Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7512. 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 20-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\cyclohexenejmol.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00489 1.4949 0.05428 C -0.36243 0.67632 -1.19382 C 0.36243 -0.67632 -1.19382 C -0.00489 -1.4949 0.05428 C 0.00489 -0.66847 1.30705 C -0.00489 0.66847 1.30705 H 0.11242 -1.24465 -2.10754 H -1.45684 0.51131 -1.21957 H -0.11242 1.24465 -2.10754 H 1.01544 1.93818 -0.06998 H -0.6916 2.35009 0.15841 H -1.01544 -1.93818 -0.06998 H 0.6916 -2.35009 0.15841 H 0.00508 -1.23972 2.23357 H -0.00508 1.23972 2.23357 H 1.45684 -0.51131 -1.21957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 estimate D2E/DX2 ! ! R2 R(1,6) 1.5008 estimate D2E/DX2 ! ! R3 R(1,10) 1.1105 estimate D2E/DX2 ! ! R4 R(1,11) 1.1078 estimate D2E/DX2 ! ! R5 R(2,3) 1.5346 estimate D2E/DX2 ! ! R6 R(2,8) 1.1071 estimate D2E/DX2 ! ! R7 R(2,9) 1.1047 estimate D2E/DX2 ! ! R8 R(3,4) 1.5371 estimate D2E/DX2 ! ! R9 R(3,7) 1.1047 estimate D2E/DX2 ! ! R10 R(3,16) 1.1071 estimate D2E/DX2 ! ! R11 R(4,5) 1.5008 estimate D2E/DX2 ! ! R12 R(4,12) 1.1105 estimate D2E/DX2 ! ! R13 R(4,13) 1.1078 estimate D2E/DX2 ! ! R14 R(5,6) 1.337 estimate D2E/DX2 ! ! R15 R(5,14) 1.0885 estimate D2E/DX2 ! ! R16 R(6,15) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5174 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.8271 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.7048 estimate D2E/DX2 ! ! A4 A(6,1,10) 108.611 estimate D2E/DX2 ! ! A5 A(6,1,11) 110.0303 estimate D2E/DX2 ! ! A6 A(10,1,11) 105.9323 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8866 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.5417 estimate D2E/DX2 ! ! A9 A(1,2,9) 110.0928 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.606 estimate D2E/DX2 ! ! A11 A(3,2,9) 110.277 estimate D2E/DX2 ! ! A12 A(8,2,9) 106.3297 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8866 estimate D2E/DX2 ! ! A14 A(2,3,7) 110.277 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.606 estimate D2E/DX2 ! ! A16 A(4,3,7) 110.0928 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.5417 estimate D2E/DX2 ! ! A18 A(7,3,16) 106.3297 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.5174 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.8271 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.7048 estimate D2E/DX2 ! ! A22 A(5,4,12) 108.611 estimate D2E/DX2 ! ! A23 A(5,4,13) 110.0303 estimate D2E/DX2 ! ! A24 A(12,4,13) 105.9323 estimate D2E/DX2 ! ! A25 A(4,5,6) 123.4071 estimate D2E/DX2 ! ! A26 A(4,5,14) 114.9315 estimate D2E/DX2 ! ! A27 A(6,5,14) 121.6549 estimate D2E/DX2 ! ! A28 A(1,6,5) 123.4071 estimate D2E/DX2 ! ! A29 A(1,6,15) 114.9315 estimate D2E/DX2 ! ! A30 A(5,6,15) 121.6549 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -44.1935 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 76.9073 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -166.5078 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 76.9193 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -161.9799 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -45.395 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -167.0355 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -45.9347 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 70.6502 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 15.9014 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -165.0101 