0.00003 0.00066 0.00069 3.14123 D7 3.14068 0.00000 0.00025 0.00028 0.00053 3.14121 D8 -0.00073 0.00000 0.00021 -0.00003 0.00018 -0.00054 D9 0.00047 -0.00001 -0.00009 -0.00048 -0.00058 -0.00011 D10 -3.14136 -0.00001 0.00015 -0.00043 -0.00028 3.14155 D11 -3.14147 0.00000 -0.00028 0.00024 -0.00004 -3.14151 D12 -0.00011 0.00001 -0.00004 0.00029 0.00026 0.00015 D13 0.00126 -0.00002 -0.00008 -0.00096 -0.00103 0.00022 D14 -3.14053 -0.00001 -0.00003 -0.00065 -0.00069 -3.14121 D15 -3.14066 0.00000 -0.00025 -0.00028 -0.00053 -3.14119 D16 0.00074 0.00000 -0.00021 0.00003 -0.00018 0.00056 D17 3.14136 0.00001 -0.00015 0.00043 0.00028 -3.14155 D18 -0.00047 0.00001 0.00009 0.00048 0.00058 0.00011 D19 0.00010 -0.00001 0.00004 -0.00029 -0.00026 -0.00015 D20 3.14147 0.00000 0.00028 -0.00024 0.00004 3.14151 D21 -0.00129 0.00002 0.00008 0.00099 0.00107 -0.00022 D22 3.14073 0.00001 0.00011 0.00056 0.00068 3.14141 D23 3.14050 0.00001 0.00003 0.00067 0.00071 3.14121 D24 -0.00066 0.00001 0.00007 0.00024 0.00031 -0.00035 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14119 0.00000 0.00004 -0.00041 -0.00038 -3.14156 D27 3.14118 0.00000 -0.00004 0.00041 0.00038 3.14156 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00129 -0.00002 -0.00008 -0.00099 -0.00107 0.00022 D30 -3.14050 -0.00001 -0.00003 -0.00067 -0.00071 -3.14121 D31 -3.14073 -0.00001 -0.00011 -0.00056 -0.00068 -3.14141 D32 0.00066 -0.00001 -0.00007 -0.00024 -0.00031 0.00035 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.341631D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.08 -DE/DX = 0.0 ! ! R14 R(7,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(8,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(8,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1546 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7425 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1665 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3398 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6789 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6789 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3148 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1664 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3398 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4937 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6943 -DE/DX = 0.0 ! ! A20 A(1,7,14) 123.4058 -DE/DX = 0.0 ! ! A21 A(13,7,14) 112.8999 -DE/DX = 0.0001 ! ! A22 A(2,8,15) 123.4058 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.6943 -DE/DX = 0.0 ! ! A24 A(15,8,16) 112.8999 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0184 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0198 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.071 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9398 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9476 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0416 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0268 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 180.0136 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -179.9929 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) -0.0061 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0719 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.9389 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9466 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0425 -DE/DX = 0.0 ! ! D17 D(1,2,8,15) -180.0136 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) -0.0268 -DE/DX = 0.0 ! ! D19 D(3,2,8,15) 0.006 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 179.9928 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.074 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.9506 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.9374 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.038 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -179.9767 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 179.9763 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0739 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9374 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.9507 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942251 0.743783 -1.011971 2 6 0 0.942232 -0.743757 -1.011973 3 6 0 1.967604 -1.416230 -0.195054 4 6 0 2.872634 -0.729090 0.527807 5 6 0 2.872647 0.729061 0.527817 6 6 0 1.967632 1.416227 -0.195038 7 6 0 0.058664 1.470457 -1.716430 8 6 0 0.058617 -1.470406 -1.716423 9 1 0 1.956115 -2.506157 -0.205529 10 1 0 3.628680 -1.228675 1.131166 11 1 0 3.628701 1.228625 1.131185 12 1 0 1.956163 2.506154 -0.205498 13 1 0 -0.715622 1.038747 -2.333201 14 1 0 0.049041 2.549900 -1.724386 15 1 0 0.048966 -2.549849 -1.724382 16 1 0 -0.715667 -1.038674 -2.333182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218179 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218179 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183655 11 H 3.470619 3.962389 3.393141 2.183655 1.088685 12 H 2.187320 3.498625 3.922415 3.441579 2.129731 13 H 2.140373 2.769737 4.218802 4.917946 4.599674 14 H 2.137153 3.486187 4.663683 4.878199 4.044826 15 H 3.486187 2.137153 2.702797 4.044826 4.878199 16 H 2.769737 2.140373 3.451678 4.599674 4.917946 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393141 5.304634 4.573024 2.493228 0.000000 11 H 2.133825 4.573025 5.304634 4.304990 2.457300 12 H 1.090037 2.637439 4.657962 5.012311 4.304990 13 H 3.451678 1.079953 2.697353 4.922551 6.001334 14 H 2.702797 1.079515 4.020326 5.613161 5.936803 15 H 4.663683 4.020326 1.079515 2.438451 4.765922 16 H 4.218802 2.697353 1.079953 3.717369 5.559781 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559781 3.717369 0.000000 14 H 4.765922 2.438451 1.799708 0.000000 15 H 5.936803 5.613161 3.719311 5.099750 0.000000 16 H 6.001334 4.922552 2.077421 3.719312 1.799708 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 -0.620397 -0.743770 -0.000032 2 6 0 -0.620398 0.743770 -0.000033 3 6 0 0.690619 1.416229 0.000538 4 6 0 1.848888 0.729076 -0.000389 5 6 0 1.848888 -0.729076 -0.000397 6 6 0 0.690619 -1.416229 0.000525 7 6 0 -1.750445 -1.470432 -0.000132 8 6 0 -1.750445 1.470432 -0.000149 9 1 0 0.675118 2.506155 0.001571 10 1 0 2.816183 