Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7324. 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 15-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX1 PRODUCT OPTIMISATION PM6 with key word.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14551 -0.26316 0. C -0.39954 0.94362 -0.48811 C 0.93811 0.94343 -0.48808 C 1.68372 -0.26356 0.00004 C 1.03931 -1.57221 -0.49381 C -0.50145 -1.57202 -0.49373 H -1.15465 -0.25015 1.11077 H -2.20538 -0.22968 -0.31418 H -0.99482 1.78511 -0.82464 H 1.53364 1.78476 -0.82459 H 1.69278 -0.25061 1.1108 H 2.74361 -0.23038 -0.31407 H -0.87328 -2.4106 0.12368 H -0.85634 -1.77204 -1.52371 H 1.411 -2.41097 0.12344 H 1.39405 -1.77216 -1.52386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.1109 estimate D2E/DX2 ! ! R4 R(1,8) 1.106 estimate D2E/DX2 ! ! R5 R(2,3) 1.3377 estimate D2E/DX2 ! ! R6 R(2,9) 1.0843 estimate D2E/DX2 ! ! R7 R(3,4) 1.5003 estimate D2E/DX2 ! ! R8 R(3,10) 1.0843 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,11) 1.1109 estimate D2E/DX2 ! ! R11 R(4,12) 1.106 estimate D2E/DX2 ! ! R12 R(5,6) 1.5408 estimate D2E/DX2 ! ! R13 R(5,15) 1.1057 estimate D2E/DX2 ! ! R14 R(5,16) 1.1076 estimate D2E/DX2 ! ! R15 R(6,13) 1.1057 estimate D2E/DX2 ! ! R16 R(6,14) 1.1076 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.7997 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.6609 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.0824 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.5091 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.5986 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.0108 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.807 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.8866 estimate D2E/DX2 ! ! A9 A(3,2,9) 123.306 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8066 estimate D2E/DX2 ! ! A11 A(2,3,10) 123.3061 estimate D2E/DX2 ! ! A12 A(4,3,10) 116.8869 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.7979 estimate D2E/DX2 ! ! A14 A(3,4,11) 108.6616 estimate D2E/DX2 ! ! A15 A(3,4,12) 111.0827 estimate D2E/DX2 ! ! A16 A(5,4,11) 109.5095 estimate D2E/DX2 ! ! A17 A(5,4,12) 109.5989 estimate D2E/DX2 ! ! A18 A(11,4,12) 106.011 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.7286 estimate D2E/DX2 ! ! A20 A(4,5,15) 108.9601 estimate D2E/DX2 ! ! A21 A(4,5,16) 108.5179 estimate D2E/DX2 ! ! A22 A(6,5,15) 109.6462 estimate D2E/DX2 ! ! A23 A(6,5,16) 108.6836 estimate D2E/DX2 ! ! A24 A(15,5,16) 105.9344 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.7292 estimate D2E/DX2 ! ! A26 A(1,6,13) 108.9597 estimate D2E/DX2 ! ! A27 A(1,6,14) 108.518 estimate D2E/DX2 ! ! A28 A(5,6,13) 109.6461 estimate D2E/DX2 ! ! A29 A(5,6,14) 108.6834 estimate D2E/DX2 ! ! A30 A(13,6,14) 105.9342 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -41.5514 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 138.6567 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 79.4269 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -100.3651 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -164.3285 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 15.8796 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 39.315 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 162.6554 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -82.4342 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -81.1696 estimate D2E/DX2 ! ! D11 D(7,1,6,13) 42.1708 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 157.0811 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 162.9329 estimate D2E/DX2 ! ! D14 D(8,1,6,13) -73.7268 estimate D2E/DX2 ! ! D15 D(8,1,6,14) 41.1836 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.001 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -179.7779 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 179.779 estimate D2E/DX2 ! ! D19 D(9,2,3,10) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 41.5536 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -79.4246 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 164.33 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -138.6536 estimate D2E/DX2 ! ! D24 D(10,3,4,11) 100.3683 estimate D2E/DX2 ! ! D25 D(10,3,4,12) -15.8771 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -39.3268 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -162.6671 estimate D2E/DX2 ! ! D28 D(3,4,5,16) 82.4223 estimate D2E/DX2 ! ! D29 D(11,4,5,6) 81.1578 estimate D2E/DX2 ! ! D30 D(11,4,5,15) -42.1825 estimate D2E/DX2 ! ! D31 D(11,4,5,16) -157.0931 estimate D2E/DX2 ! ! D32 D(12,4,5,6) -162.9439 estimate D2E/DX2 ! ! D33 D(12,4,5,15) 73.7157 estimate D2E/DX2 ! ! D34 D(12,4,5,16) -41.1949 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 0.008 estimate D2E/DX2 ! ! D36 D(4,5,6,13) -122.9643 estimate D2E/DX2 ! ! D37 D(4,5,6,14) 121.6672 estimate D2E/DX2 ! ! D38 D(15,5,6,1) 122.9805 estimate D2E/DX2 ! ! D39 D(15,5,6,13) 0.0082 estimate D2E/DX2 ! ! D40 D(15,5,6,14) -115.3603 estimate D2E/DX2 ! ! D41 D(16,5,6,1) -121.6507 estimate D2E/DX2 ! ! D42 D(16,5,6,13) 115.377 estimate D2E/DX2 ! ! D43 D(16,5,6,14) 0.0085 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 -0.263158 0.000000 2 6 0 -0.399543 0.943616 -0.488108 3 6 0 0.938113 0.943430 -0.488080 4 6 0 1.683716 -0.263565 0.000039 5 6 0 1.039306 -1.572207 -0.493810 6 6 0 -0.501453 -1.572020 -0.493730 7 1 0 -1.154646 -0.250148 1.110766 8 1 0 -2.205377 -0.229683 -0.314184 9 1 0 -0.994824 1.785110 -0.824642 10 1 0 1.533643 1.784757 -0.824588 11 1 0 1.692776 -0.250611 1.110804 12 1 0 2.743612 -0.230378 -0.314072 13 1 0 -0.873285 -2.410602 0.123682 14 1 0 -0.856343 -1.772036 -1.523711 15 1 0 1.411000 -2.410966 0.123443 16 1 0 1.394045 -1.772156 -1.523856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.456739 1.337656 0.000000 4 C 2.829227 2.456734 1.500340 0.000000 5 C 2.594395 2.898221 2.517678 1.540031 0.000000 6 C 1.540032 2.517706 2.898253 2.594384 1.540759 7 H 1.110880 2.133460 2.891466 3.047982 3.022570 8 H 1.105960 2.160536 3.359756 3.901913 3.516049 9 H 2.213175 1.084309 2.134934 3.471562 3.939380 10 H 3.471566 2.134934 1.084308 2.213177 3.409251 11 H 3.047936 2.891452 2.133467 1.110877 2.179088 12 H 3.901922 3.359758 2.160539 1.105960 2.176573 13 H 2.168161 3.442310 3.860692 3.341154 2.177661 14 H 2.163799 2.942092 3.415605 3.324033 2.166590 15 H 3.341267 3.860736 3.442318 2.168164 1.105746 16 H 3.323937 3.415428 2.941957 2.163796 1.107616 6 7 8 9 10 6 C 0.000000 7 H 2.179086 0.000000 8 H 2.176571 1.770575 0.000000 9 H 3.409287 2.813116 2.405285 0.000000 10 H 3.939421 3.887587 4.277704 2.528467 0.000000 11 H 3.022465 2.847422 4.150497 3.887583 2.813146 12 H 3.516067 4.150538 4.948989 4.277707 2.405290 13 H 1.105747 2.391874 2.592798 4.303265 4.928849 14 H 1.107616 3.057057 2.379433 3.627832 4.341841 15 H 2.177661 3.496638 4.245903 4.928885 4.303242 16 H 2.166593 3.969076 4.098581 4.341628 3.627684 11 12 13 14 15 11 H 0.000000 12 H 1.770575 0.000000 13 H 3.496375 4.245815 0.000000 14 H 3.969057 4.098733 1.766906 0.000000 15 H 2.391948 2.592728 2.284285 2.874403 0.000000 16 H 3.057086 2.379493 2.874505 2.250388 1.766907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414606 0.094673 0.318228 2 6 0 -0.668636 1.301446 -0.169880 3 6 0 0.669020 1.301258 -0.169852 4 6 0 1.414621 0.094262 0.318267 5 6 0 0.770209 -1.214379 -0.175582 6 6 0 -0.770550 -1.214190 -0.175502 7 1 0 -1.423741 0.107683 1.428994 8 1 0 -2.474472 0.128150 0.004044 9 1 0 -1.263916 2.142941 -0.506414 10 1 0 1.264551 2.142584 -0.506360 11 1 0 1.423681 0.107216 1.429032 12 1 0 2.474517 0.127447 0.004156 13 1 0 -1.142383 -2.052771 0.441910 14 1 0 -1.125440 -1.414205 -1.205483 15 1 0 1.141902 -2.053139 0.441671 16 1 0 1.124948 -1.414329 -1.205628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008571 2.5802377 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.673217615558 0.178906409866 0.601363932140 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 -1.263538958951 2.459376652218 -0.321026511131 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 1.264264540528 2.459021358147 -0.320973598799 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 2.673246581044 0.178129243493 0.601437631459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.455484441274 -2.294843909448 -0.331801729540 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 -1.456128104969 -2.294486147918 -0.331650551450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.690480226774 0.203491772840 2.700407469861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.676073997891 0.242168006991 0.007642216805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.388454627401 4.049571547981 -0.956983605535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.389655537629 4.048897282342 -0.956881560324 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 29 - 29 2.690367536656 0.202608730047 2.700479279454 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 30 - 30 4.676159844785 0.240840569754 0.007853866132 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 31 - 31 -2.158791137788 -3.879175410194 0.835089039708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.126773581221 -2.672460600616 -2.278032563525 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 33 - 33 2.157881920630 -3.879869768236 0.834637395162 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 34 - 34 2.125843431165 -2.672693769060 -2.278306573815 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656885222 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023362241E-02 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 0.9999 ********************************************************************** 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) Virtual (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35646 0.46431 0.01537 0.36646 -0.07363 2 1PX 0.09267 -0.02195 0.02420 -0.11416 0.00734 3 1PY -0.00583 -0.00881 0.18617 0.01413 -0.27944 4 1PZ -0.03727 -0.02467 -0.00130 0.08373 -0.01299 5 2 C 1S 0.35188 0.19877 0.43326 -0.20259 -0.28110 6 1PX 0.07193 -0.15577 0.13511 -0.20385 0.20605 7 1PY -0.09513 -0.07840 0.05038 -0.16641 -0.01372 8 1PZ 0.02966 0.02936 0.00072 0.09573 -0.01262 9 3 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 10 1PX -0.07195 -0.15573 -0.13512 0.20380 0.20604 11 1PY -0.09512 0.07844 0.05043 -0.16647 0.01367 12 1PZ 0.02966 -0.02936 0.00071 0.09574 0.01262 13 4 C 1S 0.35647 -0.46430 0.01531 0.36647 0.07362 14 1PX -0.09267 -0.02195 -0.02415 0.11416 0.00741 15 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 16 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 17 5 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 18 1PX -0.04846 -0.14710 0.07131 0.14551 -0.18697 19 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 20 1PZ 0.02014 -0.02738 0.00587 0.09191 0.00555 21 6 C 1S 0.35636 0.24379 -0.38379 -0.19727 0.34952 22 1PX 0.04848 -0.14707 -0.07131 -0.14547 -0.18698 23 1PY 0.07673 0.07747 0.06884 0.15986 -0.06295 24 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00552 25 7 H 1S 0.14654 0.19401 0.00662 0.21340 -0.04099 26 8 H 1S 0.12784 0.22542 -0.00165 0.21368 -0.04002 27 9 H 1S 0.10934 0.10020 0.18335 -0.11820 -0.20147 28 10 H 1S 0.10934 -0.10023 0.18333 -0.11820 0.20148 29 11 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 30 12 H 1S 0.12784 -0.22542 -0.00168 0.21369 0.04001 31 13 H 1S 0.13565 0.11430 -0.18866 -0.10174 0.22130 32 14 H 1S 0.14209 0.11449 -0.17205 -0.12809 0.20122 33 15 H 1S 0.13565 -0.11427 -0.18867 -0.10175 -0.22130 34 16 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S 0.21255 0.02338 -0.01943 -0.01640 0.03688 2 1PX -0.12831 -0.33686 -0.01084 0.03946 -0.25713 3 1PY -0.06614 0.00967 -0.06070 0.39728 -0.00598 4 1PZ 0.22480 -0.06070 0.30980 0.14623 -0.37335 5 2 C 1S -0.26386 0.02199 0.01144 0.01728 -0.08312 6 1PX 0.17541 -0.23102 0.07578 -0.28008 0.03442 7 1PY -0.11922 0.29530 0.19250 -0.08327 -0.07499 8 1PZ 0.07904 -0.13943 0.07343 0.21880 -0.04504 9 3 C 1S 0.26386 0.02193 0.01151 0.01731 0.08312 10 1PX 0.17552 0.23107 -0.07568 0.28006 0.03427 11 1PY 0.11919 0.29520 0.19256 -0.08332 0.07501 12 1PZ -0.07908 -0.13940 0.07340 0.21881 0.04503 13 4 C 1S -0.21254 0.02343 -0.01948 -0.01641 -0.03687 14 1PX -0.12820 0.33690 0.01079 -0.03939 -0.25709 15 1PY 0.06620 0.00956 -0.06073 0.39729 0.00594 16 1PZ -0.22490 -0.06063 0.30971 0.14633 0.37337 17 5 C 1S 0.18457 -0.00173 0.00429 -0.00725 0.05838 18 1PX 0.07747 0.16892 -0.01286 -0.28531 0.00065 19 1PY -0.10950 -0.16955 -0.20872 -0.24020 -0.13720 20 1PZ -0.11189 -0.10106 0.38361 -0.16276 0.22343 21 6 C 1S -0.18457 -0.00169 0.00423 -0.00726 -0.05839 22 1PX 0.07744 -0.16899 0.01287 0.28523 0.00060 23 1PY 0.10952 -0.16953 -0.20867 -0.24025 0.13719 24 1PZ 0.11173 -0.10108 0.38366 -0.16282 -0.22345 25 7 H 1S 0.24220 -0.02479 0.20196 0.10217 -0.25020 26 8 H 1S 0.13705 0.23882 -0.06264 -0.05716 0.28496 27 9 H 1S -0.27117 0.27296 0.06105 0.02865 -0.09397 28 10 H 1S 0.27122 0.27290 0.06112 0.02868 0.09392 29 11 H 1S -0.24226 -0.02474 0.20187 0.10223 0.25023 30 12 H 1S -0.13698 0.23885 -0.06266 -0.05721 -0.28493 31 13 H 1S -0.11734 0.08625 0.25481 -0.00695 -0.20355 32 14 H 1S -0.18231 0.12098 -0.21743 0.07190 0.10557 33 15 H 1S 0.11730 0.08625 0.25483 -0.00689 0.20354 34 16 H 1S 0.18240 0.12091 -0.21738 0.07187 -0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 2 1PX 0.13165 0.43203 0.00077 -0.02639 0.32954 3 1PY -0.06227 0.00533 -0.17510 0.34462 -0.03012 4 1PZ -0.11138 -0.13575 0.31439 0.17280 0.03557 5 2 C 1S -0.02871 0.03643 -0.06265 -0.01258 0.01288 6 1PX -0.34772 0.00346 0.09862 0.00113 -0.26340 7 1PY 0.10843 -0.27830 0.28676 -0.15490 0.01530 8 1PZ -0.15630 0.08456 0.05329 0.12724 0.08856 9 3 C 1S -0.02869 -0.03643 -0.06266 0.01257 0.01289 10 1PX 0.34777 0.00352 -0.09855 0.00098 0.26340 11 1PY 0.10834 0.27834 0.28673 0.15491 0.01536 12 1PZ -0.15628 -0.08457 0.05330 -0.12729 0.08848 13 4 C 1S 0.01328 -0.09728 0.00590 0.02358 -0.00278 14 1PX -0.13174 0.43202 -0.00085 -0.02626 -0.32957 15 1PY -0.06224 -0.00551 -0.17507 -0.34462 -0.03027 16 1PZ -0.11131 0.13579 0.31435 -0.17282 0.03546 17 5 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 18 1PX -0.29981 0.00478 -0.10521 0.02817 0.44149 19 1PY 0.24703 -0.27680 0.20713 0.24332 0.03269 20 1PZ 0.19559 0.04921 -0.25166 0.34974 -0.02798 21 6 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 22 1PX 0.29989 0.00489 0.10523 0.02842 -0.44146 23 1PY 0.24697 0.27684 0.20707 -0.24335 0.03265 24 1PZ 0.19553 -0.04925 -0.25162 -0.34973 -0.02822 25 7 H 1S -0.07752 -0.05464 0.24650 0.13166 0.02978 26 8 H 1S -0.06469 -0.24174 -0.06887 -0.02349 -0.27713 27 9 H 1S 0.23083 -0.17449 0.07924 -0.14817 0.12152 28 10 H 1S 0.23085 0.17450 0.07919 0.14809 0.12163 29 11 H 1S -0.07747 0.05465 0.24648 -0.13166 0.02972 30 12 H 1S -0.06477 0.24175 -0.06886 0.02368 -0.27712 31 13 H 1S -0.09556 -0.16306 -0.24674 -0.01683 0.08095 32 14 H 1S -0.20169 0.01624 0.14493 0.29549 0.12452 33 15 H 1S -0.09556 0.16303 -0.24677 0.01671 0.08099 34 16 H 1S -0.20168 -0.01626 0.14499 -0.29555 0.12429 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08411 2 1PX -0.00998 -0.04317 0.01588 -0.05862 0.19138 3 1PY 0.24046 -0.04443 -0.01455 0.47983 -0.04930 4 1PZ -0.20880 -0.18217 0.00403 0.04521 -0.08196 5 2 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 6 1PX -0.02391 0.01126 0.00154 0.07916 0.13544 7 1PY -0.25937 0.22783 -0.25100 0.19627 0.09413 8 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 9 3 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05217 10 1PX -0.02384 -0.01122 0.00159 -0.07909 0.13540 11 1PY 0.25937 0.22783 0.25099 0.19629 -0.09414 12 1PZ -0.08385 0.59320 0.64115 -0.10658 -0.01804 13 4 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08407 14 1PX -0.01004 0.04316 0.01589 0.05876 0.19134 15 1PY -0.24045 -0.04444 0.01454 0.47982 0.04921 16 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08192 17 5 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 18 1PX 0.01352 0.00331 0.05053 0.10696 0.59158 19 1PY 0.24076 0.10045 0.07813 0.34716 0.08190 20 1PZ -0.27834 0.05949 0.03008 0.12199 0.02989 21 6 C 1S -0.00985 0.05004 -0.03814 0.11922 0.14088 22 1PX 0.01345 -0.00328 0.05050 -0.10680 0.59158 23 1PY -0.24076 0.10044 -0.07814 0.34720 -0.08212 24 1PZ 0.27835 0.05949 -0.03008 0.12196 -0.02996 25 7 H 1S -0.16773 -0.18436 0.11202 -0.00162 0.01461 26 8 H 1S 0.07314 0.08339 -0.03464 -0.01504 0.15981 27 9 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 28 10 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 29 11 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 30 12 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 31 13 H 1S 0.28519 -0.01135 0.01892 0.11493 0.07038 32 14 H 1S -0.19558 -0.04041 0.00772 0.07915 0.05658 33 15 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 34 16 H 1S 0.19562 -0.04040 -0.00771 0.07913 -0.05659 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24774 0.01602 0.17358 0.05479 -0.03045 2 1PX 0.31418 -0.02039 0.25496 0.20017 0.20702 3 1PY 0.08668 -0.48036 -0.00035 0.04199 -0.00591 4 1PZ -0.27826 0.00227 -0.22547 0.12368 0.31971 5 2 C 1S -0.17019 0.15860 -0.07399 -0.05218 0.11731 6 1PX 0.12879 -0.20210 0.29187 0.03368 0.18292 7 1PY 0.31407 -0.19910 0.14503 0.05136 -0.10000 8 1PZ -0.09558 0.13981 0.00372 -0.03647 -0.03566 9 3 C 1S -0.17019 -0.15861 0.07398 -0.05219 -0.11732 10 1PX -0.12872 -0.20204 0.29181 -0.03367 0.18294 11 1PY 0.31413 0.19917 -0.14509 0.05139 0.09992 12 1PZ -0.09557 -0.13981 -0.00372 -0.03645 0.03568 13 4 C 1S 0.24776 -0.01601 -0.17357 0.05481 0.03043 14 1PX -0.31418 -0.02027 0.25492 -0.20015 0.20703 15 1PY 0.08676 0.48037 0.00029 0.04202 0.00586 16 1PZ -0.27829 -0.00225 0.22549 0.12357 -0.31966 17 5 C 1S -0.09817 0.15221 0.24523 -0.02920 0.03626 18 1PX -0.05669 0.06127 -0.24279 -0.00050 -0.10910 19 1PY -0.18628 0.31366 0.23914 -0.16202 0.06187 20 1PZ -0.13519 0.10173 0.15194 0.33698 -0.16189 21 6 C 1S -0.09819 -0.15221 -0.24524 -0.02917 -0.03627 22 1PX 0.05655 0.06119 -0.24286 0.00050 -0.10909 23 1PY -0.18629 -0.31371 -0.23911 -0.16194 -0.06176 24 1PZ -0.13517 -0.10168 -0.15183 0.33709 0.16178 25 7 H 1S 0.12122 -0.01619 0.11439 -0.18846 -0.31383 26 8 H 1S 0.03524 -0.02094 0.04014 0.19863 0.32311 27 9 H 1S -0.08694 -0.05462 0.13785 0.00770 0.06896 28 10 H 1S -0.08693 0.05463 -0.13785 0.00771 -0.06892 29 11 H 1S 0.12122 0.01618 -0.11441 -0.18837 0.31382 30 12 H 1S 0.03527 0.02094 -0.04013 0.19857 -0.32307 31 13 H 1S 0.04914 -0.06290 0.02734 -0.31440 -0.15296 32 14 H 1S -0.09944 -0.00929 -0.09236 0.34289 0.14560 33 15 H 1S 0.04914 0.06288 -0.02739 -0.31434 0.15308 34 16 H 1S -0.09944 0.00930 0.09242 0.34283 -0.14572 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05935 -0.23093 -0.20998 0.09321 0.27066 2 1PX 0.24828 0.01786 0.00725 0.01984 -0.14892 3 1PY 0.01098 -0.05742 0.02108 -0.02093 0.12625 4 1PZ 0.23832 0.02002 -0.26825 0.20144 0.03086 5 2 C 1S -0.13048 0.39310 -0.16092 -0.20929 -0.24359 6 1PX 0.08653 0.20465 0.12626 -0.08569 0.22245 7 1PY -0.09331 0.00930 -0.14966 -0.15612 -0.10062 8 1PZ 0.01977 -0.00650 0.08259 0.03374 0.03355 9 3 C 1S -0.13044 -0.39309 -0.16171 0.20867 -0.24361 10 1PX -0.08660 0.20465 -0.12597 -0.08613 -0.22247 11 1PY -0.09331 -0.00935 -0.15014 0.15560 -0.10059 12 1PZ 0.01976 0.00650 0.08269 -0.03344 0.03355 13 4 C 1S -0.05937 0.23095 -0.20960 -0.09392 0.27067 14 1PX -0.24833 0.01785 -0.00731 0.01982 0.14895 15 1PY 0.01104 0.05743 0.02104 0.02105 0.12619 16 1PZ 0.23840 -0.01996 -0.26755 -0.20235 0.03089 17 5 C 1S -0.08496 -0.01244 -0.12967 0.06844 0.09918 18 1PX -0.02650 -0.01264 -0.06038 0.00890 0.04590 19 1PY 0.12489 -0.17356 0.07178 -0.15204 -0.06953 20 1PZ -0.17995 0.21390 0.14164 0.31301 -0.00800 21 6 C 1S -0.08496 0.01246 -0.12946 -0.06887 0.09924 22 1PX 0.02655 -0.01263 0.06037 0.00910 -0.04593 23 1PY 0.12484 0.17352 0.07129 0.15225 -0.06956 24 1PZ -0.17998 -0.21392 0.14273 -0.31254 -0.00795 25 7 H 1S -0.21064 0.13312 0.35642 -0.24197 -0.18345 26 8 H 1S 0.34541 0.18185 0.05345 0.00979 -0.27929 27 9 H 1S 0.22088 -0.20356 0.29508 0.22775 0.35011 28 10 H 1S 0.22089 0.20354 0.29587 -0.22664 0.35015 29 11 H 1S -0.21073 -0.13318 0.35554 0.24319 -0.18347 30 12 H 1S 0.34550 -0.18182 0.05346 -0.00960 -0.27929 31 13 H 1S 0.26099 0.21137 0.06071 0.31476 -0.10110 32 14 H 1S -0.08797 -0.18174 0.21505 -0.19415 -0.07928 33 15 H 1S 0.26099 -0.21138 0.06179 -0.31456 -0.10102 34 16 H 1S -0.08797 0.18171 0.21434 0.19488 -0.07926 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05626 -0.21845 0.07615 -0.33554 2 1PX -0.25477 0.09327 0.07602 0.11379 3 1PY -0.03703 0.10028 -0.04182 -0.02318 4 1PZ -0.04037 -0.02431 -0.00440 -0.12159 5 2 C 1S 0.15732 -0.03322 0.01341 -0.18141 6 1PX 0.37824 0.02156 -0.12905 -0.11797 7 1PY -0.23059 -0.04795 0.17776 -0.23112 8 1PZ 0.10215 0.00962 -0.05943 0.11381 9 3 C 1S -0.15730 -0.03331 -0.01343 0.18141 10 1PX 0.37832 -0.02132 -0.12912 -0.11790 11 1PY 0.23051 -0.04779 -0.17774 0.23116 12 1PZ -0.10214 0.00955 0.05942 -0.11382 13 4 C 1S -0.05609 -0.21848 -0.07617 0.33557 14 1PX -0.25469 -0.09341 0.07603 0.11380 15 1PY 0.03704 0.10031 0.04183 0.02315 16 1PZ 0.04039 -0.02427 0.00442 0.12161 17 5 C 1S 0.10512 0.34449 0.38813 0.08180 18 1PX 0.07531 0.21055 0.03848 -0.04318 19 1PY -0.08586 -0.10841 -0.14611 -0.10584 20 1PZ -0.10471 -0.04383 -0.09333 -0.09960 21 6 C 1S -0.10531 0.34451 -0.38804 -0.08178 22 1PX 0.07546 -0.21054 0.03847 -0.04315 23 1PY 0.08590 -0.10836 0.14609 0.10585 24 1PZ 0.10472 -0.04373 0.09329 0.09958 25 7 H 1S -0.00145 0.15659 -0.05146 0.29515 26 8 H 1S -0.24342 0.19982 0.00379 0.24022 27 9 H 1S 0.24734 0.06092 -0.19732 0.23397 28 10 H 1S -0.24738 0.06075 0.19735 -0.23398 29 11 H 1S 0.00132 0.15657 0.05146 -0.29518 30 12 H 1S 0.24328 0.19998 -0.00378 -0.24024 31 13 H 1S 0.08589 -0.30000 0.29647 0.04663 32 14 H 1S 0.18626 -0.30676 0.35070 0.12044 33 15 H 1S -0.08573 -0.29997 -0.29654 -0.04665 34 16 H 1S -0.18609 -0.30682 -0.35078 -0.12046 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04106 1.07142 3 1PY -0.00488 -0.00387 0.98622 4 1PZ 0.02502 0.04291 -0.00280 1.11546 5 2 C 1S 0.22992 0.24863 0.37778 -0.16561 1.11047 6 1PX -0.20329 -0.11711 -0.31557 0.13480 -0.04352 7 1PY -0.35821 -0.32220 -0.41250 0.24937 0.04578 8 1PZ 0.13320 0.12545 0.23315 0.05279 -0.01436 9 3 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.32315 10 1PX 0.00741 0.01831 0.02201 -0.00481 -0.50973 11 1PY 0.00461 -0.01266 0.00502 -0.02456 -0.00805 12 1PZ -0.01142 -0.00677 -0.01795 -0.05536 0.00511 13 4 C 1S -0.02937 -0.02117 0.00265 0.01226 -0.00181 14 1PX 0.02117 0.01070 -0.00010 -0.01696 0.01015 15 1PY 0.00265 0.00008 -0.05052 -0.00202 -0.00054 16 1PZ 0.01226 0.01696 -0.00203 -0.01505 -0.00515 17 5 C 1S -0.00054 -0.01077 -0.00219 -0.00861 -0.02028 18 1PX 0.00423 0.02267 -0.02054 -0.00405 0.01353 19 1PY -0.00698 0.00526 0.00908 -0.00309 -0.01405 20 1PZ -0.00334 0.00220 0.00409 -0.00144 -0.00570 21 6 C 1S 0.19918 0.20409 -0.36132 -0.14441 0.00013 22 1PX -0.15634 -0.05074 0.26620 0.10264 -0.00204 23 1PY 0.38539 0.31291 -0.51661 -0.23131 -0.00616 24 1PZ 0.14129 0.11263 -0.23039 -0.01706 0.00737 25 7 H 1S 0.50142 0.02123 0.00083 0.84196 0.00336 26 8 H 1S 0.51151 -0.79751 0.02545 -0.27153 -0.00724 27 9 H 1S -0.01888 -0.01356 -0.02381 0.01790 0.57468 28 10 H 1S 0.04484 0.04397 0.06670 -0.02622 -0.01880 29 11 H 1S 0.00348 0.00802 0.00101 0.00666 0.00113 30 12 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.03708 31 13 H 1S -0.00896 -0.00884 0.00103 0.00196 0.03573 32 14 H 1S 0.00069 0.00157 0.00514 0.00738 0.00027 33 15 H 1S 0.01894 0.01656 -0.03115 -0.01248 0.00628 34 16 H 1S 0.01977 0.01591 -0.03125 -0.00800 0.00354 6 7 8 9 10 6 1PX 1.00387 7 1PY -0.03271 1.02298 8 1PZ 0.01149 -0.00459 1.01883 9 3 C 1S 0.50973 -0.00819 0.00513 1.11047 10 1PX -0.60684 -0.00335 0.00284 0.04353 1.00389 11 1PY 0.00358 0.24337 0.28810 0.04577 0.03271 12 1PZ -0.00282 0.28810 0.86012 -0.01435 -0.01149 13 4 C 1S -0.00741 0.00461 -0.01142 0.22992 0.20318 14 1PX 0.01831 0.01266 0.00677 -0.24851 -0.11692 15 1PY -0.02202 0.00502 -0.01795 0.37786 0.31548 16 1PZ 0.00480 -0.02456 -0.05535 -0.16561 -0.13473 17 5 C 1S -0.00321 0.02851 0.02947 0.00013 0.00307 18 1PX -0.01650 -0.00881 0.03440 0.00203 0.00738 19 1PY -0.01082 0.02868 0.06096 -0.00616 -0.01056 20 1PZ -0.00518 0.01157 0.02084 0.00737 0.00777 21 6 C 1S -0.00307 0.00373 0.00259 -0.02028 0.00322 22 1PX 0.00738 -0.00883 0.00272 -0.01353 -0.01649 23 1PY 0.01056 0.00683 -0.02782 -0.01404 0.01083 24 1PZ -0.00777 -0.00026 -0.00140 -0.00570 0.00518 25 7 H 1S 0.00174 0.01643 0.03730 0.00114 -0.00493 26 8 H 1S -0.00195 0.00106 -0.01395 0.03708 -0.04660 27 9 H 1S -0.43715 0.61875 -0.24778 -0.01880 0.02015 28 10 H 1S -0.02015 0.00331 -0.00429 0.57468 0.43733 29 11 H 1S 0.00493 -0.03779 -0.10152 0.00336 -0.00173 30 12 H 1S 0.04661 0.01251 0.03481 -0.00724 0.00196 31 13 H 1S -0.02683 -0.04314 0.01995 0.00627 -0.00187 32 14 H 1S 0.00009 0.00384 0.01053 0.00354 0.00110 33 15 H 1S 0.00187 -0.00821 -0.01382 0.03573 0.02682 34 16 H 1S -0.00110 -0.00624 -0.00641 0.00026 -0.00009 11 12 13 14 15 11 1PY 1.02296 12 1PZ -0.00459 