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -105.9043 estimate D2E/DX2 ! ! D13 D(10,1,6,15) 73.1842 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 138.5605 estimate D2E/DX2 ! ! D15 D(11,1,6,15) -42.351 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 59.2961 estimate D2E/DX2 ! ! D17 D(1,2,3,7) -178.4969 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -61.7668 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -61.7668 estimate D2E/DX2 ! ! D20 D(8,2,3,7) 60.4402 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 177.1704 estimate D2E/DX2 ! ! D22 D(9,2,3,4) -178.4969 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -56.2899 estimate D2E/DX2 ! ! D24 D(9,2,3,16) 60.4402 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -44.1935 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 76.9193 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -167.0355 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -166.5078 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -45.395 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 70.6502 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 76.9073 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -161.9799 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -45.9347 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 15.9014 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -165.0101 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -105.9043 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 73.1842 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 138.5605 estimate D2E/DX2 ! ! D39 D(13,4,5,14) -42.351 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -1.448 estimate D2E/DX2 ! ! D41 D(4,5,6,15) 179.523 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 179.523 estimate D2E/DX2 ! ! D43 D(14,5,6,15) 0.494 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 0.004892 1.494904 0.054284 2 6 0 -0.362427 0.676321 -1.193821 3 6 0 0.362427 -0.676321 -1.193821 4 6 0 -0.004892 -1.494904 0.054284 5 6 0 0.004892 -0.668472 1.307054 6 6 0 -0.004892 0.668472 1.307054 7 1 0 0.112420 -1.244647 -2.107539 8 1 0 -1.456843 0.511305 -1.219571 9 1 0 -0.112420 1.244647 -2.107539 10 1 0 1.015442 1.938179 -0.069975 11 1 0 -0.691599 2.350090 0.158409 12 1 0 -1.015442 -1.938179 -0.069975 13 1 0 0.691599 -2.350090 0.158409 14 1 0 0.005078 -1.239715 2.233573 15 1 0 -0.005078 1.239715 2.233573 16 1 0 1.456843 -0.511305 -1.219571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537130 0.000000 3 C 2.529786 1.534618 0.000000 4 C 2.989824 2.529786 1.537130 0.000000 5 C 2.499926 2.863174 2.526315 1.500839 0.000000 6 C 1.500839 2.526315 2.863174 2.499926 1.336980 7 H 3.491444 2.179559 1.104707 2.179419 3.464532 8 H 2.174130 1.107086 2.172754 2.784913 3.148393 9 H 2.179419 1.104707 2.179559 3.491444 3.915767 10 H 1.110470 2.180330 2.919772 3.583655 3.116416 11 H 1.107829 2.176783 3.478313 3.907222 3.303968 12 H 3.583655 2.919772 2.180330 1.110470 2.132943 13 H 3.907222 3.478313 2.176783 1.107829 2.149137 14 H 3.496776 3.943765 3.491725 2.194202 1.088465 15 H 2.194202 3.491725 3.943765 3.496776 2.121253 16 H 2.784913 2.172754 1.107086 2.174130 2.918338 6 7 8 9 10 6 C 0.000000 7 H 3.915767 0.000000 8 H 2.918338 2.516832 0.000000 9 H 3.464532 2.499427 1.770240 0.000000 10 H 2.132943 3.885550 3.077293 2.429964 0.000000 11 H 2.149137 4.324708 2.421891 2.586885 1.770824 12 H 3.116416 2.429964 