1.228650 -0.000760 11 1 0 2.816184 -1.228650 -0.000777 12 1 0 0.675118 -2.506155 0.001546 13 1 0 -2.740352 -1.038711 -0.000641 14 1 0 -1.762941 -2.549875 0.000081 15 1 0 -1.762941 2.549875 0.000063 16 1 0 -2.740352 1.038711 -0.000671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180360 2.3557492 1.3600966 ********************************************************************** 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 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22522 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 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX 0.05116 0.18270 -0.00275 -0.16521 -0.24530 3 1PY 0.04421 -0.01644 0.20405 -0.09604 -0.06973 4 1PZ 0.00003 0.00001 -0.00003 -0.00002 -0.00009 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX 0.05116 0.18270 0.00275 0.16521 -0.24530 7 1PY -0.04421 0.01644 0.20405 -0.09604 0.06973 8 1PZ 0.00003 0.00001 0.00003 0.00002 -0.00010 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX -0.00344 0.17977 -0.03911 0.19293 0.15748 11 1PY -0.11790 -0.05534 -0.00094 -0.01403 0.01199 12 1PZ -0.00009 -0.00005 -0.00006 -0.00006 -0.00004 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX -0.11560 -0.02839 -0.08438 -0.07219 0.19075 15 1PY -0.04674 -0.06063 0.11961 0.18981 -0.12394 16 1PZ 0.00008 0.00006 0.00006 0.00009 -0.00009 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX -0.11560 -0.02839 0.08438 0.07219 0.19075 19 1PY 0.04674 0.06063 0.11961 0.18981 0.12394 20 1PZ 0.00008 0.00006 -0.00006 -0.00009 -0.00009 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX -0.00344 0.17977 0.03912 -0.19293 0.15748 23 1PY 0.11790 0.05534 -0.00094 -0.01403 -0.01199 24 1PZ -0.00009 -0.00005 0.00006 0.00006 -0.00004 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX 0.08809 -0.06596 -0.11074 0.03690 -0.10980 27 1PY 0.06204 -0.08584 -0.00853 0.00931 -0.00965 28 1PZ 0.00001 0.00000 -0.00002 0.00000 -0.00005 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX 0.08809 -0.06596 0.11074 -0.03690 -0.10980 31 1PY -0.06204 0.08584 -0.00853 0.00931 0.00965 32 1PZ 0.00001 0.00000 0.00002 0.00000 -0.00005 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 38 14 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 39 15 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 40 16 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S 0.22572 0.19674 0.09977 -0.02534 0.21247 2 1PX -0.03484 0.16367 -0.13664 -0.17011 -0.14850 3 1PY 0.30883 -0.11171 -0.08520 0.25913 -0.08047 4 1PZ -0.00007 0.00009 0.00007 -0.00010 -0.00011 5 2 C 1S 0.22572 -0.19674 0.09977 -0.02534 -0.21247 6 1PX -0.03484 -0.16367 -0.13664 -0.17011 0.14850 7 1PY -0.30883 -0.11171 0.08520 -0.25913 -0.08047 8 1PZ -0.00007 -0.00009 0.00007 -0.00010 0.00011 9 3 C 1S -0.27469 -0.14270 0.00852 0.07175 0.17408 10 1PX -0.03766 0.28508 -0.06660 0.28404 -0.02434 11 1PY -0.20848 -0.01811 0.28324 0.09935 0.21986 12 1PZ -0.00012 -0.00009 0.00020 0.00007 0.00034 13 4 C 1S 0.09115 0.23900 0.02955 -0.02953 -0.18604 14 1PX 0.10726 0.08582 0.35381 -0.11238 -0.14410 15 1PY -0.20441 0.14436 0.13961 0.30649 -0.08106 16 1PZ -0.00014 -0.00001 -0.00013 0.00024 0.00015 17 5 C 1S 0.09115 -0.23900 0.02955 -0.02953 0.18604 18 1PX 0.10726 -0.08582 0.35381 -0.11238 0.14410 19 1PY 0.20441 0.14436 -0.13961 -0.30649 -0.08106 20 1PZ -0.00014 0.00001 -0.00013 0.00024 -0.00015 21 6 C 1S -0.27469 0.14270 0.00852 0.07175 -0.17408 22 1PX -0.03766 -0.28508 -0.06660 0.28404 0.02434 23 1PY 0.20848 -0.01811 -0.28324 -0.09935 0.21986 24 1PZ -0.00012 0.00009 0.00020 0.00007 -0.00033 25 7 C 1S -0.17154 -0.25634 -0.08899 -0.03319 -0.03282 26 1PX 0.05843 0.21615 0.26024 -0.18565 0.26363 27 1PY 0.17952 0.06777 0.09446 0.29039 0.24921 28 1PZ -0.00002 0.00006 0.00010 -0.00013 -0.00002 29 8 C 1S -0.17154 0.25634 -0.08899 -0.03319 0.03282 30 1PX 0.05843 -0.21615 0.26024 -0.18565 -0.26363 31 1PY -0.17952 0.06777 -0.09446 -0.29039 0.24921 32 1PZ -0.00002 -0.00007 0.00011 -0.00013 0.00002 33 9 H 1S -0.25024 -0.07863 0.18665 0.09015 0.24457 34 10 H 1S 0.04314 0.19634 0.26433 0.01020 -0.20810 35 11 H 1S 0.04314 -0.19634 0.26433 0.01020 0.20810 36 12 H 1S -0.25024 0.07863 0.18665 0.09015 -0.24457 37 13 H 1S -0.07733 -0.21248 -0.18365 0.17959 -0.11031 38 14 H 1S -0.18708 -0.16685 -0.10412 -0.19941 -0.19282 39 15 H 1S -0.18708 0.16685 -0.10412 -0.19941 0.19282 40 16 H 1S -0.07733 0.21248 -0.18365 0.17959 0.11031 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 1 1 C 1S 0.04429 -0.05563 0.00969 -0.00040 0.06539 2 1PX 0.17421 -0.31502 -0.15117 -0.00023 -0.01678 3 1PY 0.01934 -0.23695 0.04279 -0.00066 0.17628 4 1PZ -0.00009 -0.00026 -0.00003 0.41188 0.00221 5 2 C 1S -0.04429 -0.05563 -0.00969 -0.00039 0.06539 6 1PX -0.17421 -0.31502 0.15117 -0.00023 -0.01678 7 1PY 0.01934 0.23695 0.04279 0.00066 -0.17628 8 1PZ 0.00009 -0.00027 0.00004 0.41188 0.00221 9 3 C 1S -0.06593 -0.02589 -0.07050 0.00034 -0.07025 10 1PX -0.03286 0.20798 -0.10486 -0.00086 0.19896 11 1PY 0.45489 -0.05474 -0.10535 0.00079 -0.16518 12 1PZ 0.00050 -0.00023 -0.00018 0.36466 0.00174 13 4 C 1S -0.02987 0.05118 0.06317 0.00009 -0.01584 14 1PX 0.30923 -0.28033 0.13740 0.00009 -0.01294 15 1PY 0.02596 -0.07388 0.01609 -0.00255 0.39488 16 1PZ -0.00005 0.00008 -0.00016 0.35647 0.00205 17 5 C 1S 0.02987 0.05118 -0.06317 0.00010 -0.01584 18 1PX -0.30923 -0.28033 -0.13740 0.00009 -0.01294 19 1PY 0.02596 0.07388 0.01609 0.00254 -0.39488 20 1PZ 0.00006 0.00008 0.00017 0.35647 0.00205 21 6 C 1S 0.06593 -0.02589 0.07050 0.00033 -0.07025 22 1PX 0.03286 0.20798 0.10486 -0.00085 0.19896 23 1PY 0.45489 0.05474 -0.10535 -0.00080 0.16518 24 1PZ -0.00049 -0.00022 0.00019 0.36466 0.00174 25 7 C 1S 0.02306 0.02348 0.03968 -0.00013 0.02882 26 1PX -0.14690 0.33686 -0.17542 -0.00067 0.13752 27 1PY -0.02969 0.12027 0.45636 0.00149 -0.29344 28 1PZ -0.00012 -0.00004 -0.00016 0.26513 0.00159 29 8 C 1S -0.02306 0.02348 -0.03968 -0.00013 0.02882 30 1PX 0.14690 0.33686 0.17542 -0.00068 0.13752 31 1PY -0.02969 -0.12027 0.45636 -0.00150 0.29344 32 1PZ 0.00013 -0.00004 0.00018 0.26513 0.00159 33 9 H 1S 0.29614 -0.06035 -0.10451 0.00104 -0.16446 34 10 H 1S 0.19258 -0.18441 0.13454 -0.00088 0.12227 35 11 H 1S -0.19258 -0.18441 -0.13454 -0.00088 0.12227 36 12 H 1S -0.29614 -0.06035 0.10451 0.00104 -0.16446 37 13 H 1S 0.09652 -0.18686 0.24678 0.00082 -0.18455 38 14 H 1S 0.02611 -0.08298 -0.30740 -0.00112 0.23301 39 15 H 1S -0.02611 -0.08298 0.30740 -0.00113 0.23301 40 16 H 1S -0.09652 -0.18686 -0.24678 0.00083 -0.18455 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 1 1 C 1S 0.06397 0.02320 0.00005 -0.00007 -0.00008 2 1PX 0.29196 -0.12197 0.00026 0.00001 -0.00011 3 1PY -0.01287 0.37178 -0.00041 -0.00006 0.00003 4 1PZ 0.00006 -0.00080 -0.36020 -0.34973 0.23235 5 2 C 1S -0.06397 0.02320 0.00005 0.00007 0.00008 6 1PX -0.29196 -0.12197 0.00027 -0.00001 0.00011 7 1PY -0.01287 -0.37178 0.00041 -0.00005 0.00003 8 1PZ -0.00006 -0.00079 -0.36020 0.34973 -0.23235 9 3 C 1S -0.02342 -0.02988 0.00002 0.00002 0.00001 10 1PX 0.34205 0.11538 -0.00011 0.00002 0.00006 11 1PY 0.04995 0.29123 -0.00044 -0.00060 -0.00036 12 1PZ 0.00008 0.00018 0.22556 0.43015 0.36644 13 4 C 1S -0.02576 0.01979 -0.00010 0.00009 0.00001 14 1PX -0.29235 -0.06094 0.00038 0.00017 0.00025 15 1PY 0.00807 -0.28084 0.00015 -0.00006 -0.00010 16 1PZ 0.00029 0.00002 0.44476 0.26134 0.32267 17 5 C 1S 0.02576 0.01979 -0.00010 -0.00009 -0.00001 18 1PX 0.29235 -0.06094 0.00038 -0.00017 -0.00025 19 1PY 0.00807 0.28084 -0.00015 -0.00007 -0.00010 20 1PZ -0.00028 0.00002 0.44476 -0.26133 -0.32267 21 6 C 1S 0.02342 -0.02988 0.00002 -0.00002 -0.00001 22 1PX -0.34205 0.11538 -0.00011 -0.00002 -0.00006 23 1PY 0.04995 -0.29123 0.00044 -0.00058 -0.00036 24 1PZ -0.00008 0.00017 0.22556 -0.43015 -0.36644 25 7 C 1S -0.03693 -0.02482 0.00001 -0.00005 0.00003 26 1PX -0.30505 0.02264 0.00011 0.00010 -0.00016 27 1PY 0.06954 -0.20305 0.00005 -0.00009 0.00015 28 1PZ -0.00015 -0.00051 -0.34866 -0.35266 0.45565 29 8 C 1S 0.03693 -0.02482 0.00001 0.00005 -0.00002 30 1PX 0.30505 0.02265 0.00011 -0.00010 0.00016 31 1PY 0.06954 0.20305 -0.00005 -0.00010 0.00015 32 1PZ 0.00015 -0.00050 -0.34866 0.35265 -0.45565 33 9 H 1S 0.02506 0.24147 -0.00021 -0.00017 -0.00003 34 10 H 1S -0.23251 -0.14928 0.00018 0.00010 0.00009 35 11 H 1S 0.23251 -0.14928 0.00017 -0.00010 -0.00009 36 12 H 1S -0.02506 0.24147 -0.00021 0.00017 0.00003 37 13 H 1S 0.21125 -0.11560 0.00009 0.00000 0.00001 38 14 H 1S -0.07548 0.16747 -0.00012 0.00000 -0.00003 39 15 H 1S 0.07548 0.16747 -0.00012 0.00000 0.00003 40 16 H 1S -0.21125 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0.84926 37 13 H 1S 0.84180 38 14 H 1S 0.84359 39 15 H 1S 0.84359 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841800 0.000000 0.000000 0.000000 14 H 0.000000 0.843591 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.841800 Mulliken charges: 1 1 C 0.062175 2 C 0.062175 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366073 8 C -0.366073 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.158200 14 H 0.156409 15 H 0.156409 16 H 0.158200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062175 2 C 0.062175 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051464 8 C -0.051464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664764422D+02 E-N=-3.231299793337D+02 KE=-2.480825573984D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399904 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177246 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825573984D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8|HA3915|23-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.9422512956,0.7437825414,-1.0119709 961|C,0.9422320081,-0.7437565975,-1.0119733399|C,1.9676041082,-1.41623 04266,-0.1950536873|C,2.8726336902,-0.7290904111,0.5278069437|C,2.8726 467541,0.7290614149,0.5278165188|C,1.9676317995,1.4162272272,-0.195037 8895|C,0.0586643177,1.4704573508,-1.7164304387|C,0.0586171124,-1.47040 64994,-1.7164233819|H,1.9561150766,-2.5061568413,-0.2055286236|H,3.628 6804836,-1.2286752752,1.13116619|H,3.6287005642,1.228624762,1.13118485 43|H,1.9561625105,2.5061540163,-0.2054984989|H,-0.7156220025,1.0387468 863,-2.3332008677|H,0.0490410828,2.5499004921,-1.7243859043|H,0.048965 8417,-2.5498493544,-1.7243820386|H,-0.715666643,-1.0386742856,-2.33318 18404||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=6.114e-009 |RMSF=3.461e-005|Dipole=0.0757929,-0.0000011,0.0603268|PG=C01 [X(C8H8) ]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 15:37:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\3\Xylene PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9422512956,0.7437825414,-1.0119709961 C,0,0.9422320081,-0.7437565975,-1.0119733399 C,0,1.9676041082,-1.4162304266,-0.1950536873 C,0,2.8726336902,-0.7290904111,0.5278069437 C,0,2.8726467541,0.7290614149,0.5278165188 C,0,1.9676317995,1.4162272272,-0.1950378895 C,0,0.0586643177,1.4704573508,-1.7164304387 C,0,0.0586171124,-1.4704064994,-1.7164233819 H,0,1.9561150766,-2.5061568413,-0.2055286236 H,0,3.6286804836,-1.2286752752,1.13116619 H,0,3.6287005642,1.228624762,1.1311848543 H,0,1.9561625105,2.5061540163,-0.2054984989 H,0,-0.7156220025,1.0387468863,-2.3332008677 H,0,0.0490410828,2.5499004921,-1.7243859043 H,0,0.0489658417,-2.5498493544,-1.7243820386 H,0,-0.715666643,-1.0386742856,-2.3331818404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1546 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1029 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1546 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7425 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1028 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1665 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3398 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4937 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6789 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0063 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6789 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3148 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1664 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3398 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4937 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.6943 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 123.4058 calculate D2E/DX2 analytically ! ! A21 A(13,7,14) 112.8999 calculate D2E/DX2 analytically ! ! A22 A(2,8,15) 123.4058 calculate D2E/DX2 analytically ! ! A23 A(2,8,16) 123.6943 calculate D2E/DX2 analytically ! ! A24 A(15,8,16) 112.8999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9816 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9802 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.071 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9398 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9476 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0416 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 0.0268 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) -179.9864 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -179.9929 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,14) -0.0061 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0719 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.9389 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.9466 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0425 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,15) 179.9864 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,16) -0.0268 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,15) 0.006 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,16) 179.9928 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.074 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.9506 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.9374 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.038 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) -179.9767 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 179.9763 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0739 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.9374 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -179.9507 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942251 0.743783 -1.011971 2 6 0 0.942232 -0.743757 -1.011973 3 6 0 1.967604 -1.416230 -0.195054 4 6 0 2.872634 -0.729090 0.527807 5 6 0 2.872647 0.729061 0.527817 6 6 0 1.967632 1.416227 -0.195038 7 6 0 0.058664 1.470457 -1.716430 8 6 0 0.058617 -1.470406 -1.716423 9 1 0 1.956115 -2.506157 -0.205529 10 1 0 3.628680 -1.228675 1.131166 11 1 0 3.628701 1.228625 1.131185 12 1 0 1.956163 2.506154 -0.205498 13 1 0 -0.715622 1.038747 -2.333201 14 1 0 0.049041 2.549900 -1.724386 15 1 0 0.048966 -2.549849 -1.724382 16 1 0 -0.715667 -1.038674 -2.333182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218179 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218179 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183655 11 H 3.470619 3.962389 3.393141 2.183655 1.088685 12 H 2.187320 3.498625 3.922415 3.441579 2.129731 13 H 2.140373 2.769737 4.218802 4.917946 4.599674 14 H 2.137153 3.486187 4.663683 4.878199 4.044826 15 H 3.486187 2.137153 2.702797 4.044826 4.878199 16 H 2.769737 2.140373 3.451678 4.599674 4.917946 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393141 5.304634 4.573024 2.493228 0.000000 11 H 2.133825 4.573025 5.304634 4.304990 2.457300 12 H 1.090037 2.637439 4.657962 5.012311 4.304990 13 H 3.451678 1.079953 2.697353 4.922551 6.001334 14 H 2.702797 1.079515 4.020326 5.613161 5.936803 15 H 4.663683 4.020326 1.079515 2.438451 4.765922 16 H 4.218802 2.697353 1.079953 3.717369 5.559781 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559781 3.717369 0.000000 14 H 4.765922 2.438451 1.799708 0.000000 15 H 5.936803 5.613161 3.719311 5.099750 0.000000 16 H 6.001334 4.922552 2.077421 3.719312 1.799708 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 -0.620397 -0.743770 -0.000032 2 6 0 -0.620398 0.743770 -0.000033 3 6 0 0.690619 1.416229 0.000538 4 6 0 1.848888 0.729076 -0.000389 5 6 0 1.848888 -0.729076 -0.000397 6 6 0 0.690619 -1.416229 0.000525 7 6 0 -1.750445 -1.470432 -0.000132 8 6 0 -1.750445 1.470432 -0.000149 9 1 0 0.675118 2.506155 0.001571 10 1 0 2.816183 1.228650 -0.000760 11 1 0 2.816184 -1.228650 -0.000777 12 1 0 0.675118 -2.506155 0.001546 13 1 0 -2.740352 -1.038711 -0.000641 14 1 0 -1.762941 -2.549875 0.000081 15 1 0 -1.762941 2.549875 0.000063 16 1 0 -2.740352 1.038711 -0.000671 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180360 2.3557492 1.3600966 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.172381363039 -1.405520918860 -0.000059712917 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 -1.172381497415 1.405520665789 -0.000061507371 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 1.305081076662 2.676284596936 0.001016149792 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 3.493892670345 1.377753928715 -0.000734575145 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 3.493892743791 -1.377753682699 -0.000750452325 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 1.305081338535 -2.676284651908 0.000992175344 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 C7 Shell 7 SP 6 bf 25 - 28 -3.307861551862 -2.778713650893 -0.000250177572 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 C8 Shell 8 SP 6 bf 29 - 32 -3.307861450712 2.778713620758 -0.000281688461 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 H9 Shell 9 S 6 bf 33 - 33 1.275787683534 4.735947338251 0.002969556675 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 34 - 34 5.321815386023 2.321812267481 -0.001435985941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 5.321815629794 -2.321811829452 -0.001468757139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.275788384540 -4.735947476048 0.002922078940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.178514176555 -1.962878386014 -0.001212168255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.331475273215 -4.818565305173 0.000153483794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.331475183329 4.818565251897 0.000119006154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.178514248616 1.962878692026 -0.001268482291 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 186.6664764422 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: "H:\TSLAB\exercise\3\Xylene 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) = 0.872906408818E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-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=8.89D-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=2.05D-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=6.75D-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 