1.01884 13 4 C 1S -0.35827 0.13320 1.08169 14 1PX 0.32210 -0.12539 0.04106 1.07143 15 1PY -0.41270 0.23320 -0.00489 0.00385 0.98622 16 1PZ 0.24941 0.05279 0.02502 -0.04291 -0.00279 17 5 C 1S 0.00373 0.00259 0.19918 -0.20418 -0.36125 18 1PX 0.00883 -0.00272 0.15645 -0.05089 -0.26632 19 1PY 0.00683 -0.02782 0.38533 -0.31302 -0.51641 20 1PZ -0.00026 -0.00139 0.14133 -0.11272 -0.23041 21 6 C 1S 0.02851 0.02946 -0.00054 0.01077 -0.00219 22 1PX 0.00882 -0.03438 -0.00423 0.02268 0.02054 23 1PY 0.02867 0.06097 -0.00698 -0.00527 0.00907 24 1PZ 0.01157 0.02084 -0.00335 -0.00220 0.00410 25 7 H 1S -0.03779 -0.10153 0.00348 -0.00802 0.00101 26 8 H 1S 0.01253 0.03481 0.01014 -0.00499 -0.00097 27 9 H 1S 0.00330 -0.00429 0.04484 -0.04395 0.06671 28 10 H 1S 0.61863 -0.24776 -0.01888 0.01356 -0.02381 29 11 H 1S 0.01643 0.03729 0.50142 -0.02129 0.00080 30 12 H 1S 0.00106 -0.01395 0.51152 0.79754 0.02523 31 13 H 1S -0.00820 -0.01382 0.01893 -0.01656 -0.03113 32 14 H 1S -0.00624 -0.00641 0.01978 -0.01592 -0.03126 33 15 H 1S -0.04315 0.01995 -0.00896 0.00884 0.00103 34 16 H 1S 0.00384 0.01052 0.00069 -0.00157 0.00514 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S -0.14444 1.08719 18 1PX -0.10273 0.02004 0.99636 19 1PY -0.23132 -0.03534 -0.02849 1.03165 20 1PZ -0.01710 -0.01239 -0.01256 -0.03484 1.12818 21 6 C 1S -0.00862 0.20388 -0.44195 0.03424 0.01654 22 1PX 0.00405 0.44196 -0.74197 0.02797 0.01600 23 1PY -0.00309 0.03413 -0.02776 0.09331 0.01108 24 1PZ -0.00143 0.01649 -0.01591 0.01109 0.06651 25 7 H 1S 0.00666 -0.00612 -0.00554 -0.01069 -0.00308 26 8 H 1S -0.00292 0.03544 -0.05781 0.00792 0.00442 27 9 H 1S -0.02622 0.00835 -0.00372 0.00451 0.00274 28 10 H 1S 0.01790 0.02591 0.01896 0.04537 0.01614 29 11 H 1S 0.84195 0.00244 -0.00126 0.00141 -0.00914 30 12 H 1S -0.27148 -0.01077 0.00513 -0.01094 -0.00138 31 13 H 1S -0.01248 -0.00770 0.00789 -0.00522 -0.00928 32 14 H 1S -0.00801 -0.00658 0.00445 -0.00799 0.00297 33 15 H 1S 0.00196 0.50941 0.26711 -0.62758 0.50080 34 16 H 1S 0.00737 0.50541 0.25527 -0.12640 -0.79928 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX -0.02005 0.99638 23 1PY -0.03534 0.02850 1.03163 24 1PZ -0.01239 0.01256 -0.03483 1.12819 25 7 H 1S 0.00243 0.00126 0.00141 -0.00914 0.85915 26 8 H 1S -0.01077 -0.00513 -0.01094 -0.00138 0.01888 27 9 H 1S 0.02591 -0.01894 0.04538 0.01614 0.02894 28 10 H 1S 0.00834 0.00372 0.00451 0.00274 0.00243 29 11 H 1S -0.00612 0.00553 -0.01069 -0.00308 0.02292 30 12 H 1S 0.03544 0.05781 0.00790 0.00441 -0.00153 31 13 H 1S 0.50941 -0.26721 -0.62744 0.50092 -0.01781 32 14 H 1S 0.50541 -0.25538 -0.12645 -0.79923 0.05904 33 15 H 1S -0.00770 -0.00789 -0.00522 -0.00928 0.00427 34 16 H 1S -0.00658 -0.00445 -0.00798 0.00297 0.00222 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S -0.01609 0.86557 28 10 H 1S -0.01149 -0.01336 0.86557 29 11 H 1S -0.00153 0.00243 0.02895 0.85915 30 12 H 1S 0.00441 -0.01149 -0.01609 0.01888 0.87131 31 13 H 1S 0.00848 -0.00913 0.00729 0.00427 -0.00553 32 14 H 1S -0.01530 0.00305 0.00265 0.00222 -0.00589 33 15 H 1S -0.00553 0.00729 -0.00913 -0.01781 0.00847 34 16 H 1S -0.00589 0.00265 0.00306 0.05904 -0.01529 31 32 33 34 31 13 H 1S 0.87780 32 14 H 1S 0.01494 0.87183 33 15 H 1S -0.02390 0.03841 0.87780 34 16 H 1S 0.03842 -0.02358 0.01494 0.87182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07142 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00387 7 1PY 0.00000 1.02298 8 1PZ 0.00000 0.00000 1.01883 9 3 C 1S 0.00000 0.00000 0.00000 1.11047 10 1PX 0.00000 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0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02296 12 1PZ 0.00000 1.01884 13 4 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07143 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S 0.00000 1.08719 18 1PX 0.00000 0.00000 0.99636 19 1PY 0.00000 0.00000 0.00000 1.03165 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12818 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX 0.00000 0.99638 23 1PY 0.00000 0.00000 1.03163 24 1PZ 0.00000 0.00000 0.00000 1.12819 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S 0.00000 0.86557 28 10 H 1S 0.00000 0.00000 0.86557 29 11 H 1S 0.00000 0.00000 0.00000 0.85915 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87780 32 14 H 1S 0.00000 0.87183 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07142 3 1PY 0.98622 4 1PZ 1.11546 5 2 C 1S 1.11047 6 1PX 1.00387 7 1PY 1.02298 8 1PZ 1.01883 9 3 C 1S 1.11047 10 1PX 1.00389 11 1PY 1.02296 12 1PZ 1.01884 13 4 C 1S 1.08169 14 1PX 1.07143 15 1PY 0.98622 16 1PZ 1.11546 17 5 C 1S 1.08719 18 1PX 0.99636 19 1PY 1.03165 20 1PZ 1.12818 21 6 C 1S 1.08719 22 1PX 0.99638 23 1PY 1.03163 24 1PZ 1.12819 25 7 H 1S 0.85915 26 8 H 1S 0.87131 27 9 H 1S 0.86557 28 10 H 1S 0.86557 29 11 H 1S 0.85915 30 12 H 1S 0.87131 31 13 H 1S 0.87780 32 14 H 1S 0.87183 33 15 H 1S 0.87780 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.859153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865572 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.877796 0.000000 0.000000 0.000000 14 H 0.000000 0.871826 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254794 2 C -0.156157 3 C -0.156159 4 C -0.254794 5 C -0.243391 6 C -0.243392 7 H 0.140847 8 H 0.128690 9 H 0.134428 10 H 0.134428 11 H 0.140848 12 H 0.128690 13 H 0.122204 14 H 0.128174 15 H 0.122203 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 2 C -0.021729 3 C -0.021731 4 C 0.014744 5 C 0.006988 6 C 0.006986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656885222D+02 E-N=-2.509986081007D+02 KE=-2.116451129610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156826 -0.183983 21 V 0.170526 -0.193605 22 V 0.171476 -0.167400 23 V 0.186963 -0.185631 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451129610D+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 0.000094840 -0.000017340 -0.000001401 2 6 0.000061261 -0.000051023 0.000009739 3 6 -0.000061534 -0.000050752 0.000009544 4 6 -0.000094977 -0.000017536 -0.000001995 5 6 -0.000024722 0.000037163 0.000010824 6 6 0.000024725 0.000036948 0.000010704 7 1 0.000004961 0.000018033 0.000015319 8 1 -0.000051294 -0.000000839 -0.000024308 9 1 -0.000016933 0.000024748 -0.000000204 10 1 0.000017128 0.000024933 -0.000000261 11 1 -0.000004952 0.000017959 0.000015952 12 1 0.000051410 -0.000000842 -0.000024291 13 1 0.000004372 -0.000009196 0.000006206 14 1 -0.000003576 -0.000001430 -0.000015950 15 1 -0.000004358 -0.000009462 0.000006256 16 1 0.000003649 -0.000001365 -0.000016135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094977 RMS 0.000030965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068125 RMS 0.000016163 Search for a local minimum. Step number 1 out of a maximum of 99 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 --- 0.00283 0.00700 0.01304 0.01387 0.01881 Eigenvalues --- 0.02783 0.02906 0.03611 0.04412 0.04732 Eigenvalues --- 0.05078 0.05763 0.05794 0.07902 0.08635 Eigenvalues --- 0.08640 0.09292 0.09312 0.10030 0.11808 Eigenvalues --- 0.12528 0.16000 0.16000 0.19604 0.20666 Eigenvalues --- 0.21879 0.27124 0.27206 0.28500 0.30545 Eigenvalues --- 0.31918 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33054 0.33055 0.35479 Eigenvalues --- 0.35479 0.55177 RFO step: Lambda=-9.36220019D-08 EMin= 2.82609877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013845 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R2 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91013 R3 2.09926 0.00002 0.00000 0.00005 0.00005 2.09931 R4 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R5 2.52780 -0.00007 0.00000 -0.00012 -0.00012 2.52768 R6 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R7 2.83523 -0.00004 0.00000 -0.00011 -0.00011 2.83512 R8 2.04905 0.00003 0.00000 0.00008 0.00008 2.04913 R9 2.91024 -0.00003 0.00000 -0.00011 -0.00011 2.91012 R10 2.09925 0.00002 0.00000 0.00005 0.00005 2.09930 R11 2.08996 0.00006 0.00000 0.00017 0.00017 2.09013 R12 2.91161 -0.00005 0.00000 -0.00017 -0.00017 2.91144 R13 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R14 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 R15 2.08956 0.00001 0.00000 0.00003 0.00003 2.08959 R16 2.09309 0.00002 0.00000 0.00005 0.00005 2.09314 A1 1.95127 0.00001 0.00000 -0.00001 -0.00001 1.95126 A2 1.89649 -0.00001 0.00000 -0.00011 -0.00011 1.89638 A3 1.93875 0.00000 0.00000 -0.00003 -0.00003 1.93872 A4 1.91129 0.00001 0.00000 0.00015 0.00015 1.91144 A5 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A6 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A7 2.09103 0.00000 0.00000 -0.00007 -0.00007 2.09096 A8 2.04006 0.00000 0.00000 0.00002 0.00002 2.04008 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.09102 0.00000 0.00000 -0.00007 -0.00007 2.09095 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A12 2.04006 0.00000 0.00000 0.00002 0.00002 2.04009 A13 1.95124 0.00001 0.00000 -0.00001 -0.00001 1.95123 A14 1.89650 -0.00001 0.00000 -0.00011 -0.00011 1.89639 A15 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A16 1.91130 0.00001 0.00000 0.00015 0.00015 1.91145 A17 1.91286 -0.00001 0.00000 -0.00006 -0.00006 1.91280 A18 1.85024 0.00000 0.00000 0.00007 0.00007 1.85031 A19 2.00239 -0.00001 0.00000 -0.00006 -0.00006 2.00233 A20 1.90171 0.00001 0.00000 0.00005 0.00005 1.90176 A21 1.89399 0.00000 0.00000 0.00002 0.00002 1.89402 A22 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A23 1.89689 0.00001 0.00000 0.00002 0.00002 1.89690 A24 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 A25 2.00240 -0.00001 0.00000 -0.00006 -0.00006 2.00234 A26 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A27 1.89400 0.00000 0.00000 0.00002 0.00002 1.89402 A28 1.91369 -0.00001 0.00000 -0.00006 -0.00006 1.91363 A29 1.89688 0.00000 0.00000 0.00002 0.00002 1.89690 A30 1.84890 0.00000 0.00000 0.00004 0.00004 1.84894 D1 -0.72521 -0.00001 0.00000 -0.00020 -0.00020 -0.72541 D2 2.42002 0.00000 0.00000 0.00015 0.00015 2.42017 D3 1.38626 0.00000 0.00000 -0.00010 -0.00010 1.38616 D4 -1.75170 0.00001 0.00000 0.00025 0.00025 -1.75145 D5 -2.86807 0.00000 0.00000 -0.00010 -0.00010 -2.86817 D6 0.27715 0.00000 0.00000 0.00025 0.00025 0.27740 D7 0.68618 0.00001 0.00000 0.00019 0.00019 0.68637 D8 2.83887 0.00000 0.00000 0.00011 0.00011 2.83898 D9 -1.43875 0.00000 0.00000 0.00019 0.00019 -1.43856 D10 -1.41668 0.00001 0.00000 0.00024 0.00024 -1.41644 D11 0.73602 0.00000 0.00000 0.00016 0.00016 0.73618 D12 2.74158 0.00001 0.00000 0.00024 0.00024 2.74183 D13 2.84371 0.00000 0.00000 0.00011 0.00011 2.84382 D14 -1.28678 -0.00001 0.00000 0.00002 0.00002 -1.28675 D15 0.71879 0.00000 0.00000 0.00011 0.00011 0.71890 D16 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D17 -3.13772 0.00001 0.00000 0.00037 0.00037 -3.13735 D18 3.13774 -0.00001 0.00000 -0.00037 -0.00037 3.13737 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72525 0.00001 0.00000 0.00020 0.00020 0.72545 D21 -1.38622 0.00000 0.00000 0.00010 0.00010 -1.38612 D22 2.86810 0.00000 0.00000 0.00010 0.00010 2.86820 D23 -2.41996 0.00000 0.00000 -0.00015 -0.00015 -2.42011 D24 1.75176 -0.00001 0.00000 -0.00025 -0.00025 1.75151 D25 -0.27711 0.00000 0.00000 -0.00025 -0.00025 -0.27736 D26 -0.68638 -0.00001 0.00000 -0.00020 -0.00020 -0.68658 D27 -2.83908 0.00000 0.00000 -0.00012 -0.00012 -2.83919 D28 1.43854 0.00000 0.00000 -0.00020 -0.00020 1.43834 D29 1.41647 -0.00001 0.00000 -0.00025 -0.00025 1.41623 D30 -0.73622 0.00000 0.00000 -0.00016 -0.00016 -0.73639 D31 -2.74179 -0.00001 0.00000 -0.00025 -0.00025 -2.74204 D32 -2.84391 0.00000 0.00000 -0.00011 -0.00011 -2.84402 D33 1.28658 0.00001 0.00000 -0.00003 -0.00003 1.28655 D34 -0.71899 0.00000 0.00000 -0.00011 -0.00011 -0.71910 D35 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D36 -2.14613 0.00000 0.00000 0.00003 0.00003 -2.14610 D37 2.12349 0.00000 0.00000 0.00001 0.00001 2.12350 D38 2.14641 0.00000 0.00000 -0.00002 -0.00002 2.14640 D39 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D40 -2.01342 0.00000 0.00000 -0.00002 -0.00002 -2.01344 D41 -2.12321 0.00000 0.00000 0.00000 0.00000 -2.12320 D42 2.01371 0.00000 0.00000 0.00003 0.00003 2.01374 D43 0.00015 0.00000 0.00000 0.00001 0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-4.681097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,8) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3377 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0843 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.54 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,12) 1.106 