2.741601 3.885550 4.376145 13 H 3.303968 2.586885 3.834347 4.324708 4.306540 14 H 2.121253 4.342442 4.138537 5.003110 4.052922 15 H 1.088465 5.003110 3.816072 4.342442 2.614507 16 H 3.148393 1.770240 3.087928 2.516832 2.741601 11 12 13 14 15 11 H 0.000000 12 H 4.306540 0.000000 13 H 4.899482 1.770824 0.000000 14 H 4.204565 2.614507 2.451642 0.000000 15 H 2.451642 4.052922 4.204565 2.479451 0.000000 16 H 3.834347 3.077293 2.421891 3.816072 4.138537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004892 1.494904 0.054284 2 6 0 -0.362427 0.676321 -1.193821 3 6 0 0.362427 -0.676321 -1.193821 4 6 0 -0.004892 -1.494904 0.054284 5 6 0 0.004892 -0.668472 1.307054 6 6 0 -0.004892 0.668472 1.307054 7 1 0 0.112420 -1.244647 -2.107539 8 1 0 -1.456843 0.511305 -1.219571 9 1 0 -0.112420 1.244647 -2.107539 10 1 0 1.015442 1.938179 -0.069975 11 1 0 -0.691599 2.350090 0.158409 12 1 0 -1.015442 -1.938179 -0.069975 13 1 0 0.691599 -2.350090 0.158409 14 1 0 0.005078 -1.239715 2.233573 15 1 0 -0.005078 1.239715 2.233573 16 1 0 1.456843 -0.511305 -1.219571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111695 4.5412146 2.5446280 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.009244540242 2.824959154955 0.102581975560 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 -0.684887773163 1.278061467919 -2.255994659526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.684887773163 -1.278061467919 -2.255994659526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.009244540242 -2.824959154955 0.102581975560 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 0.009244540242 -1.263229007502 2.469974183055 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 -0.009244540242 1.263229007502 2.469974183055 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 0.212443011859 -2.352041962118 -3.982671442214 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 -2.753034288612 0.966226420375 -2.304655107447 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 -0.212443011859 2.352041962118 -3.982671442214 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 1.918907283830 3.662627506510 -0.132233503987 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 -1.306932703778 4.441026487633 0.299349709146 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 -1.918907283830 -3.662627506510 -0.132233503987 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 1.306932703778 -4.441026487633 0.299349709146 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 0.009596029303 -2.342721832830 4.220841349970 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 -0.009596029303 2.342721832830 4.220841349970 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 2.753034288612 -0.966226420375 -2.304655107447 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 17 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4408923780 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=2.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.618505369965E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9997 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94995 -0.94374 -0.78958 -0.76557 Alpha occ. eigenvalues -- -0.64365 -0.61395 -0.55268 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48658 -0.47824 -0.47268 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40131 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94995 -0.94374 -0.78958 -0.76557 1 1 C 1S 0.35177 0.47038 0.01435 0.37327 -0.06236 2 