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22522 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 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX 0.05116 0.18270 -0.00275 -0.16521 -0.24530 3 1PY 0.04421 -0.01644 0.20405 -0.09604 -0.06973 4 1PZ 0.00003 0.00001 -0.00003 -0.00002 -0.00009 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX 0.05116 0.18270 0.00275 0.16521 -0.24530 7 1PY -0.04421 0.01644 0.20405 -0.09604 0.06973 8 1PZ 0.00003 0.00001 0.00003 0.00002 -0.00010 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX -0.00344 0.17977 -0.03911 0.19293 0.15748 11 1PY -0.11790 -0.05534 -0.00094 -0.01403 0.01199 12 1PZ -0.00009 -0.00005 -0.00006 -0.00006 -0.00004 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX -0.11560 -0.02839 -0.08438 -0.07219 0.19075 15 1PY -0.04674 -0.06063 0.11961 0.18981 -0.12394 16 1PZ 0.00008 0.00006 0.00006 0.00009 -0.00009 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX -0.11560 -0.02839 0.08438 0.07219 0.19075 19 1PY 0.04674 0.06063 0.11961 0.18981 0.12394 20 1PZ 0.00008 0.00006 -0.00006 -0.00009 -0.00009 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX -0.00344 0.17977 0.03912 -0.19293 0.15748 23 1PY 0.11790 0.05534 -0.00094 -0.01403 -0.01199 24 1PZ -0.00009 -0.00005 0.00006 0.00006 -0.00004 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX 0.08809 -0.06596 -0.11074 0.03690 -0.10980 27 1PY 0.06204 -0.08584 -0.00853 0.00931 -0.00965 28 1PZ 0.00001 0.00000 -0.00002 0.00000 -0.00005 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX 0.08809 -0.06596 0.11074 -0.03690 -0.10980 31 1PY -0.06204 0.08584 -0.00853 0.00931 0.00965 32 1PZ 0.00001 0.00000 0.00002 0.00000 -0.00005 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 38 14 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 39 15 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 40 16 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S 0.22572 0.19674 0.09977 -0.02534 0.21247 2 1PX -0.03484 0.16367 -0.13664 -0.17011 -0.14850 3 1PY 0.30883 -0.11171 -0.08520 0.25913 -0.08047 4 1PZ -0.00007 0.00009 0.00007 -0.00010 -0.00011 5 2 C 1S 0.22572 -0.19674 0.09977 -0.02534 -0.21247 6 1PX -0.03484 -0.16367 -0.13664 -0.17011 0.14850 7 1PY -0.30883 -0.11171 0.08520 -0.25913 -0.08047 8 1PZ -0.00007 -0.00009 0.00007 -0.00010 0.00011 9 3 C 1S -0.27469 -0.14270 0.00852 0.07175 0.17408 10 1PX -0.03766 0.28508 -0.06660 0.28404 -0.02434 11 1PY -0.20848 -0.01811 0.28324 0.09935 0.21986 12 1PZ -0.00012 -0.00009 0.00020 0.00007 0.00034 13 4 C 1S 0.09115 0.23900 0.02955 -0.02953 -0.18604 14 1PX 0.10726 0.08582 0.35381 -0.11238 -0.14410 15 1PY -0.20441 0.14436 0.13961 0.30649 -0.08106 16 1PZ -0.00014 -0.00001 -0.00013 0.00024 0.00015 17 5 C 1S 0.09115 -0.23900 0.02955 -0.02953 0.18604 18 1PX 0.10726 -0.08582 0.35381 -0.11238 0.14410 19 1PY 0.20441 0.14436 -0.13961 -0.30649 -0.08106 20 1PZ -0.00014 0.00001 -0.00013 0.00024 -0.00015 21 6 C 1S -0.27469 0.14270 0.00852 0.07175 -0.17408 22 1PX -0.03766 -0.28508 -0.06660 0.28404 0.02434 23 1PY 0.20848 -0.01811 -0.28324 -0.09935 0.21986 24 1PZ -0.00012 0.00009 0.00020 0.00007 -0.00033 25 7 C 1S -0.17154 -0.25634 -0.08899 -0.03319 -0.03282 26 1PX 0.05843 0.21615 0.26024 -0.18565 0.26363 27 1PY 0.17952 0.06777 0.09446 0.29039 0.24921 28 1PZ -0.00002 0.00006 0.00010 -0.00013 -0.00002 29 8 C 1S -0.17154 0.25634 -0.08899 -0.03319 0.03282 30 1PX 0.05843 -0.21615 0.26024 -0.18565 -0.26363 31 1PY -0.17952 0.06777 -0.09446 -0.29039 0.24921 32 1PZ -0.00002 -0.00007 0.00011 -0.00013 0.00002 33 9 H 1S -0.25024 -0.07863 0.18665 0.09015 0.24457 34 10 H 1S 0.04314 0.19634 0.26433 0.01020 -0.20810 35 11 H 1S 0.04314 -0.19634 0.26433 0.01020 0.20810 36 12 H 1S -0.25024 0.07863 0.18665 0.09015 -0.24457 37 13 H 1S -0.07733 -0.21248 -0.18365 0.17959 -0.11031 38 14 H 1S -0.18708 -0.16685 -0.10412 -0.19941 -0.19282 39 15 H 1S -0.18708 0.16685 -0.10412 -0.19941 0.19282 40 16 H 1S -0.07733 0.21248 -0.18365 0.17959 0.11031 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 1 1 C 1S 0.04429 -0.05563 0.00969 -0.00040 0.06539 2 1PX 0.17421 -0.31502 -0.15117 -0.00023 -0.01678 3 1PY 0.01934 -0.23695 0.04279 -0.00066 0.17628 4 1PZ -0.00009 -0.00026 -0.00003 0.41188 0.00221 5 2 C 1S -0.04429 -0.05563 -0.00969 -0.00039 0.06539 6 1PX -0.17421 -0.31502 0.15117 -0.00023 -0.01678 7 1PY 0.01934 0.23695 0.04279 0.00066 -0.17628 8 1PZ 0.00009 -0.00027 0.00004 0.41188 0.00221 9 3 C 1S -0.06593 -0.02589 -0.07050 0.00034 -0.07025 10 1PX -0.03286 0.20798 -0.10486 -0.00086 0.19896 11 1PY 0.45489 -0.05474 -0.10535 0.00079 -0.16518 12 1PZ 0.00050 -0.00023 -0.00018 0.36466 0.00174 13 4 C 1S -0.02987 0.05118 0.06317 0.00009 -0.01584 14 1PX 0.30923 -0.28033 0.13740 0.00009 -0.01294 15 1PY 0.02596 -0.07388 0.01609 -0.00255 0.39488 16 1PZ -0.00005 0.00008 -0.00016 0.35647 0.00205 17 5 C 1S 0.02987 0.05118 -0.06317 0.00010 -0.01584 18 1PX -0.30923 -0.28033 -0.13740 0.00009 -0.01294 19 1PY 0.02596 0.07388 0.01609 0.00254 -0.39488 20 1PZ 0.00006 0.00008 0.00017 0.35647 0.00205 21 6 C 1S 0.06593 -0.02589 0.07050 0.00033 -0.07025 22 1PX 0.03286 0.20798 0.10486 -0.00085 0.19896 23 1PY 0.45489 0.05474 -0.10535 -0.00080 0.16518 24 1PZ -0.00049 -0.00022 0.00019 0.36466 0.00174 25 7 C 1S 0.02306 0.02348 0.03968 -0.00013 0.02882 26 1PX -0.14690 0.33686 -0.17542 -0.00067 0.13752 27 1PY -0.02969 0.12027 0.45636 0.00149 -0.29344 28 1PZ -0.00012 -0.00004 -0.00016 0.26513 0.00159 29 8 C 1S -0.02306 0.02348 -0.03968 -0.00013 0.02882 30 1PX 0.14690 0.33686 0.17542 -0.00068 0.13752 31 1PY -0.02969 -0.12027 0.45636 -0.00150 0.29344 32 1PZ 0.00013 -0.00004 0.00018 0.26513 0.00159 33 9 H 1S 0.29614 -0.06035 -0.10451 0.00104 -0.16446 34 10 H 1S 0.19258 -0.18441 0.13454 -0.00088 0.12227 35 11 H 1S -0.19258 -0.18441 -0.13454 -0.00088 0.12227 36 12 H 1S -0.29614 -0.06035 0.10451 0.00104 -0.16446 37 13 H 1S 0.09652 -0.18686 0.24678 0.00082 -0.18455 38 14 H 1S 0.02611 -0.08298 -0.30740 -0.00112 0.23301 39 15 H 1S -0.02611 -0.08298 0.30740 -0.00113 0.23301 40 16 H 1S -0.09652 -0.18686 -0.24678 0.00083 -0.18455 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 1 1 C 1S 0.06397 0.02320 0.00005 -0.00007 -0.00008 2 1PX 0.29196 -0.12197 0.00026 0.00001 -0.00011 3 1PY -0.01287 0.37178 -0.00041 -0.00006 0.00003 4 1PZ 0.00006 -0.00080 -0.36020 -0.34973 0.23235 5 2 C 1S -0.06397 0.02320 0.00005 0.00007 0.00008 6 1PX -0.29196 -0.12197 0.00027 -0.00001 0.00011 7 1PY -0.01287 -0.37178 0.00041 -0.00005 0.00003 8 1PZ -0.00006 -0.00079 -0.36020 0.34973 -0.23235 9 3 C 1S -0.02342 -0.02988 0.00002 0.00002 0.00001 10 1PX 0.34205 0.11538 -0.00011 0.00002 0.00006 11 1PY 0.04995 0.29123 -0.00044 -0.00060 -0.00036 12 1PZ 0.00008 0.00018 0.22556 0.43015 0.36644 13 4 C 1S -0.02576 0.01979 -0.00010 0.00009 0.00001 14 1PX -0.29235 -0.06094 0.00038 0.00017 0.00025 15 1PY 0.00807 -0.28084 0.00015 -0.00006 -0.00010 16 1PZ 0.00029 0.00002 0.44476 0.26134 0.32267 17 5 C 1S 0.02576 0.01979 -0.00010 -0.00009 -0.00001 18 1PX 0.29235 -0.06094 0.00038 -0.00017 -0.00025 19 1PY 0.00807 0.28084 -0.00015 -0.00007 -0.00010 20 1PZ -0.00028 0.00002 0.44476 -0.26133 -0.32267 21 6 C 1S 0.02342 -0.02988 0.00002 -0.00002 -0.00001 22 1PX -0.34205 0.11538 -0.00011 -0.00002 -0.00006 23 1PY 0.04995 -0.29123 0.00044 -0.00058 -0.00036 24 1PZ -0.00008 0.00017 0.22556 -0.43015 -0.36644 25 7 C 1S -0.03693 -0.02482 0.00001 -0.00005 0.00003 26 1PX -0.30505 0.02264 0.00011 0.00010 -0.00016 27 1PY 0.06954 -0.20305 0.00005 -0.00009 0.00015 28 1PZ -0.00015 -0.00051 -0.34866 -0.35266 0.45565 29 8 C 1S 0.03693 -0.02482 0.00001 0.00005 -0.00002 30 1PX 0.30505 0.02265 0.00011 -0.00010 0.00016 31 1PY 0.06954 0.20305 -0.00005 -0.00010 0.00015 32 1PZ 0.00015 -0.00050 -0.34866 0.35265 -0.45565 33 9 H 1S 0.02506 0.24147 -0.00021 -0.00017 -0.00003 34 10 H 1S -0.23251 -0.14928 0.00018 0.00010 0.00009 35 11 H 1S 0.23251 -0.14928 0.00017 -0.00010 -0.00009 36 12 H 1S -0.02506 0.24147 -0.00021 0.00017 0.00003 37 13 H 1S 0.21125 -0.11560 0.00009 0.00000 0.00001 38 14 H 1S -0.07548 0.16747 -0.00012 0.00000 -0.00003 39 15 H 1S 0.07548 0.16747 -0.00012 0.00000 0.00003 40 16 H 1S -0.21125 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0.84926 37 13 H 1S 0.84180 38 14 H 1S 0.84359 39 15 H 1S 0.84359 40 16 H 1S 0.84180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841800 0.000000 0.000000 0.000000 14 H 0.000000 0.843591 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.841800 Mulliken charges: 1 1 C 0.062175 2 C 0.062175 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366073 8 C -0.366073 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.158200 14 H 0.156409 15 H 0.156409 16 H 0.158200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062175 2 C 0.062175 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051464 8 C -0.051464 APT charges: 1 1 C 0.072334 2 C 0.072334 3 C -0.193733 4 C -0.153140 5 C -0.153139 6 C -0.193733 7 C -0.463454 8 C -0.463454 9 H 0.172889 10 H 0.178363 11 H 0.178363 12 H 0.172889 13 H 0.165560 14 H 0.221157 15 H 0.221157 16 H 0.165560 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072334 2 C 0.072334 3 C -0.020844 4 C 0.025224 5 C 0.025224 6 C -0.020844 7 C -0.076737 8 C -0.076737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664764422D+02 E-N=-3.231299793313D+02 KE=-2.480825573960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399904 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177246 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825573960D+01 Exact polarizability: 107.317 0.000 101.892 -0.020 0.000 13.022 Approx polarizability: 84.767 0.000 65.476 -0.018 0.000 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8489 -0.3481 -0.0031 0.2126 1.0833 1.1724 Low frequencies --- 4.0630 194.4094 337.0726 Diagonal vibrational polarizability: 2.6915622 2.6617399 10.7988197 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 -- 3.9277 194.4094 337.0726 Red. masses -- 3.1295 3.1735 2.5152 Frc consts -- 0.0000 0.0707 0.1684 IR Inten -- 0.0000 0.8167 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 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 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2367 410.9141 419.7815 Red. masses -- 2.0937 2.2748 2.9192 Frc consts -- 0.1840 0.2263 0.3031 IR Inten -- 0.0000 9.3067 2.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 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 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.4955 553.9500 576.3185 Red. masses -- 4.7315 6.8546 1.0734 Frc consts -- 0.6250 1.2393 0.2101 IR Inten -- 0.4051 0.8634 12.3188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 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 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.12 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 15 1 -0.12 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.8741 707.7470 805.4699 Red. masses -- 1.1190 2.6664 1.2630 Frc consts -- 0.2333 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 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 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6000 836.5812 895.7865 Red. masses -- 5.9967 3.4499 1.5249 Frc consts -- 2.3618 1.4226 0.7209 IR Inten -- 1.9318 0.7495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 4 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 6 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 7 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 8 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 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 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 12 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 14 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 0.07 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.3939 954.0802 958.9183 Red. masses -- 1.5685 1.5648 1.4496 Frc consts -- 0.8365 0.8392 0.7853 IR Inten -- 5.9417 2.6847 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 2 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 8 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 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 0.16 0.00 0.00 0.00 -0.42 11 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 12 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 13 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7625 1029.2484 1036.8396 Red. masses -- 1.6672 1.3925 