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5408 -DE/DX = -0.0001 ! ! R13 R(5,15) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,16) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7997 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6609 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0824 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5091 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.5986 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.0108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.807 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.8866 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.306 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8066 -DE/DX = 0.0 ! ! A11 A(2,3,10) 123.3061 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.8869 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7979 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.6616 -DE/DX = 0.0 ! ! A15 A(3,4,12) 111.0827 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.5095 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.5989 -DE/DX = 0.0 ! ! A18 A(11,4,12) 106.011 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7286 -DE/DX = 0.0 ! ! A20 A(4,5,15) 108.9601 -DE/DX = 0.0 ! ! A21 A(4,5,16) 108.5179 -DE/DX = 0.0 ! ! A22 A(6,5,15) 109.6462 -DE/DX = 0.0 ! ! A23 A(6,5,16) 108.6836 -DE/DX = 0.0 ! ! A24 A(15,5,16) 105.9344 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7292 -DE/DX = 0.0 ! ! A26 A(1,6,13) 108.9597 -DE/DX = 0.0 ! ! A27 A(1,6,14) 108.518 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.6461 -DE/DX = 0.0 ! ! A29 A(5,6,14) 108.6834 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.9342 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -41.5514 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 138.6567 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 79.4269 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -100.3651 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -164.3285 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 15.8796 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.315 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 162.6554 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -82.4342 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -81.1696 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 42.1708 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 157.0811 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 162.9329 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -73.7268 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 41.1836 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -179.7779 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 179.779 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.5536 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -79.4246 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 164.33 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -138.6536 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 100.3683 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) -15.8771 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -39.3268 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -162.6671 -DE/DX = 0.0 ! ! D28 D(3,4,5,16) 82.4223 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 81.1578 -DE/DX = 0.0 ! ! D30 D(11,4,5,15) -42.1825 -DE/DX = 0.0 ! ! D31 D(11,4,5,16) -157.0931 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -162.9439 -DE/DX = 0.0 ! ! D33 D(12,4,5,15) 73.7157 -DE/DX = 0.0 ! ! D34 D(12,4,5,16) -41.1949 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.008 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) -122.9643 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 121.6672 -DE/DX = 0.0 ! ! D38 D(15,5,6,1) 122.9805 -DE/DX = 0.0 ! ! D39 D(15,5,6,13) 0.0082 -DE/DX = 0.0 ! ! D40 D(15,5,6,14) -115.3603 -DE/DX = 0.0 ! ! D41 D(16,5,6,1) -121.6507 -DE/DX = 0.0 ! ! D42 D(16,5,6,13) 115.377 -DE/DX = 0.0 ! ! D43 D(16,5,6,14) 0.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 -0.263158 0.000000 2 6 0 -0.399543 0.943616 -0.488108 3 6 0 0.938113 0.943430 -0.488080 4 6 0 1.683716 -0.263565 0.000039 5 6 0 1.039306 -1.572207 -0.493810 6 6 0 -0.501453 -1.572020 -0.493730 7 1 0 -1.154646 -0.250148 1.110766 8 1 0 -2.205377 -0.229683 -0.314184 9 1 0 -0.994824 1.785110 -0.824642 10 1 0 1.533643 1.784757 -0.824588 11 1 0 1.692776 -0.250611 1.110804 12 1 0 2.743612 -0.230378 -0.314072 13 1 0 -0.873285 -2.410602 0.123682 14 1 0 -0.856343 -1.772036 -1.523711 15 1 0 1.411000 -2.410966 0.123443 16 1 0 1.394045 -1.772156 -1.523856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.456739 1.337656 0.000000 4 C 2.829227 2.456734 1.500340 0.000000 5 C 2.594395 2.898221 2.517678 1.540031 0.000000 6 C 1.540032 2.517706 2.898253 2.594384 1.540759 7 H 1.110880 2.133460 2.891466 3.047982 3.022570 8 H 1.105960 2.160536 3.359756 3.901913 3.516049 9 H 2.213175 1.084309 2.134934 3.471562 3.939380 10 H 3.471566 2.134934 1.084308 2.213177 3.409251 11 H 3.047936 2.891452 2.133467 1.110877 2.179088 12 H 3.901922 3.359758 2.160539 1.105960 2.176573 13 H 2.168161 3.442310 3.860692 3.341154 2.177661 14 H 2.163799 2.942092 3.415605 3.324033 2.166590 15 H 3.341267 3.860736 3.442318 2.168164 1.105746 16 H 3.323937 3.415428 2.941957 2.163796 1.107616 6 7 8 9 10 6 C 0.000000 7 H 2.179086 0.000000 8 H 2.176571 1.770575 0.000000 9 H 3.409287 2.813116 2.405285 0.000000 10 H 3.939421 3.887587 4.277704 2.528467 0.000000 11 H 3.022465 2.847422 4.150497 3.887583 2.813146 12 H 3.516067 4.150538 4.948989 4.277707 2.405290 13 H 1.105747 2.391874 2.592798 4.303265 4.928849 14 H 1.107616 3.057057 2.379433 3.627832 4.341841 15 H 2.177661 3.496638 4.245903 4.928885 4.303242 16 H 2.166593 3.969076 4.098581 4.341628 3.627684 11 12 13 14 15 11 H 0.000000 12 H 1.770575 0.000000 13 H 3.496375 4.245815 0.000000 14 H 3.969057 4.098733 1.766906 0.000000 15 H 2.391948 2.592728 2.284285 2.874403 0.000000 16 H 3.057086 2.379493 2.874505 2.250388 1.766907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414606 0.094673 0.318228 2 6 0 -0.668636 1.301446 -0.169880 3 6 0 0.669020 1.301258 -0.169852 4 6 0 1.414621 0.094262 0.318267 5 6 0 0.770209 -1.214379 -0.175582 6 6 0 -0.770550 -1.214190 -0.175502 7 1 0 -1.423741 0.107683 1.428994 8 1 0 -2.474472 0.128150 0.004044 9 1 0 -1.263916 2.142941 -0.506414 10 1 0 1.264551 2.142584 -0.506360 11 1 0 1.423681 0.107216 1.429032 12 1 0 2.474517 0.127447 0.004156 13 1 0 -1.142383 -2.052771 0.441910 14 1 0 -1.125440 -1.414205 -1.205483 15 1 0 1.141902 -2.053139 0.441671 16 1 0 1.124948 -1.414329 -1.205628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008571 2.5802377 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|YNX14|15-Dec-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.14551083,-0.26315789,0.|C,-0.3995 4283,0.94361611,-0.488108|C,0.93811317,0.94343011,-0.48808|C,1.6837161 7,-0.26356489,0.000039|C,1.03930617,-1.57220689,-0.49381|C,-0.50145283 ,-1.57201989,-0.49373|H,-1.15464583,-0.25014789,1.110766|H,-2.20537683 ,-0.22968289,-0.314184|H,-0.99482383,1.78511011,-0.824642|H,1.53364317 ,1.78475711,-0.824588|H,1.69277617,-0.25061089,1.110804|H,2.74361217,- 0.23037789,-0.314072|H,-0.87328483,-2.41060189,0.123682|H,-0.85634283, -1.77203589,-1.523711|H,1.41100017,-2.41096589,0.123443|H,1.39404517,- 1.77215589,-1.523856||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802 |RMSD=2.098e-009|RMSF=3.097e-005|Dipole=-0.0000383,-0.1840191,0.085927 3|PG=C01 [X(C6H10)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 21:45:40 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX1 PRODUCT OPTIMISATION PM6 with key word.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.14551083,-0.26315789,0. C,0,-0.39954283,0.94361611,-0.488108 C,0,0.93811317,0.94343011,-0.48808 C,0,1.68371617,-0.26356489,0.000039 C,0,1.03930617,-1.57220689,-0.49381 C,0,-0.50145283,-1.57201989,-0.49373 H,0,-1.15464583,-0.25014789,1.110766 H,0,-2.20537683,-0.22968289,-0.314184 H,0,-0.99482383,1.78511011,-0.824642 H,0,1.53364317,1.78475711,-0.824588 H,0,1.69277617,-0.25061089,1.110804 H,0,2.74361217,-0.23037789,-0.314072 H,0,-0.87328483,-2.41060189,0.123682 H,0,-0.85634283,-1.77203589,-1.523711 H,0,1.41100017,-2.41096589,0.123443 H,0,1.39404517,-1.77215589,-1.523856 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1109 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.106 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3377 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.106 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5408 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.1076 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7997 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.6609 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.0824 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.5091 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.5986 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.0108 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.807 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.8866 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 123.306 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8066 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 123.3061 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 116.8869 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.7979 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 108.6616 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 111.0827 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 109.5095 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 109.5989 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 106.011 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.7286 calculate D2E/DX2 analytically ! ! A20 A(4,5,15) 108.9601 calculate D2E/DX2 analytically ! ! A21 A(4,5,16) 108.5179 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 109.6462 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 108.6836 calculate D2E/DX2 analytically ! ! A24 A(15,5,16) 105.9344 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.7292 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 108.9597 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 108.518 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 109.6461 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 108.6834 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 105.9342 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -41.5514 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 138.6567 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 79.4269 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -100.3651 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -164.3285 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 15.8796 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 39.315 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 162.6554 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -82.4342 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -81.1696 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 42.1708 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 157.0811 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 162.9329 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) -73.7268 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) 41.1836 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -179.7779 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) 179.779 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 41.5536 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -79.4246 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) 164.33 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -138.6536 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,11) 100.3683 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,12) -15.8771 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -39.3268 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,15) -162.6671 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,16) 82.4223 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) 81.1578 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,15) -42.1825 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,16) -157.0931 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) -162.9439 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,15) 73.7157 