1PX -0.00981 -0.01472 0.01557 0.01646 -0.08659 3 1PY -0.09924 0.01143 -0.01683 0.14695 -0.02063 4 1PZ -0.01019 0.00210 0.18625 0.02903 -0.26158 5 2 C 1S 0.37250 0.22645 -0.36347 -0.20708 0.36619 6 1PX 0.04544 -0.00267 -0.03127 -0.00644 -0.12962 7 1PY -0.04278 0.15051 0.06181 0.15555 0.15575 8 1PZ 0.07605 0.07420 0.06412 0.15982 -0.05115 9 3 C 1S 0.37250 -0.22645 -0.36347 -0.20708 -0.36619 10 1PX -0.04544 -0.00267 0.03127 0.00644 -0.12962 11 1PY 0.04278 0.15051 -0.06181 -0.15555 0.15575 12 1PZ 0.07605 -0.07420 0.06412 0.15982 0.05115 13 4 C 1S 0.35177 -0.47038 0.01435 0.37327 0.06236 14 1PX 0.00981 -0.01472 -0.01557 -0.01646 -0.08659 15 1PY 0.09924 0.01143 0.01683 -0.14695 -0.02063 16 1PZ -0.01019 -0.00210 0.18625 0.02903 0.26158 17 5 C 1S 0.33878 -0.20505 0.45366 -0.18041 0.25647 18 1PX -0.00043 -0.00218 -0.00342 -0.00213 -0.02826 19 1PY 0.06342 0.16391 0.13831 -0.22839 -0.19131 20 1PZ -0.09560 0.08122 0.05784 -0.17468 0.01225 21 6 C 1S 0.33878 0.20505 0.45366 -0.18041 -0.25647 22 1PX 0.00043 -0.00218 0.00342 0.00213 -0.02826 23 1PY -0.06342 0.16391 -0.13831 0.22839 -0.19131 24 1PZ -0.09560 -0.08122 0.05784 -0.17468 -0.01225 25 7 H 1S 0.13759 -0.11151 -0.18052 -0.12501 -0.22127 26 8 H 1S 0.15401 0.08947 -0.15306 -0.10279 0.22757 27 9 H 1S 0.13759 0.11151 -0.18052 -0.12501 0.22127 28 10 H 1S 0.13932 0.20671 -0.00151 0.20597 -0.06216 29 11 H 1S 0.12830 0.22267 0.00407 0.22803 -0.01981 30 12 H 1S 0.13932 -0.20671 -0.00151 0.20597 0.06216 31 13 H 1S 0.12830 -0.22267 0.00407 0.22803 0.01981 32 14 H 1S 0.10640 -0.10335 0.19807 -0.09727 0.18345 33 15 H 1S 0.10640 0.10335 0.19807 -0.09727 -0.18345 34 16 H 1S 0.15401 -0.08947 -0.15306 -0.10279 -0.22757 6 7 8 9 10 O O O O O Eigenvalues -- -0.64365 -0.61395 -0.55268 -0.52876 -0.50813 1 1 C 1S 0.16411 0.00405 0.11724 0.00856 0.02499 2 1PX 0.18165 -0.01074 -0.26768 0.44566 0.09760 3 1PY 0.13149 0.31398 0.18699 -0.01109 0.11833 4 1PZ -0.16414 -0.00021 0.06495 0.06030 -0.30179 5 2 C 1S -0.13329 0.01382 -0.12670 -0.00850 -0.04560 6 1PX 0.28626 -0.04560 -0.22750 0.27656 0.03272 7 1PY 0.08187 0.12593 -0.16608 -0.18622 0.31278 8 1PZ 0.05477 -0.26609 0.16440 -0.14190 -0.02814 9 3 C 1S 0.13329 0.01382 0.12670 -0.00850 -0.04560 10 1PX 0.28626 0.04560 -0.22750 -0.27656 -0.03272 11 1PY 0.08187 -0.12593 -0.16608 0.18622 -0.31278 12 1PZ -0.05477 -0.26609 -0.16440 -0.14190 -0.02814 13 4 C 1S -0.16411 0.00405 -0.11724 0.00856 0.02499 14 1PX 0.18165 0.01074 -0.26768 -0.44566 -0.09760 15 1PY 0.13149 -0.31398 0.18699 0.01109 -0.11833 16 1PZ 0.16414 -0.00021 -0.06495 0.06030 -0.30179 17 5 C 1S 0.25453 0.01570 0.14196 0.00071 -0.00383 18 1PX 0.07781 0.00242 -0.15132 -0.08191 -0.02091 19 1PY -0.16889 -0.18409 -0.08092 -0.07309 0.46428 20 1PZ 0.10003 0.36181 0.11026 -0.01718 0.04203 21 6 C 1S -0.25453 0.01570 -0.14196 0.00071 -0.00383 22 1PX 0.07781 -0.00242 -0.15132 0.08191 0.02091 23 1PY -0.16889 0.18409 -0.08092 0.07309 -0.46428 24 1PZ -0.10003 0.36181 -0.11026 -0.01718 0.04203 25 7 H 1S 0.02324 0.19009 0.25641 0.05748 0.11946 26 8 H 1S -0.25369 0.03057 0.11174 -0.17183 -0.07837 27 9 H 1S -0.02324 0.19009 -0.25641 0.05748 0.11946 28 10 H 1S 0.22967 0.08185 -0.06690 0.28334 0.13613 29 11 H 1S 0.05869 0.16962 0.28159 -0.20102 0.01232 30 12 H 1S -0.22967 0.08185 0.06690 0.28334 0.13613 31 13 H 1S -0.05869 0.16962 -0.28159 -0.20102 0.01232 32 14 H 1S 0.23658 0.27343 0.17102 0.01773 -0.16164 33 15 H 1S -0.23658 0.27343 -0.17102 0.01773 -0.16164 34 16 H 1S 0.25369 0.03057 -0.11174 -0.17183 -0.07837 11 12 13 14 15 O O O O O Eigenvalues -- -0.48658 -0.47824 -0.47268 -0.41842 -0.41194 1 1 C 1S 0.01581 0.01618 -0.09657 0.01724 0.03032 2 1PX 0.03480 0.35308 0.01323 -0.25183 -0.09401 3 1PY -0.04174 0.04276 0.46186 0.14921 -0.29841 4 1PZ -0.32300 0.09587 0.00620 0.00901 -0.07665 5 2 C 1S 0.06612 0.01035 -0.04033 0.03222 0.00513 6 1PX 0.09253 -0.30519 -0.03274 0.40840 0.21901 7 1PY -0.08920 -0.17862 -0.01028 -0.24846 0.37842 8 1PZ 0.39107 -0.03228 -0.28859 -0.04201 0.00602 9 3 C 1S 0.06612 -0.01035 0.04033 0.03222 0.00513 10 1PX -0.09253 -0.30519 -0.03274 -0.40840 -0.21901 11 1PY 0.08920 -0.17862 -0.01028 0.24846 -0.37842 12 1PZ 0.39107 0.03228 0.28859 -0.04201 0.00602 13 4 C 1S 0.01581 -0.01618 0.09657 0.01724 0.03032 14 1PX -0.03480 0.35308 0.01323 0.25183 0.09401 15 1PY 0.04174 0.04276 0.46186 -0.14921 0.29841 16 1PZ -0.32300 -0.09587 -0.00620 0.00901 -0.07665 17 5 C 1S -0.07104 0.03487 0.04208 -0.00521 0.02502 18 1PX -0.00523 0.27054 0.01325 0.05685 0.01996 19 1PY -0.04441 -0.01561 -0.00429 0.12366 -0.23051 20 1PZ 0.33648 0.07303 -0.28166 0.00774 -0.03072 21 6 C 1S -0.07104 -0.03487 -0.04208 -0.00521 0.02502 22 1PX 0.00523 0.27054 0.01325 -0.05685 -0.01996 23 1PY 0.04441 -0.01561 -0.00429 -0.12366 0.23051 24 1PZ 0.33648 -0.07303 0.28166 0.00774 -0.03072 25 7 H 1S -0.23253 0.09812 -0.15595 0.01569 0.20829 26 8 H 1S -0.02930 0.24710 0.00972 -0.28994 -0.23158 27 9 H 1S -0.23253 -0.09812 0.15595 0.01569 0.20829 28 10 H 1S 0.04734 0.25479 0.09806 -0.13945 -0.15184 29 11 H 1S -0.05387 -0.12838 0.21961 0.23944 -0.13655 30 12 H 1S 0.04734 -0.25479 -0.09806 -0.13945 -0.15184 31 13 H 1S -0.05387 0.12838 -0.21961 0.23944 -0.13655 32 14 H 1S 0.19574 0.07610 -0.16585 -0.05392 0.10136 33 15 H 1S 0.19574 -0.07610 0.16585 -0.05392 0.10136 34 16 H 1S -0.02930 -0.24710 -0.00972 -0.28994 -0.23158 16 17 18 19 20 O O V V V Eigenvalues -- -0.40131 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S 0.00209 0.00040 0.00801 -0.01872 -0.11417 2 1PX -0.03371 -0.21459 0.01083 0.06292 0.04700 3 1PY -0.00968 -0.00022 -0.00889 0.02149 0.23713 4 1PZ 0.38141 0.00606 -0.01528 0.47163 0.17646 5 2 C 1S -0.01653 0.00367 -0.02053 0.11116 -0.05671 6 1PX 0.04216 0.03700 -0.00982 0.07406 -0.13608 7 1PY -0.00201 0.04314 -0.01874 0.13694 0.54033 8 1PZ -0.33764 0.03777 -0.03028 0.30824 0.19250 9 3 C 1S 0.01653 -0.00367 -0.02053 0.11116 0.05671 10 1PX 0.04216 0.03700 0.00982 -0.07406 -0.13608 11 1PY -0.00201 0.04314 0.01874 -0.13694 0.54033 12 1PZ 0.33764 -0.03777 -0.03028 0.30824 -0.19250 13 4 C 1S -0.00209 -0.00040 0.00801 -0.01872 0.11417 14 1PX -0.03371 -0.21459 -0.01083 -0.06292 0.04700 15 1PY -0.00968 -0.00022 0.00889 -0.02149 0.23713 16 1PZ -0.38141 -0.00606 -0.01528 0.47163 -0.17646 17 5 C 1S -0.00561 0.00022 0.00086 -0.09782 -0.01335 18 1PX -0.03387 0.62765 0.69165 0.02971 -0.00865 19 1PY 0.02430 0.00597 0.00143 0.10372 0.11250 20 1PZ 0.33267 0.00769 -0.00007 0.27048 0.02614 21 6 C 1S 0.00561 -0.00022 0.00086 -0.09782 0.01335 22 1PX -0.03387 0.62765 -0.69165 -0.02971 -0.00865 23 1PY 0.02430 0.00597 -0.00143 -0.10372 0.11250 24 1PZ -0.33267 -0.00769 -0.00007 0.27048 -0.02614 25 7 H 1S -0.24248 0.00098 -0.00175 0.14612 0.07998 26 8 H 1S -0.03857 -0.04046 0.00443 0.00869 -0.00181 27 9 H 1S 0.24248 -0.00098 -0.00175 0.14612 -0.07998 28 10 H 1S -0.06503 -0.18921 0.11214 0.00745 -0.03376 29 11 H 1S 0.04333 0.13324 -0.08203 -0.01068 -0.13894 30 12 H 1S 0.06503 0.18921 0.11214 0.00745 0.03376 