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0000 187.9551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 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 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1761 1163.5847 1194.5475 Red. masses -- 1.8779 1.4195 1.0639 Frc consts -- 1.3368 1.1324 0.8945 IR Inten -- 3.3526 16.1338 3.3875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 4 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 7 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 8 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -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 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 12 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 16 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0434 1314.9324 1330.0763 Red. masses -- 1.3563 1.2496 1.1719 Frc consts -- 1.2849 1.2730 1.2215 IR Inten -- 0.0110 7.4180 33.2053 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 3 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 4 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 5 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 6 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 7 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 8 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 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 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 12 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 14 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6193 1378.1064 1414.8328 Red. masses -- 1.5159 1.7729 6.0052 Frc consts -- 1.6389 1.9839 7.0825 IR Inten -- 2.0653 4.1138 23.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 4 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 6 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 7 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 8 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 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 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 12 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 13 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 15 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7552 1748.8020 1748.8206 Red. masses -- 10.1084 9.7314 9.4628 Frc consts -- 17.5325 17.5350 17.0514 IR Inten -- 0.3058 1.3536 0.8885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.31 0.18 0.00 2 6 -0.14 0.08 0.00 0.36 -0.30 0.00 -0.32 0.18 0.00 3 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.23 0.11 0.00 4 6 -0.31 0.30 0.00 -0.11 0.10 0.00 0.25 -0.14 0.00 5 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 6 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 7 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 8 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 9 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 -0.03 0.11 0.00 10 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 11 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 12 1 -0.04 0.17 0.00 0.11 0.07 0.00 0.03 0.11 0.00 13 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 14 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 15 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 16 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 34 35 36 A A A Frequencies -- 1766.0937 2726.8636 2726.9324 Red. masses -- 9.7968 1.0956 1.0941 Frc consts -- 18.0038 4.7999 4.7937 IR Inten -- 0.0329 42.6928 37.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 8 6 0.19 -0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 9 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 10 1 -0.03 -0.19 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 11 1 0.03 -0.19 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 12 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 13 1 -0.10 0.05 0.00 -0.49 0.17 0.00 0.49 -0.18 0.00 14 1 0.02 -0.13 0.00 0.04 0.46 0.00 -0.04 -0.47 0.00 15 1 -0.02 -0.13 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 16 1 0.10 0.05 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9744 2748.5870 2755.6137 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.7867 39.0622 98.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 5 6 -0.03 0.01 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.40 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 12 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 14 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 0.05 0.02 0.00 40 41 42 A A A Frequencies -- 2764.4389 2782.0030 2788.7643 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8081 4.8324 IR Inten -- 190.4096 238.4721 115.5900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 8 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 11 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 12 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 14 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82070 766.100731326.92131 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 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 325766.9 (Joules/Mol) 77.86016 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.65 279.71 484.97 555.71 591.21 (Kelvin) 603.97 681.25 797.01 829.19 855.89 1018.29 1158.89 1176.34 1203.65 1288.84 1368.84 1372.71 1379.67 1415.41 1480.86 1491.78 1581.47 1674.14 1718.69 1824.43 1891.89 1913.68 1948.99 1982.79 2035.63 2468.59 2516.13 2516.16 2541.01 3923.34 3923.44 3949.40 3954.60 3964.71 3977.41 4002.68 4012.40 Zero-point correction= 0.124078 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090387 Sum of electronic and zero-point Energies= 0.211369 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.177677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.507 87.921 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 20.249 Vibration 1 0.593 1.987 9.868 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 1.447 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 0.266174D-41 -41.574834 -95.729594 Total V=0 0.314045D+16 15.496992 35.683143 Vib (Bot) 0.236018D-54 -54.627056 -125.783444 Vib (Bot) 1 0.527588D+02 1.722295 3.965730 Vib (Bot) 2 0.102781D+01 0.011913 0.027431 Vib (Bot) 3 0.551892D+00 -0.258146 -0.594403 Vib (Bot) 4 0.466070D+00 -0.331549 -0.763420 Vib (Bot) 5 0.430263D+00 -0.366266 -0.843359 Vib (Bot) 6 0.418357D+00 -0.378453 -0.871419 Vib (Bot) 7 0.355181D+00 -0.449550 -1.035127 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265061 Vib (Bot) 9 0.265380D+00 -0.576131 -1.326591 Vib (Bot) 10 0.252333D+00 -0.598026 -1.377005 Vib (V=0) 0.278465D+03 2.444771 5.629293 Vib (V=0) 1 0.532611D+02 1.726411 3.975207 Vib (V=0) 2 0.164298D+01 0.215631 0.496509 Vib (V=0) 3 0.124470D+01 0.095066 0.218898 Vib (V=0) 4 0.118354D+01 0.073181 0.168506 Vib (V=0) 5 0.115964D+01 0.064324 0.148110 Vib (V=0) 6 0.115194D+01 0.061429 0.141446 Vib (V=0) 7 0.111331D+01 0.046618 0.107341 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106606D+01 0.027783 0.063972 Vib (V=0) 10 0.106006D+01 0.025332 0.058330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431824 12.507237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072545 -0.000064882 0.000000894 2 6 0.000072579 0.000064892 0.000000937 3 6 -0.000014210 0.000001996 0.000030281 4 6 -0.000006367 -0.000026922 -0.000016282 5 6 -0.000006362 0.000026926 -0.000016231 6 6 -0.000014228 -0.000001988 0.000030264 7 6 -0.000087667 0.000064226 -0.000043263 8 6 -0.000087735 -0.000064223 -0.000043299 9 1 -0.000011663 0.000003280 0.000009239 10 1 0.000006537 -0.000003345 -0.000005430 11 1 0.000006530 0.000003341 -0.000005445 12 1 -0.000011672 -0.000003297 0.000009228 13 1 0.000005408 -0.000032593 -0.000002390 14 1 0.000035437 -0.000006033 0.000026942 15 1 0.000035450 0.000006025 0.000026944 16 1 0.000005419 0.000032599 -0.000002390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087735 RMS 0.000034611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054497 RMS 0.000017009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04434 0.04445 0.08569 0.08590 Eigenvalues --- 0.10410 0.10588 0.10771 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14736 0.15350 0.16554 Eigenvalues --- 0.18512 0.26235 0.26378 0.26900 0.26945 Eigenvalues --- 0.27529 0.27964 0.28032 0.28088 0.37881 Eigenvalues --- 0.38724 0.39903 0.42610 0.66340 0.71788 Eigenvalues --- 0.75038 0.76620 Angle between quadratic step and forces= 58.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064023 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00016 -0.00016 2.81089 R2 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R3 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R4 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R8 2.75551 0.00002 0.00000 0.00006 0.00006 2.75557 R9 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R10 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R11 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 R14 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 R15 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 R16 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 A1 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A2 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A3 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A5 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A6 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A7 2.13221 0.00000 0.00000 -0.00001 -0.00001 2.13219 A8 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A9 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A10 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13221 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.15887 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A20 2.15384 -0.00004 0.00000 -0.00041 -0.00041 2.15342 A21 1.97048 0.00005 0.00000 0.00062 0.00062 1.97110 A22 2.15384 -0.00004 0.00000 -0.00041 -0.00041 2.15342 A23 2.15887 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A24 1.97047 0.00005 0.00000 0.00062 0.00062 1.97110 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14127 -0.00001 0.00000 -0.00033 -0.00033 3.14158 D3 3.14125 0.00001 0.00000 0.00034 0.00034 3.14158 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -0.00124 0.00002 0.00000 0.00125 0.00125 0.00001 D6 3.14054 0.00001 0.00000 0.00106 0.00106 -3.14159 D7 3.14068 0.00000 0.00000 0.00092 0.00092 -3.14159 D8 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00001 D9 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D10 -3.14136 -0.00001 0.00000 -0.00024 -0.00024 -3.14159 D11 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D12 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D13 0.00126 -0.00002 0.00000 -0.00125 -0.00125 0.00001 D14 -3.14053 -0.00001 0.00000 -0.00106 -0.00106 -3.14159 D15 -3.14066 0.00000 0.00000 -0.00093 -0.00093 -3.14159 D16 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00001 D17 3.14136 0.00001 0.00000 0.00024 0.00024 3.14159 D18 -0.00047 0.00001 0.00000 0.00047 0.00047 0.00000 D19 0.00010 -0.00001 0.00000 -0.00011 -0.00011 0.00000 D20 3.14147 0.00000 0.00000 0.00013 0.00013 3.14159 D21 -0.00129 0.00002 0.00000 0.00129 0.00129 0.00000 D22 3.14073 0.00001 0.00000 0.00086 0.00086 3.14159 D23 3.14050 0.00001 0.00000 0.00109 0.00109 -3.14159 D24 -0.00066 0.00001 0.00000 0.00066 0.00066 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14119 0.00000 0.00000 -0.00041 -0.00041 3.14159 D27 3.14118 0.00000 0.00000 0.00041 0.00041 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00129 -0.00002 0.00000 -0.00129 -0.00129 0.00000 D30 -3.14050 -0.00001 0.00000 -0.00109 -0.00109 -3.14159 D31 -3.14073 -0.00001 0.00000 -0.00086 -0.00086 3.14159 D32 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-1.614373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8|HA3915|23-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.9422512956,0.7437825414,-1.0119709961|C,0.9422 320081,-0.7437565975,-1.0119733399|C,1.9676041082,-1.4162304266,-0.195 0536873|C,2.8726336902,-0.7290904111,0.5278069437|C,2.8726467541,0.729 0614149,0.5278165188|C,1.9676317995,1.4162272272,-0.1950378895|C,0.058 6643177,1.4704573508,-1.7164304387|C,0.0586171124,-1.4704064994,-1.716 4233819|H,1.9561150766,-2.5061568413,-0.2055286236|H,3.6286804836,-1.2 286752752,1.13116619|H,3.6287005642,1.228624762,1.1311848543|H,1.95616 25105,2.5061540163,-0.2054984989|H,-0.7156220025,1.0387468863,-2.33320 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 15:37:06 2018.