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,16) -41.1949 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 0.008 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) -122.9643 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 121.6672 calculate D2E/DX2 analytically ! ! D38 D(15,5,6,1) 122.9805 calculate D2E/DX2 analytically ! ! D39 D(15,5,6,13) 0.0082 calculate D2E/DX2 analytically ! ! D40 D(15,5,6,14) -115.3603 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,1) -121.6507 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,13) 115.377 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,14) 0.0085 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 -0.263158 0.000000 2 6 0 -0.399543 0.943616 -0.488108 3 6 0 0.938113 0.943430 -0.488080 4 6 0 1.683716 -0.263565 0.000039 5 6 0 1.039306 -1.572207 -0.493810 6 6 0 -0.501453 -1.572020 -0.493730 7 1 0 -1.154646 -0.250148 1.110766 8 1 0 -2.205377 -0.229683 -0.314184 9 1 0 -0.994824 1.785110 -0.824642 10 1 0 1.533643 1.784757 -0.824588 11 1 0 1.692776 -0.250611 1.110804 12 1 0 2.743612 -0.230378 -0.314072 13 1 0 -0.873285 -2.410602 0.123682 14 1 0 -0.856343 -1.772036 -1.523711 15 1 0 1.411000 -2.410966 0.123443 16 1 0 1.394045 -1.772156 -1.523856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.456739 1.337656 0.000000 4 C 2.829227 2.456734 1.500340 0.000000 5 C 2.594395 2.898221 2.517678 1.540031 0.000000 6 C 1.540032 2.517706 2.898253 2.594384 1.540759 7 H 1.110880 2.133460 2.891466 3.047982 3.022570 8 H 1.105960 2.160536 3.359756 3.901913 3.516049 9 H 2.213175 1.084309 2.134934 3.471562 3.939380 10 H 3.471566 2.134934 1.084308 2.213177 3.409251 11 H 3.047936 2.891452 2.133467 1.110877 2.179088 12 H 3.901922 3.359758 2.160539 1.105960 2.176573 13 H 2.168161 3.442310 3.860692 3.341154 2.177661 14 H 2.163799 2.942092 3.415605 3.324033 2.166590 15 H 3.341267 3.860736 3.442318 2.168164 1.105746 16 H 3.323937 3.415428 2.941957 2.163796 1.107616 6 7 8 9 10 6 C 0.000000 7 H 2.179086 0.000000 8 H 2.176571 1.770575 0.000000 9 H 3.409287 2.813116 2.405285 0.000000 10 H 3.939421 3.887587 4.277704 2.528467 0.000000 11 H 3.022465 2.847422 4.150497 3.887583 2.813146 12 H 3.516067 4.150538 4.948989 4.277707 2.405290 13 H 1.105747 2.391874 2.592798 4.303265 4.928849 14 H 1.107616 3.057057 2.379433 3.627832 4.341841 15 H 2.177661 3.496638 4.245903 4.928885 4.303242 16 H 2.166593 3.969076 4.098581 4.341628 3.627684 11 12 13 14 15 11 H 0.000000 12 H 1.770575 0.000000 13 H 3.496375 4.245815 0.000000 14 H 3.969057 4.098733 1.766906 0.000000 15 H 2.391948 2.592728 2.284285 2.874403 0.000000 16 H 3.057086 2.379493 2.874505 2.250388 1.766907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414606 0.094673 0.318228 2 6 0 -0.668636 1.301446 -0.169880 3 6 0 0.669020 1.301258 -0.169852 4 6 0 1.414621 0.094262 0.318267 5 6 0 0.770209 -1.214379 -0.175582 6 6 0 -0.770550 -1.214190 -0.175502 7 1 0 -1.423741 0.107683 1.428994 8 1 0 -2.474472 0.128150 0.004044 9 1 0 -1.263916 2.142941 -0.506414 10 1 0 1.264551 2.142584 -0.506360 11 1 0 1.423681 0.107216 1.429032 12 1 0 2.474517 0.127447 0.004156 13 1 0 -1.142383 -2.052771 0.441910 14 1 0 -1.125440 -1.414205 -1.205483 15 1 0 1.141902 -2.053139 0.441671 16 1 0 1.124948 -1.414329 -1.205628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088543 4.6008571 2.5802377 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.673217615558 0.178906409866 0.601363932140 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 -1.263538958951 2.459376652218 -0.321026511131 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 1.264264540528 2.459021358147 -0.320973598799 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 2.673246581044 0.178129243493 0.601437631459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.455484441274 -2.294843909448 -0.331801729540 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 -1.456128104969 -2.294486147918 -0.331650551450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.690480226774 0.203491772840 2.700407469861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.676073997891 0.242168006991 0.007642216805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.388454627401 4.049571547981 -0.956983605535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.389655537629 4.048897282342 -0.956881560324 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 29 - 29 2.690367536656 0.202608730047 2.700479279454 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 30 - 30 4.676159844785 0.240840569754 0.007853866132 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 31 - 31 -2.158791137788 -3.879175410194 0.835089039708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.126773581221 -2.672460600615 -2.278032563525 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 33 - 33 2.157881920630 -3.879869768236 0.834637395162 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 34 - 34 2.125843431165 -2.672693769060 -2.278306573815 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656885222 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ynx14\Desktop\Wiki Report\EX1\EX1 PRODUCT OPTIMISATION PM6 with key word.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=895124. 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) = -0.178023362238E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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) Virtual (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35646 0.46431 0.01537 0.36646 -0.07363 2 1PX 0.09267 -0.02195 0.02420 -0.11416 0.00734 3 1PY -0.00583 -0.00881 0.18617 0.01413 -0.27944 4 1PZ -0.03727 -0.02467 -0.00130 0.08373 -0.01299 5 2 C 1S 0.35188 0.19877 0.43326 -0.20259 -0.28110 6 1PX 0.07193 -0.15577 0.13511 -0.20385 0.20605 7 1PY -0.09513 -0.07840 0.05038 -0.16641 -0.01372 8 1PZ 0.02966 0.02936 0.00072 0.09573 -0.01262 9 3 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 10 1PX -0.07195 -0.15573 -0.13512 0.20380 0.20604 11 1PY -0.09512 0.07844 0.05043 -0.16647 0.01367 12 1PZ 0.02966 -0.02936 0.00071 0.09574 0.01262 13 4 C 1S 0.35647 -0.46430 0.01531 0.36647 0.07362 14 1PX -0.09267 -0.02195 -0.02415 0.11416 0.00741 15 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 16 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 17 5 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 18 1PX -0.04846 -0.14710 0.07131 0.14551 -0.18697 19 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 20 1PZ 0.02014 -0.02738 0.00587 0.09191 0.00555 21 6 C 1S 0.35636 0.24379 -0.38379 -0.19727 0.34952 22 1PX 0.04848 -0.14707 -0.07131 -0.14547 -0.18698 23 1PY 0.07673 0.07747 0.06884 0.15986 -0.06295 24 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00552 25 7 H 1S 0.14654 0.19401 0.00662 0.21340 -0.04099 26 8 H 1S 0.12784 0.22542 -0.00165 0.21368 -0.04002 27 9 H 1S 0.10934 0.10020 0.18335 -0.11820 -0.20147 28 10 H 1S 0.10934 -0.10023 0.18333 -0.11820 0.20148 29 11 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 30 12 H 1S 0.12784 -0.22542 -0.00168 0.21369 0.04001 31 13 H 1S 0.13565 0.11430 -0.18866 -0.10174 0.22130 32 14 H 1S 0.14209 0.11449 -0.17205 -0.12809 0.20122 33 15 H 1S 0.13565 -0.11427 -0.18867 -0.10175 -0.22130 34 16 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S 0.21255 0.02338 -0.01943 -0.01640 0.03688 2 1PX -0.12831 -0.33686 -0.01084 0.03946 -0.25713 3 1PY -0.06614 0.00967 -0.06070 0.39728 -0.00598 4 1PZ 0.22480 -0.06070 0.30980 0.14623 -0.37335 5 2 C 1S -0.26386 0.02199 0.01144 0.01728 -0.08312 6 1PX 0.17541 -0.23102 0.07578 -0.28008 0.03442 7 1PY -0.11922 0.29530 0.19250 -0.08327 -0.07499 8 1PZ 0.07904 -0.13943 0.07343 0.21880 -0.04504 9 3 C 1S 0.26386 0.02193 0.01151 0.01731 0.08312 10 1PX 0.17552 0.23107 -0.07568 0.28006 0.03427 11 1PY 0.11919 0.29520 0.19256 -0.08332 0.07501 12 1PZ -0.07908 -0.13940 0.07340 0.21881 0.04503 13 4 C 1S -0.21254 0.02343 -0.01948 -0.01641 -0.03687 14 1PX -0.12820 0.33690 0.01079 -0.03939 -0.25709 15 1PY 0.06620 0.00956 -0.06073 0.39729 0.00594 16 1PZ -0.22490 -0.06063 0.30971 0.14633 0.37337 17 5 C 1S 0.18457 -0.00173 0.00429 -0.00725 0.05838 18 1PX 0.07747 0.16892 -0.01286 -0.28531 0.00065 19 1PY -0.10950 -0.16955 -0.20872 -0.24020 -0.13720 20 1PZ -0.11189 -0.10106 0.38361 -0.16276 0.22343 21 6 C 1S -0.18457 -0.00169 0.00423 -0.00726 -0.05839 22 1PX 0.07744 -0.16899 0.01287 0.28523 0.00060 23 1PY 0.10952 -0.16953 -0.20867 -0.24025 0.13719 24 1PZ 0.11173 -0.10108 0.38366 -0.16282 -0.22345 25 7 H 1S 0.24220 -0.02479 0.20196 0.10217 -0.25020 26 8 H 1S 0.13705 0.23882 -0.06264 -0.05716 0.28496 27 9 H 1S -0.27117 0.27296 0.06105 0.02865 -0.09397 28 10 H 1S 0.27122 0.27290 0.06112 0.02868 0.09392 29 11 H 1S -0.24226 -0.02474 0.20187 0.10223 0.25023 30 12 H 1S -0.13698 0.23885 -0.06266 -0.05721 -0.28493 31 13 H 1S -0.11734 0.08625 0.25481 -0.00695 -0.20355 32 14 H 1S -0.18231 0.12098 -0.21743 0.07190 0.10557 33 15 H 1S 0.11730 0.08625 0.25483 -0.00689 0.20354 34 16 H 1S 0.18240 0.12091 -0.21738 0.07187 -0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 2 1PX 0.13165 0.43203 0.00077 -0.02639 0.32954 3 1PY -0.06227 0.00533 -0.17510 0.34462 -0.03012 4 1PZ -0.11138 -0.13575 0.31439 0.17280 0.03557 5 2 C 1S -0.02871 0.03643 -0.06265 -0.01258 0.01288 6 1PX -0.34772 0.00346 0.09862 0.00113 -0.26340 7 1PY 0.10843 -0.27830 0.28676 -0.15490 0.01530 8 1PZ -0.15630 0.08456 0.05329 0.12724 0.08856 9 3 C 1S -0.02869 -0.03643 -0.06266 0.01257 0.01289 10 1PX 0.34777 0.00352 -0.09855 0.00098 0.26340 11 1PY 0.10834 0.27834 0.28673 0.15491 0.01536 12 1PZ -0.15628 -0.08457 0.05330 -0.12729 0.08848 13 4 C 1S 0.01328 -0.09728 0.00590 0.02358 -0.00278 14 1PX -0.13174 0.43202 -0.00085 -0.02626 -0.32957 15 1PY -0.06224 -0.00551 -0.17507 -0.34462 -0.03027 16 1PZ -0.11131 0.13579 0.31435 -0.17282 0.03546 17 5 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 18 1PX -0.29981 0.00478 -0.10521 0.02817 0.44149 19 1PY 0.24703 -0.27680 0.20713 0.24332 0.03269 20 1PZ 0.19559 0.04921 -0.25166 0.34974 -0.02798 21 6 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 22 1PX 0.29989 0.00489 0.10523 0.02842 -0.44146 23 1PY 0.24697 0.27684 0.20707 -0.24335 0.03265 24 1PZ 0.19553 -0.04925 -0.25162 -0.34973 -0.02822 25 7 H 1S -0.07752 -0.05464 0.24650 0.13166 0.02978 26 8 H 1S -0.06469 -0.24174 -0.06887 -0.02349 -0.27713 27 9 H 1S 0.23083 -0.17449 0.07924 -0.14817 0.12152 28 10 H 1S 0.23085 0.17450 0.07919 0.14809 0.12163 29 11 H 1S -0.07747 0.05465 0.24648 -0.13166 0.02972 30 12 H 1S -0.06477 0.24175 -0.06886 0.02368 -0.27712 31 13 H 1S -0.09556 -0.16306 -0.24674 -0.01683 0.08095 32 14 H 1S -0.20169 0.01624 0.14493 0.29549 0.12452 33 15 H 1S -0.09556 0.16303 -0.24677 0.01671 0.08099 34 16 H 1S -0.20168 -0.01626 0.14499 -0.29555 0.12429 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08411 2 1PX -0.00998 -0.04317 0.01588 -0.05862 0.19138 3 1PY 0.24046 -0.04443 -0.01455 0.47983 -0.04930 4 1PZ -0.20880 -0.18217 0.00403 0.04521 -0.08196 5 2 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 6 1PX -0.02391 0.01126 0.00154 0.07916 0.13544 7 1PY -0.25937 0.22783 -0.25100 0.19627 0.09413 8 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 9 3 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05217 10 1PX -0.02384 -0.01122 0.00159 -0.07909 0.13540 11 1PY 0.25937 0.22783 0.25099 0.19629 -0.09414 12 1PZ -0.08385 0.59320 0.64115 -0.10658 -0.01804 13 4 C 1S -0.01461 -0.00831 -0.01452 -0.06337 -0.08407 14 1PX -0.01004 0.04316 0.01589 0.05876 0.19134 15 1PY -0.24045 -0.04444 0.01454 0.47982 0.04921 16 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08192 17 5 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 18 1PX 0.01352 0.00331 0.05053 0.10696 0.59158 19 1PY 0.24076 0.10045 0.07813 0.34716 0.08190 20 1PZ -0.27834 0.05949 0.03008 0.12199 0.02989 21 6 C 1S -0.00985 0.05004 -0.03814 0.11922 0.14088 22 1PX 0.01345 -0.00328 0.05050 -0.10680 0.59158 23 1PY -0.24076 0.10044 -0.07814 0.34720 -0.08212 24 1PZ 0.27835 0.05949 -0.03008 0.12196 -0.02996 25 7 H 1S -0.16773 -0.18436 0.11202 -0.00162 0.01461 26 8 H 1S 0.07314 0.08339 -0.03464 -0.01504 0.15981 27 9 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 28 10 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 29 11 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 30 12 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 31 13 H 1S 0.28519 -0.01135 0.01892 0.11493 0.07038 32 14 H 1S -0.19558 -0.04041 0.00772 0.07915 0.05658 33 15 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 34 16 H 1S 0.19562 -0.04040 -0.00771 0.07913 -0.05659 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24774 