31 13 H 1S -0.04333 -0.13324 -0.08203 -0.01068 0.13894 32 14 H 1S 0.24169 0.00392 0.00197 -0.15880 0.07879 33 15 H 1S -0.24169 -0.00392 0.00197 -0.15880 -0.07879 34 16 H 1S 0.03857 0.04046 0.00443 0.00869 0.00181 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21339 1 1 C 1S -0.01161 -0.25471 -0.14202 0.01945 0.01437 2 1PX 0.08484 0.11225 0.12963 0.27953 0.39627 3 1PY -0.03715 0.41642 0.27218 -0.15416 -0.13024 4 1PZ 0.43491 -0.04388 -0.12543 -0.05003 -0.01458 5 2 C 1S 0.20440 0.12859 0.19090 -0.10866 -0.02810 6 1PX 0.24139 0.10146 0.30785 0.08682 0.14620 7 1PY -0.06030 0.12878 -0.16478 0.22132 0.08918 8 1PZ 0.25418 0.23925 0.08551 -0.21059 -0.07364 9 3 C 1S -0.20440 0.12859 -0.19090 0.10866 -0.02810 10 1PX 0.24139 -0.10146 0.30785 0.08682 -0.14620 11 1PY -0.06030 -0.12878 -0.16478 0.22132 -0.08918 12 1PZ -0.25418 0.23925 -0.08551 0.21059 -0.07364 13 4 C 1S 0.01161 -0.25471 0.14202 -0.01945 0.01437 14 1PX 0.08484 -0.11225 0.12963 0.27953 -0.39627 15 1PY -0.03715 -0.41642 0.27218 -0.15416 0.13024 16 1PZ -0.43491 -0.04388 0.12543 0.05003 -0.01458 17 5 C 1S 0.17032 0.16453 -0.10555 -0.05463 -0.03590 18 1PX -0.00798 0.03335 -0.01199 -0.02564 0.08540 19 1PY -0.18049 -0.12657 0.29049 -0.17868 0.02393 20 1PZ -0.22474 -0.28731 0.15665 0.03088 0.01972 21 6 C 1S -0.17032 0.16453 0.10555 0.05463 -0.03590 22 1PX -0.00798 -0.03335 -0.01199 -0.02564 -0.08540 23 1PY -0.18049 0.12657 0.29049 -0.17868 -0.02393 24 1PZ 0.22474 -0.28731 -0.15665 -0.03088 0.01972 25 7 H 1S -0.03355 0.01094 0.09422 0.23181 -0.12375 26 8 H 1S 0.11207 0.03990 0.18312 0.22332 0.18766 27 9 H 1S 0.03355 0.01094 -0.09422 -0.23181 -0.12375 28 10 H 1S -0.00866 -0.10248 -0.16308 -0.22857 -0.33461 29 11 H 1S 0.07346 -0.06490 0.00768 0.28997 0.34283 30 12 H 1S 0.00866 -0.10248 0.16308 0.22857 -0.33461 31 13 H 1S -0.07346 -0.06490 -0.00768 -0.28997 0.34283 32 14 H 1S -0.05039 0.05800 0.13514 -0.07800 0.02183 33 15 H 1S 0.05039 0.05800 -0.13514 0.07800 0.02183 34 16 H 1S -0.11207 0.03990 -0.18312 -0.22332 0.18766 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23396 0.23762 1 1 C 1S -0.12628 -0.04564 0.28334 -0.06867 -0.03489 2 1PX 0.08974 0.32026 0.07888 -0.14496 0.02957 3 1PY -0.10842 -0.00228 0.02306 -0.03669 -0.19787 4 1PZ -0.02097 -0.04423 0.01996 0.15806 0.03646 5 2 C 1S -0.12864 0.01852 -0.05141 0.03188 0.14527 6 1PX -0.17710 -0.24667 -0.02542 0.22769 -0.06627 7 1PY -0.16270 -0.09181 -0.01828 0.15379 0.03530 8 1PZ 0.21187 0.23707 -0.08491 -0.07570 -0.14673 9 3 C 1S -0.12864 -0.01852 0.05141 0.03188 -0.14527 10 1PX 0.17710 -0.24667 -0.02542 -0.22769 -0.06627 11 1PY 0.16270 -0.09181 -0.01828 -0.15379 0.03530 12 1PZ 0.21187 -0.23707 0.08491 -0.07570 0.14673 13 4 C 1S -0.12628 0.04564 -0.28334 -0.06867 0.03489 14 1PX -0.08974 0.32026 0.07888 0.14496 0.02957 15 1PY 0.10842 -0.00228 0.02306 0.03669 -0.19787 16 1PZ -0.02097 0.04423 -0.01996 0.15806 -0.03646 17 5 C 1S -0.14903 -0.04683 0.43924 -0.23761 0.07788 18 1PX 0.01709 -0.02637 -0.00939 -0.02527 -0.00679 19 1PY 0.10437 0.01210 0.26892 0.19473 0.32219 20 1PZ -0.15993 0.02590 0.01111 -0.16102 -0.32289 21 6 C 1S -0.14903 0.04683 -0.43924 -0.23761 -0.07788 22 1PX -0.01709 -0.02637 -0.00939 0.02527 -0.00679 23 1PY -0.10437 0.01210 0.26892 -0.19473 0.32219 24 1PZ -0.15993 -0.02590 -0.01111 -0.16102 0.32289 25 7 H 1S 0.37400 -0.27110 0.00225 -0.19425 0.19179 26 8 H 1S -0.12390 -0.26840 0.01054 0.19566 -0.14793 27 9 H 1S 0.37400 0.27110 -0.00225 -0.19425 -0.19179 28 10 H 1S 