0.01602 0.17358 0.05479 -0.03045 2 1PX 0.31418 -0.02039 0.25496 0.20017 0.20702 3 1PY 0.08668 -0.48036 -0.00035 0.04199 -0.00591 4 1PZ -0.27826 0.00227 -0.22547 0.12368 0.31971 5 2 C 1S -0.17019 0.15860 -0.07399 -0.05218 0.11731 6 1PX 0.12879 -0.20210 0.29187 0.03368 0.18292 7 1PY 0.31407 -0.19910 0.14503 0.05136 -0.10000 8 1PZ -0.09558 0.13981 0.00372 -0.03647 -0.03566 9 3 C 1S -0.17019 -0.15861 0.07398 -0.05219 -0.11732 10 1PX -0.12872 -0.20204 0.29181 -0.03367 0.18294 11 1PY 0.31413 0.19917 -0.14509 0.05139 0.09992 12 1PZ -0.09557 -0.13981 -0.00372 -0.03645 0.03568 13 4 C 1S 0.24776 -0.01601 -0.17357 0.05481 0.03043 14 1PX -0.31418 -0.02027 0.25492 -0.20015 0.20703 15 1PY 0.08676 0.48037 0.00029 0.04202 0.00586 16 1PZ -0.27829 -0.00225 0.22549 0.12357 -0.31966 17 5 C 1S -0.09817 0.15221 0.24523 -0.02920 0.03626 18 1PX -0.05669 0.06127 -0.24279 -0.00050 -0.10910 19 1PY -0.18628 0.31366 0.23914 -0.16202 0.06187 20 1PZ -0.13519 0.10173 0.15194 0.33698 -0.16189 21 6 C 1S -0.09819 -0.15221 -0.24524 -0.02917 -0.03627 22 1PX 0.05655 0.06119 -0.24286 0.00050 -0.10909 23 1PY -0.18629 -0.31371 -0.23911 -0.16194 -0.06176 24 1PZ -0.13517 -0.10168 -0.15183 0.33709 0.16178 25 7 H 1S 0.12122 -0.01619 0.11439 -0.18846 -0.31383 26 8 H 1S 0.03524 -0.02094 0.04014 0.19863 0.32311 27 9 H 1S -0.08694 -0.05462 0.13785 0.00770 0.06896 28 10 H 1S -0.08693 0.05463 -0.13785 0.00771 -0.06892 29 11 H 1S 0.12122 0.01618 -0.11441 -0.18837 0.31382 30 12 H 1S 0.03527 0.02094 -0.04013 0.19857 -0.32307 31 13 H 1S 0.04914 -0.06290 0.02734 -0.31440 -0.15296 32 14 H 1S -0.09944 -0.00929 -0.09236 0.34289 0.14560 33 15 H 1S 0.04914 0.06288 -0.02739 -0.31434 0.15308 34 16 H 1S -0.09944 0.00930 0.09242 0.34283 -0.14572 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05935 -0.23093 -0.20998 0.09321 0.27066 2 1PX 0.24828 0.01786 0.00725 0.01984 -0.14892 3 1PY 0.01098 -0.05742 0.02108 -0.02093 0.12625 4 1PZ 0.23832 0.02002 -0.26825 0.20144 0.03086 5 2 C 1S -0.13048 0.39310 -0.16092 -0.20929 -0.24358 6 1PX 0.08653 0.20465 0.12626 -0.08569 0.22245 7 1PY -0.09331 0.00930 -0.14966 -0.15612 -0.10062 8 1PZ 0.01977 -0.00650 0.08259 0.03374 0.03355 9 3 C 1S -0.13044 -0.39309 -0.16171 0.20867 -0.24361 10 1PX -0.08660 0.20465 -0.12597 -0.08613 -0.22247 11 1PY -0.09331 -0.00935 -0.15014 0.15560 -0.10059 12 1PZ 0.01976 0.00650 0.08269 -0.03344 0.03355 13 4 C 1S -0.05937 0.23095 -0.20960 -0.09392 0.27067 14 1PX -0.24833 0.01785 -0.00731 0.01982 0.14895 15 1PY 0.01104 0.05743 0.02104 0.02105 0.12619 16 1PZ 0.23840 -0.01996 -0.26755 -0.20235 0.03089 17 5 C 1S -0.08496 -0.01244 -0.12967 0.06844 0.09918 18 1PX -0.02650 -0.01264 -0.06038 0.00890 0.04590 19 1PY 0.12489 -0.17356 0.07178 -0.15204 -0.06953 20 1PZ -0.17995 0.21390 0.14164 0.31301 -0.00800 21 6 C 1S -0.08496 0.01246 -0.12946 -0.06887 0.09924 22 1PX 0.02655 -0.01263 0.06037 0.00910 -0.04593 23 1PY 0.12484 0.17352 0.07129 0.15225 -0.06956 24 1PZ -0.17998 -0.21392 0.14273 -0.31254 -0.00795 25 7 H 1S -0.21064 0.13312 0.35642 -0.24197 -0.18345 26 8 H 1S 0.34541 0.18185 0.05345 0.00979 -0.27929 27 9 H 1S 0.22088 -0.20356 0.29508 0.22775 0.35011 28 10 H 1S 0.22089 0.20354 0.29587 -0.22664 0.35015 29 11 H 1S -0.21073 -0.13318 0.35554 0.24319 -0.18347 30 12 H 1S 0.34550 -0.18182 0.05346 -0.00960 -0.27929 31 13 H 1S 0.26099 0.21137 0.06071 0.31476 -0.10110 32 14 H 1S -0.08797 -0.18174 0.21505 -0.19415 -0.07928 33 15 H 1S 0.26099 -0.21138 0.06179 -0.31456 -0.10102 34 16 H 1S -0.08797 0.18171 0.21434 0.19488 -0.07926 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05626 -0.21845 0.07615 -0.33554 2 1PX -0.25477 0.09327 0.07602 0.11379 3 1PY -0.03703 0.10028 -0.04182 -0.02318 4 1PZ -0.04037 -0.02431 -0.00440 -0.12159 5 2 C 1S 0.15732 -0.03322 0.01341 -0.18141 6 1PX 0.37824 0.02156 -0.12905 -0.11797 7 1PY -0.23059 -0.04795 0.17776 -0.23112 8 1PZ 0.10215 0.00962 -0.05943 0.11381 9 3 C 1S -0.15730 -0.03331 -0.01343 0.18141 10 1PX 0.37832 -0.02132 -0.12912 -0.11790 11 1PY 0.23051 -0.04779 -0.17774 0.23116 12 1PZ -0.10214 0.00955 0.05942 -0.11382 13 4 C 1S -0.05609 -0.21848 -0.07617 0.33557 14 1PX -0.25469 -0.09341 0.07603 0.11380 15 1PY 0.03704 0.10031 0.04183 0.02315 16 1PZ 0.04039 -0.02427 0.00442 0.12161 17 5 C 1S 0.10512 0.34449 0.38813 0.08180 18 1PX 0.07531 0.21055 0.03848 -0.04318 19 1PY -0.08586 -0.10841 -0.14611 -0.10584 20 1PZ -0.10471 -0.04383 -0.09333 -0.09960 21 6 C 1S -0.10531 0.34451 -0.38804 -0.08178 22 1PX 0.07546 -0.21054 0.03847 -0.04315 23 1PY 0.08590 -0.10836 0.14609 0.10585 24 1PZ 0.10472 -0.04373 0.09329 0.09958 25 7 H 1S -0.00145 0.15659 -0.05146 0.29515 26 8 H 1S -0.24342 0.19982 0.00379 0.24022 27 9 H 1S 0.24734 0.06092 -0.19732 0.23397 28 10 H 1S -0.24739 0.06075 0.19735 -0.23398 29 11 H 1S 0.00132 0.15657 0.05146 -0.29518 30 12 H 1S 0.24328 0.19998 -0.00378 -0.24024 31 13 H 1S 0.08589 -0.30000 0.29647 0.04663 32 14 H 1S 0.18626 -0.30676 0.35070 0.12044 33 15 H 1S -0.08573 -0.29997 -0.29654 -0.04665 34 16 H 1S -0.18609 -0.30682 -0.35078 -0.12046 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04106 1.07142 3 1PY -0.00488 -0.00387 0.98622 4 1PZ 0.02502 0.04291 -0.00280 1.11546 5 2 C 1S 0.22992 0.24863 0.37778 -0.16561 1.11047 6 1PX -0.20329 -0.11711 -0.31557 0.13480 -0.04352 7 1PY -0.35821 -0.32220 -0.41250 0.24937 0.04578 8 1PZ 0.13320 0.12545 0.23315 0.05279 -0.01436 9 3 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.32315 10 1PX 0.00741 0.01831 0.02201 -0.00481 -0.50973 11 1PY 0.00461 -0.01266 0.00502 -0.02456 -0.00805 12 1PZ -0.01142 -0.00677 -0.01795 -0.05536 0.00511 13 4 C 1S -0.02937 -0.02117 0.00265 0.01226 -0.00181 14 1PX 0.02117 0.01070 -0.00010 -0.01696 0.01015 15 1PY 0.00265 0.00008 -0.05052 -0.00202 -0.00054 16 1PZ 0.01226 0.01696 -0.00203 -0.01505 -0.00515 17 5 C 1S -0.00054 -0.01077 -0.00219 -0.00861 -0.02028 18 1PX 0.00423 0.02267 -0.02054 -0.00405 0.01353 19 1PY -0.00698 0.00526 0.00908 -0.00309 -0.01405 20 1PZ -0.00334 0.00220 0.00409 -0.00144 -0.00570 21 6 C 1S 0.19918 0.20409 -0.36132 -0.14441 0.00013 22 1PX -0.15634 -0.05074 0.26620 0.10264 -0.00204 23 1PY 0.38539 0.31291 -0.51661 -0.23131 -0.00616 24 1PZ 0.14129 0.11263 -0.23039 -0.01706 0.00737 25 7 H 1S 0.50142 0.02123 0.00083 0.84196 0.00336 26 8 H 1S 0.51151 -0.79751 0.02545 -0.27153 -0.00724 27 9 H 1S -0.01888 -0.01356 -0.02381 0.01790 0.57468 28 10 H 1S 0.04484 0.04397 0.06670 -0.02622 -0.01880 29 11 H 1S 0.00348 0.00802 0.00101 0.00666 0.00113 30 12 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.03708 31 13 H 1S -0.00896 -0.00884 0.00103 0.00196 0.03573 32 14 H 1S 0.00069 0.00157 0.00514 0.00738 0.00027 33 15 H 1S 0.01894 0.01656 -0.03115 -0.01248 0.00628 34 16 H 1S 0.01977 0.01591 -0.03125 -0.00800 0.00354 6 7 8 9 10 6 1PX 1.00387 7 1PY -0.03271 1.02298 8 1PZ 0.01149 -0.00459 1.01883 9 3 C 1S 0.50973 -0.00819 0.00513 1.11047 10 1PX -0.60684 -0.00335 0.00284 0.04353 1.00389 11 1PY 0.00358 0.24337 0.28810 0.04577 0.03271 12 1PZ -0.00282 0.28810 0.86012 -0.01435 -0.01149 13 4 C 1S -0.00741 0.00461 -0.01142 0.22992 0.20318 14 1PX 0.01831 0.01266 0.00677 -0.24851 -0.11692 15 1PY -0.02202 0.00502 -0.01795 0.37786 0.31548 16 1PZ 0.00480 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1PZ -0.00459 1.01884 13 4 C 1S -0.35827 0.13320 1.08169 14 1PX 0.32210 -0.12539 0.04106 1.07143 15 1PY -0.41270 0.23320 -0.00489 0.00385 0.98622 16 1PZ 0.24941 0.05279 0.02502 -0.04291 -0.00279 17 5 C 1S 0.00373 0.00259 0.19918 -0.20418 -0.36125 18 1PX 0.00883 -0.00272 0.15645 -0.05089 -0.26632 19 1PY 0.00683 -0.02782 0.38533 -0.31302 -0.51641 20 1PZ -0.00026 -0.00139 0.14133 -0.11272 -0.23041 21 6 C 1S 0.02851 0.02946 -0.00054 0.01077 -0.00219 22 1PX 0.00882 -0.03438 -0.00423 0.02268 0.02054 23 1PY 0.02867 0.06097 -0.00698 -0.00527 0.00907 24 1PZ 0.01157 0.02084 -0.00335 -0.00220 0.00410 25 7 H 1S -0.03779 -0.10153 0.00348 -0.00802 0.00101 26 8 H 1S 0.01253 0.03481 0.01014 -0.00499 -0.00097 27 9 H 1S 0.00330 -0.00429 0.04484 -0.04395 0.06671 28 10 H 1S 0.61863 -0.24776 -0.01888 0.01356 -0.02381 29 11 H 1S 0.01643 0.03729 0.50142 -0.02129 0.00080 30 12 H 1S 0.00106 -0.01395 0.51152 0.79754 0.02523 31 13 H 1S -0.00820 -0.01382 0.01893 -0.01656 -0.03113 32 14 H 1S -0.00624 -0.00641 0.01978 -0.01592 -0.03126 33 15 H 1S -0.04315 0.01995 -0.00896 0.00884 0.00103 34 16 H 1S 0.00384 0.01052 0.00069 -0.00157 0.00514 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S -0.14444 1.08719 18 1PX -0.10273 0.02004 0.99636 19 1PY -0.23132 -0.03534 -0.02849 1.03165 20 1PZ -0.01710 -0.01239 -0.01256 -0.03484 1.12818 21 6 C 1S -0.00862 0.20388 -0.44195 0.03424 0.01654 22 1PX 0.00405 0.44196 -0.74197 0.02797 0.01600 23 1PY -0.00309 0.03413 -0.02776 0.09331 0.01108 24 1PZ -0.00143 0.01649 -0.01591 0.01109 0.06651 25 7 H 1S 0.00666 -0.00612 -0.00554 -0.01069 -0.00308 26 8 H 1S -0.00292 0.03544 -0.05781 0.00792 0.00442 27 9 H 1S -0.02622 0.00835 -0.00372 0.00451 0.00274 28 10 H 1S 0.01790 0.02591 0.01896 0.04537 0.01614 29 11 H 1S 0.84195 0.00244 -0.00126 0.00141 -0.00914 30 12 H 1S -0.27148 -0.01077 0.00513 -0.01094 -0.00138 31 13 H 1S -0.01248 -0.00770 0.00789 -0.00522 -0.00928 32 14 H 1S -0.00801 -0.00658 0.00445 -0.00799 0.00297 33 15 H 1S 0.00196 0.50941 0.26711 -0.62758 0.50080 34 16 H 1S 0.00737 0.50541 0.25527 -0.12640 -0.79928 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX -0.02005 0.99638 23 1PY -0.03534 0.02850 1.03163 24 1PZ -0.01239 0.01256 -0.03483 1.12819 25 7 H 1S 0.00243 0.00126 0.00141 -0.00914 0.85915 26 8 H 1S -0.01077 -0.00513 -0.01094 -0.00138 0.01888 27 9 H 1S 0.02591 -0.01894 0.04538 0.01614 0.02894 28 10 H 1S 0.00834 0.00372 0.00451 0.00274 0.00243 29 11 H 1S -0.00612 0.00553 -0.01069 -0.00308 0.02292 30 12 H 1S 0.03544 0.05781 0.00790 0.00441 -0.00153 31 13 H 1S 0.50941 -0.26721 -0.62744 0.50092 -0.01781 32 14 H 1S 0.50541 -0.25538 -0.12645 -0.79923 0.05904 33 15 H 1S -0.00770 -0.00789 -0.00522 -0.00928 0.00427 34 16 H 1S -0.00658 -0.00445 -0.00798 0.00297 0.00222 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S -0.01609 0.86557 28 10 H 1S -0.01149 -0.01336 0.86557 29 11 H 1S -0.00153 0.00243 0.02895 0.85915 30 12 H 1S 0.00441 -0.01149 -0.01609 0.01888 0.87131 31 13 H 1S 0.00848 -0.00913 0.00729 0.00427 -0.00553 32 14 H 1S -0.01530 0.00305 0.00265 0.00222 -0.00589 33 15 H 1S -0.00553 0.00729 -0.00913 -0.01781 0.00847 34 16 H 1S -0.00589 0.00265 0.00306 0.05904 -0.01529 31 32 33 34 31 13 H 1S 0.87780 32 14 H 1S 0.01494 0.87183 33 15 H 1S -0.02390 0.03841 0.87780 34 16 H 1S 0.03842 -0.02358 0.01494 0.87182 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07142 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11047 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00387 7 1PY 0.00000 1.02298 8 1PZ 0.00000 0.00000 1.01883 9 3 C 1S 0.00000 0.00000 0.00000 1.11047 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00389 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02296 12 1PZ 0.00000 1.01884 13 4 C 1S 0.00000 0.00000 1.08169 14 1PX 0.00000 0.00000 0.00000 1.07143 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11546 17 5 C 1S 0.00000 1.08719 18 1PX 0.00000 0.00000 0.99636 19 1PY 0.00000 0.00000 0.00000 1.03165 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12818 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08719 22 1PX 0.00000 0.99638 23 1PY 0.00000 0.00000 1.03163 24 1PZ 0.00000 0.00000 0.00000 1.12819 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87131 27 9 H 1S 0.00000 0.86557 28 10 H 1S 0.00000 0.00000 0.86557 29 11 H 1S 0.00000 0.00000 0.00000 0.85915 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87780 32 14 H 1S 0.00000 0.87183 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87182 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07142 3 1PY 0.98622 4 1PZ 1.11546 5 2 C 1S 1.11047 6 1PX 1.00387 7 1PY 1.02298 8 1PZ 1.01883 9 3 C 1S 1.11047 10 1PX 1.00389 11 1PY 1.02296 12 1PZ 1.01884 13 4 C 1S 1.08169 14 1PX 1.07143 15 1PY 0.98622 16 1PZ 1.11546 17 5 C 1S 1.08719 18 1PX 0.99636 19 1PY 1.03165 20 1PZ 1.12818 21 6 C 1S 1.08719 22 1PX 0.99638 23 1PY 1.03163 24 1PZ 1.12819 25 7 H 1S 0.85915 26 8 H 1S 0.87131 27 9 H 1S 0.86557 28 10 H 1S 0.86557 29 11 H 1S 0.85915 30 12 H 1S 0.87131 31 13 H 1S 0.87780 32 14 H 1S 0.87183 33 15 H 1S 0.87780 34 16 H 1S 0.87182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.859153 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865572 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.877796 0.000000 0.000000 0.000000 14 H 0.000000 0.871826 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254794 2 C -0.156157 3 C -0.156159 4 C -0.254794 5 C -0.243391 6 C -0.243392 7 H 0.140847 8 H 0.128690 9 H 0.134428 10 H 0.134428 11 H 0.140848 12 H 0.128690 13 H 0.122204 14 H 0.128174 15 H 0.122203 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 2 C -0.021729 3 C -0.021731 4 C 0.014744 5 C 0.006988 6 C 0.006986 APT charges: 1 1 C -0.271753 2 C -0.143334 3 C -0.143339 4 C -0.271750 5 C -0.218683 6 C -0.218683 7 H 0.129668 8 H 0.129019 9 H 0.146464 10 H 0.146464 11 H 0.129669 12 H 0.129019 13 H 0.111871 14 H 0.116735 15 H 0.111872 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013067 2 C 0.003130 3 C 0.003125 4 C -0.013063 5 C 0.009925 6 C 0.009923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656885222D+02 E-N=-2.509986081027D+02 KE=-2.116451129578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660291 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251926 19 V 0.147603 -0.186538 20 V 0.156826 -0.183983 21 V 0.170526 -0.193605 22 V 0.171476 -0.167400 23 V 0.186963 -0.185631 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175084 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211121 Total kinetic energy from orbitals=-2.116451129578D+01 Exact polarizability: 57.668 -0.003 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.002 25.545 0.000 -2.189 20.649 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 --- -43.2603 -2.4699 -0.8758 -0.0043 0.2532 0.6312 Low frequencies --- 3.2076 170.1302 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6161215 2.1082862 5.5104670 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 -- -43.2595 170.1302 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 3 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 4 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 5 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 6 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 7 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 8 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 9 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 10 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 11 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 12 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 13 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 14 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 15 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 16 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7571 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 3 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 4 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 5 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 6 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 7 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 8 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 9 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 10 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 11 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 12 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 13 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 15 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 16 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6214 776.8241 910.6715 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 2 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 0.06 0.05 3 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 0.06 0.05 4 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 0.12 0.04 -0.06 5 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 6 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 7 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 8 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 9 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 10 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 11 1 0.19 0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 12 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 13 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 -0.27 -0.09 -0.13 14 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 15 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 0.27 -0.09 -0.13 16 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 -0.15 0.00 -0.07 10 11 12 A A A Frequencies -- 913.0246 939.2884 987.4067 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 2 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 3 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 4 6 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 5 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 6 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 7 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 8 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 9 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 10 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 11 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 12 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 13 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 14 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 15 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 16 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4740 1048.8276 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 3 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 4 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 5 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 6 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 7 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 8 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 9 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 10 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 11 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 12 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 13 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 14 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 15 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 16 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 16 17 18 A A A Frequencies -- 1117.7042 1143.1411 1157.8394 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 2 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 3 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 4 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 5 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 6 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 7 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 8 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 9 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 10 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 11 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 12 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 13 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 14 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 15 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 16 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 19 20 21 A A A Frequencies -- 1164.2748 1173.3470 1177.0891 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3947 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 6 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 3 6 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 4 6 -0.02 -0.02 -0.06 0.02 0.04 0.02 0.01 -0.08 0.01 5 6 0.03 0.02 0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 6 6 -0.03 0.02 0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 7 1 0.10 0.05 -0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 8 1 0.00 0.27 0.02 0.01 0.03 -0.04 0.01 0.24 0.00 9 1 -0.03 -0.06 -0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 10 1 0.03 -0.06 -0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 11 1 -0.10 0.05 -0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 12 1 0.00 0.27 0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 13 1 0.42 -0.29 -0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 14 1 -0.26 0.24 0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 15 1 -0.42 -0.29 -0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 16 1 0.26 0.24 0.08 0.00 0.02 0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6958 1258.4834 1272.6707 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0713 35.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.06 -0.11 -0.01 0.04 -0.03 -0.03 2 6 0.01 0.00 0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 3 6 -0.01 0.00 0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 4 6 0.00 -0.02 0.03 -0.06 -0.11 -0.01 0.04 0.03 0.03 5 6 0.00 0.01 -0.02 0.19 0.08 0.03 0.01 -0.04 -0.01 6 6 0.00 0.01 -0.02 -0.19 0.08 0.03 0.01 0.04 0.01 7 1 0.00 0.30 0.02 -0.18 -0.11 0.00 -0.41 0.07 -0.02 8 1 0.03 0.20 -0.03 0.01 -0.25 0.07 -0.10 0.11 0.40 9 1 0.08 0.04 -0.03 0.45 0.31 -0.14 -0.02 0.00 0.00 10 1 -0.08 0.04 -0.03 -0.45 0.31 -0.14 -0.02 0.00 0.00 11 1 0.00 0.30 0.02 0.18 -0.11 0.00 -0.41 -0.07 0.02 12 1 -0.03 0.20 -0.03 -0.01 -0.25 0.07 -0.10 -0.11 -0.40 13 1 0.22 -0.15 -0.11 -0.02 0.03 0.05 -0.07 -0.12 -0.23 14 1 0.39 -0.34 -0.08 0.01 0.01 -0.02 -0.06 -0.25 0.08 15 1 -0.22 -0.15 -0.11 0.02 0.03 0.05 -0.07 0.12 0.23 16 1 -0.39 -0.34 -0.08 -0.01 0.01 -0.02 -0.06 0.25 -0.08 25 26 27 A A A Frequencies -- 1277.9466 1281.1606 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4138 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 -0.01 -0.01 5 6 0.03 -0.05 -0.01 0.04 0.02 0.00 -0.02 0.05 0.02 6 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 7 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 8 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 9 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 12 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 14 1 -0.17 -0.35 0.15 -0.02 -0.01 0.01 -0.29 -0.36 0.19 15 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 16 1 -0.17 0.35 -0.15 0.03 -0.01 0.01 0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.5486 1322.9232 1339.9973 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3786 5.1780 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 3 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 4 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 5 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 6 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 7 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 8 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 9 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 10 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 11 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 12 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 13 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 14 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 15 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 16 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4536 1786.2597 2655.9744 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9666 16.8385 4.4722 IR Inten -- 3.8540 0.5646 1.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 2 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 3 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 4 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 5 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 6 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 7 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 8 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 9 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.02 -0.01 10 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.01 0.01 11 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 12 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 13 1 -0.35 0.23 0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 14 1 -0.32 0.17 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 15 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 0.15 -0.33 0.22 16 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1401 2675.5287 2688.3136 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5779 7.1255 94.2638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 5 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 6 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 7 1 -0.03 0.00 0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 8 1 0.37 -0.01 0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 9 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 10 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 11 1 0.03 0.00 0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 12 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 13 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 14 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 15 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 16 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 37 38 39 A A A Frequencies -- 2739.9558 2741.0034 2741.6126 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6585 43.8221 35.