0.03752 -0.25118 -0.25723 0.18226 0.06409 29 11 H 1S 0.21551 0.23384 -0.16133 -0.03312 0.16145 30 12 H 1S 0.03752 0.25118 0.25723 0.18226 -0.06409 31 13 H 1S 0.21551 -0.23384 0.16133 -0.03312 -0.16145 32 14 H 1S 0.28719 0.02351 -0.20967 0.36664 0.32579 33 15 H 1S 0.28719 -0.02351 0.20967 0.36664 -0.32579 34 16 H 1S -0.12390 0.26840 -0.01054 0.19566 0.14793 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24683 1 1 C 1S 0.37871 -0.10720 0.07046 0.30950 2 1PX 0.07790 0.00694 -0.09394 0.03938 3 1PY 0.19440 0.06671 0.02670 0.17987 4 1PZ 0.04372 0.05305 -0.08499 0.02556 5 2 C 1S -0.00606 0.38474 -0.36162 0.11588 6 1PX -0.08188 -0.07709 0.25846 -0.03486 7 1PY -0.06557 0.00168 -0.10405 -0.05649 8 1PZ -0.01827 -0.10917 0.09245 -0.10917 9 3 C 1S -0.00606 -0.38474 -0.36162 -0.11588 10 1PX 0.08188 -0.07709 -0.25846 -0.03486 11 1PY 0.06557 0.00168 0.10405 -0.05649 12 1PZ -0.01827 0.10917 0.09245 0.10917 13 4 C 1S 0.37871 0.10720 0.07046 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0.34701 0.00407 24 1PZ -0.37395 0.01715 0.38724 -0.46654 0.00578 25 7 H 1S 0.03533 -0.01135 -0.03420 -0.05110 -0.00980 26 8 H 1S 0.00030 0.00793 0.00157 0.00635 0.50636 27 9 H 1S -0.01011 0.00092 0.01057 0.00311 0.51238 28 10 H 1S 0.50233 0.77548 0.31170 -0.10182 0.00228 29 11 H 1S 0.50839 -0.55147 0.63038 0.08182 -0.00942 30 12 H 1S 0.00074 -0.00859 -0.00107 0.00324 -0.00161 31 13 H 1S 0.00648 0.00354 -0.00488 -0.00095 0.03355 32 14 H 1S 0.04599 -0.00198 -0.05138 0.06768 0.00915 33 15 H 1S -0.02031 0.00393 0.01888 -0.02249 0.03288 34 16 H 1S -0.00901 0.00658 0.00436 0.01294 0.00274 6 7 8 9 10 6 1PX 1.10780 7 1PY 0.03649 1.01236 8 1PZ -0.03218 -0.04214 1.03961 9 3 C 1S 0.21071 -0.38705 0.01661 1.08548 10 1PX -0.11635 0.35144 -0.00312 0.02850 1.10780 11 1PY 0.35144 -0.55208 0.00782 -0.01297 0.03649 12 1PZ 0.00312 -0.00782 0.08801 -0.03553 0.03218 13 4 C 1S 0.01164 0.00649 -0.00607 0.20021 -0.11346 14 1PX 0.00187 -0.00558 -0.01208 0.09971 0.02458 15 1PY -0.00825 0.01488 0.00654 0.25186 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0.00000 0.00000 0.86095 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 0.86747 32 14 H 1S 0.00000 0.86798 33 15 H 1S 0.00000 0.00000 0.86798 34 16 H 1S 0.00000 0.00000 0.00000 0.86756 Gross orbital populations: 1 1 1 C 1S 1.08174 2 1PX 1.13344 3 1PY 1.05107 4 1PZ 0.98993 5 2 C 1S 1.08548 6 1PX 1.10780 7 1PY 1.01236 8 1PZ 1.03961 9 3 C 1S 1.08548 10 1PX 1.10780 11 1PY 1.01236 12 1PZ 1.03961 13 4 C 1S 1.08174 14 1PX 1.13344 15 1PY 1.05107 16 1PZ 0.98993 17 5 C 1S 1.10973 18 1PX 1.01809 19 1PY 0.99986 20 1PZ 1.02897 21 6 C 1S 1.10973 22 1PX 1.01809 23 1PY 0.99986 24 1PZ 1.02897 25 7 H 1S 0.87797 26 8 H 1S 0.86756 27 9 H 1S 0.87797 28 10 H 1S 0.86095 29 11 H 1S 0.86747 30 12 H 1S 0.86095 31 13 H 1S 0.86747 32 14 H 1S 0.86798 33 15 H 1S 0.86798 34 16 H 1S 0.86756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256182 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245251 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256182 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156640 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 0.877968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860947 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 0.867467 0.000000 0.000000 0.000000 14 H 0.000000 0.867982 0.000000 0.000000 15 H 0.000000 0.000000 0.867982 0.000000 16 H 0.000000 0.000000 0.000000 0.867564 Mulliken charges: 1 1 C -0.256182 2 C -0.245251 