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 5 6 0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 6 6 0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 7 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 8 1 -0.11 0.01 -0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 9 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 10 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 11 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 12 1 -0.11 -0.01 0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 13 1 -0.16 -0.38 0.29 0.02 0.05 -0.04 0.15 0.35 -0.27 14 1 -0.15 -0.08 -0.45 0.03 0.02 0.09 0.15 0.08 0.45 15 1 -0.16 0.38 -0.29 0.02 -0.04 0.04 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4814 2755.2094 2768.3259 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2211 73.0368 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.03 0.04 -0.02 3 6 0.00 -0.01 0.00 0.03 0.04 -0.02 0.03 0.04 -0.02 4 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 8 1 0.49 -0.02 0.15 -0.01 0.00 0.00 0.07 0.00 0.02 9 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 0.39 -0.54 0.22 10 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 -0.39 -0.54 0.22 11 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 12 1 -0.50 -0.01 0.15 -0.01 0.00 0.00 -0.07 0.00 0.02 13 1 0.05 0.13 -0.10 0.00 0.01 0.00 0.01 0.01 -0.01 14 1 0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.02 15 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 0.01 -0.01 16 1 -0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58131 392.26195 699.44764 X 0.00187 1.00000 0.00000 Y 0.99999 -0.00187 -0.00316 Z 0.00316 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91719 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631266D-49 -49.199787 -113.286697 Total V=0 0.110884D+14 13.044868 30.036919 Vib (Bot) 0.184074D-61 -61.735008 -142.150109 Vib (Bot) 1 0.118449D+01 0.073531 0.169312 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323331D+01 0.509648 1.173508 Vib (V=0) 1 0.178570D+01 0.251808 0.579809 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094840 -0.000017339 -0.000001400 2 6 0.000061260 -0.000051023 0.000009739 3 6 -0.000061533 -0.000050752 0.000009544 4 6 -0.000094977 -0.000017535 -0.000001995 5 6 -0.000024722 0.000037162 0.000010824 6 6 0.000024726 0.000036948 0.000010704 7 1 0.000004961 0.000018033 0.000015319 8 1 -0.000051294 -0.000000839 -0.000024308 9 1 -0.000016933 0.000024748 -0.000000204 10 1 0.000017128 0.000024932 -0.000000262 11 1 -0.000004952 0.000017958 0.000015952 12 1 0.000051410 -0.000000842 -0.000024291 13 1 0.000004372 -0.000009196 0.000006206 14 1 -0.000003576 -0.000001430 -0.000015950 15 1 -0.000004358 -0.000009462 0.000006256 16 1 0.000003649 -0.000001365 -0.000016135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094977 RMS 0.000030965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068125 RMS 0.000016163 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D43 D40 D42 D37 D41 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D39 D36 D38 D35 D12 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 61.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012051 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R2 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R3 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R4 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R5 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R6 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R7 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R10 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R11 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R12 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 A1 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A2 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A3 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A4 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A6 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A7 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A8 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A10 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A12 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A13 1.95124 0.00001 0.00000 0.00004 0.00004 1.95128 A14 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A15 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A16 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A17 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A18 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A19 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A20 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A21 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A22 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A23 1.89689 0.00001 0.00000 0.00001 0.00001 1.89690 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A25 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A26 1.90170 0.00001 0.00000 0.00006 0.00006 1.90177 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A28 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -0.72521 -0.00001 0.00000 -0.00001 -0.00001 -0.72522 D2 2.42002 0.00000 0.00000 0.00027 0.00027 2.42028 D3 1.38626 0.00000 0.00000 0.00016 0.00016 1.38642 D4 -1.75170 0.00001 0.00000 0.00044 0.00044 -1.75126 D5 -2.86807 0.00000 0.00000 0.00009 0.00009 -2.86798 D6 0.27715 0.00000 0.00000 0.00037 0.00037 0.27752 D7 0.68618 0.00001 0.00000 -0.00006 -0.00006 0.68612 D8 2.83887 0.00000 0.00000 -0.00010 -0.00010 2.83877 D9 -1.43875 0.00000 0.00000 -0.00006 -0.00006 -1.43881 D10 -1.41668 0.00001 0.00000 -0.00003 -0.00003 -1.41670 D11 0.73602 0.00000 0.00000 -0.00007 -0.00007 0.73595 D12 2.74158 0.00001 0.00000 -0.00003 -0.00003 2.74155 D13 2.84371 0.00000 0.00000 -0.00014 -0.00014 2.84358 D14 -1.28678 -0.00001 0.00000 -0.00017 -0.00017 -1.28695 D15 0.71879 0.00000 0.00000 -0.00014 -0.00014 0.71865 D16 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D17 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13742 D18 3.13774 -0.00001 0.00000 -0.00028 -0.00028 3.13745 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72525 0.00001 0.00000 0.00005 0.00005 0.72530 D21 -1.38622 0.00000 0.00000 -0.00012 -0.00012 -1.38634 D22 2.86810 0.00000 0.00000 -0.00006 -0.00006 2.86804 D23 -2.41996 0.00000 0.00000 -0.00021 -0.00021 -2.42018 D24 1.75176 -0.00001 0.00000 -0.00038 -0.00038 1.75138 D25 -0.27711 0.00000 0.00000 -0.00033 -0.00033 -0.27743 D26 -0.68638 -0.00001 0.00000 -0.00014 -0.00014 -0.68652 D27 -2.83908 0.00000 0.00000 -0.00010 -0.00010 -2.83918 D28 1.43854 0.00000 0.00000 -0.00014 -0.00014 1.43840 D29 1.41647 -0.00001 0.00000 -0.00017 -0.00017 1.41630 D30 -0.73622 0.00000 0.00000 -0.00014 -0.00014 -0.73636 D31 -2.74179 -0.00001 0.00000 -0.00017 -0.00017 -2.74197 D32 -2.84391 0.00000 0.00000 -0.00005 -0.00005 -2.84396 D33 1.28658 0.00001 0.00000 -0.00002 -0.00002 1.28657 D34 -0.71899 0.00000 0.00000 -0.00006 -0.00006 -0.71904 D35 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D36 -2.14613 0.00000 0.00000 0.00011 0.00011 -2.14602 D37 2.12349 0.00000 0.00000 0.00014 0.00014 2.12363 D38 2.14641 0.00000 0.00000 0.00017 0.00017 2.14658 D39 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D40 -2.01342 0.00000 0.00000 0.00017 0.00017 -2.01325 D41 -2.12321 0.00000 0.00000 0.00015 0.00015 -2.12306 D42 2.01371 0.00000 0.00000 0.00012 0.00012 2.01383 D43 0.00015 0.00000 0.00000 0.00015 0.00015 0.00030 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.836925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,8) 1.106 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3377 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0843 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.54 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,12) 1.106 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5408 -DE/DX = -0.0001 ! ! R13 R(5,15) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,16) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,13) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7997 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6609 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.0824 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5091 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.5986 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.0108 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.807 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.8866 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.306 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8066 -DE/DX = 0.0 ! ! A11 A(2,3,10) 123.3061 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.8869 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7979 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.6616 -DE/DX = 0.0 ! ! A15 A(3,4,12) 111.0827 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.5095 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.5989 -DE/DX = 0.0 ! ! A18 A(11,4,12) 106.011 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7286 -DE/DX = 0.0 ! ! A20 A(4,5,15) 108.9601 -DE/DX = 0.0 ! ! A21 A(4,5,16) 108.5179 -DE/DX = 0.0 ! ! A22 A(6,5,15) 109.6462 -DE/DX = 0.0 ! ! A23 A(6,5,16) 108.6836 -DE/DX = 0.0 ! ! A24 A(15,5,16) 105.9344 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7292 -DE/DX = 0.0 ! ! A26 A(1,6,13) 108.9597 -DE/DX = 0.0 ! ! A27 A(1,6,14) 108.518 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.6461 -DE/DX = 0.0 ! ! A29 A(5,6,14) 108.6834 -DE/DX = 0.0 ! ! A30 A(13,6,14) 105.9342 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -41.5514 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 138.6567 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 79.4269 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -100.3651 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -164.3285 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 15.8796 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.315 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 162.6554 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -82.4342 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -81.1696 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 42.1708 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 157.0811 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 162.9329 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) -73.7268 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 41.1836 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -179.7779 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) 179.779 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.5536 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -79.4246 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 164.33 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -138.6536 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 100.3683 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) -15.8771 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -39.3268 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -162.6671 -DE/DX = 0.0 ! ! D28 D(3,4,5,16) 82.4223 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 81.1578 -DE/DX = 0.0 ! ! D30 D(11,4,5,15) -42.1825 -DE/DX = 0.0 ! ! D31 D(11,4,5,16) -157.0931 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -162.9439 -DE/DX = 0.0 ! ! D33 D(12,4,5,15) 73.7157 -DE/DX = 0.0 ! ! D34 D(12,4,5,16) -41.1949 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.008 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) -122.9643 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 121.6672 -DE/DX = 0.0 ! ! D38 D(15,5,6,1) 122.9805 -DE/DX = 0.0 ! ! D39 D(15,5,6,13) 0.0082 -DE/DX = 0.0 ! ! D40 D(15,5,6,14) -115.3603 -DE/DX = 0.0 ! ! D41 D(16,5,6,1) -121.6507 -DE/DX = 0.0 ! ! D42 D(16,5,6,13) 115.377 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 21:45:44 2016.