3 C -0.245251 4 C -0.256182 5 C -0.156640 6 C -0.156640 7 H 0.122032 8 H 0.132436 9 H 0.122032 10 H 0.139053 11 H 0.132533 12 H 0.139053 13 H 0.132533 14 H 0.132018 15 H 0.132018 16 H 0.132436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C 0.009217 3 C 0.009217 4 C 0.015404 5 C -0.024622 6 C -0.024622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3719 Tot= 0.3719 N-N= 1.464408923780D+02 E-N=-2.509564792978D+02 KE=-2.116781419285D+01 Symmetry A KE=-1.165899831132D+01 Symmetry B KE=-9.508815881526D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074179 -1.102618 2 O -0.949950 -0.977680 3 O -0.943736 -0.961596 4 O -0.789577 -0.800029 5 O -0.765570 -0.783395 6 O -0.643649 -0.666743 7 O -0.613950 -0.609345 8 O -0.552678 -0.577871 9 O -0.528763 -0.535109 10 O -0.508133 -0.473783 11 O -0.486576 -0.479547 12 O -0.478238 -0.493915 13 O -0.472677 -0.473795 14 O -0.418417 -0.440218 15 O -0.411935 -0.427255 16 O -0.401312 -0.410101 17 O -0.345591 -0.370908 18 V 0.055737 -0.251854 19 V 0.151711 -0.185173 20 V 0.153775 -0.180237 21 V 0.169450 -0.180532 22 V 0.173652 -0.189192 23 V 0.182565 -0.194476 24 V 0.209040 -0.223871 25 V 0.213391 -0.229231 26 V 0.218704 -0.234928 27 V 0.224110 -0.217978 28 V 0.228373 -0.225433 29 V 0.233955 -0.211888 30 V 0.237620 -0.187503 31 V 0.239433 -0.235674 32 V 0.241703 -0.235130 33 V 0.244134 -0.229701 34 V 0.246828 -0.202487 Total kinetic energy from orbitals=-2.116781419285D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000022272 -0.000008468 0.000019524 2 6 -0.000041000 -0.000020871 -0.000001982 3 6 0.000041000 0.000020871 -0.000001982 4 6 -0.000022272 0.000008468 0.000019524 5 6 0.000004501 0.000040205 -0.000020727 6 6 -0.000004501 -0.000040205 -0.000020727 7 1 -0.000014264 -0.000005209 -0.000012712 8 1 0.000013069 -0.000002316 0.000011300 9 1 0.000014264 0.000005209 -0.000012712 10 1 0.000012756 -0.000006421 0.000001980 11 1 -0.000024330 0.000018770 -0.000009062 12 1 -0.000012756 0.000006421 0.000001980 13 1 0.000024330 -0.000018770 -0.000009062 14 1 0.000002938 -0.000022049 0.000011678 15 1 -0.000002938 0.000022049 0.000011678 16 1 -0.000013069 0.000002316 0.000011300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041000 RMS 0.000017909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028934 RMS 0.000008279 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 --- 0.00522 0.00553 0.01259 0.01383 0.01862 Eigenvalues --- 0.02969 0.03051 0.04115 0.04160 0.04851 Eigenvalues --- 0.05227 0.05738 0.05893 0.07451 0.08026 Eigenvalues --- 0.08030 0.09443 0.09445 0.09525 0.11825 Eigenvalues --- 0.12199 0.15997 0.15999 0.18679 0.18996 Eigenvalues --- 0.21977 0.27962 0.27962 0.28092 0.31498 Eigenvalues --- 0.31899 0.32550 0.32550 0.32831 0.32831 Eigenvalues --- 0.32910 0.32910 0.33167 0.33167 0.34991 Eigenvalues --- 0.34991 0.55662 RFO step: Lambda=-4.39671751D-08 EMin= 5.22281502D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012861 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.34D-14 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 0.00000 0.00000 0.00001 0.00001 2.90477 R2 2.83618 0.00000 0.00000 -0.00001 -0.00001 2.83616 R3 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R4 2.09349 0.00003 0.00000 0.00009 0.00009 2.09358 R5 2.90001 -0.00001 0.00000 -0.00006 -0.00006 2.89995 R6 2.09209 -0.00001 0.00000 -0.00004 -0.00004 2.09205 R7 2.08759 0.00002 0.00000 0.00005 0.00005 2.08764 R8 2.90475 0.00000 0.00000 0.00001 0.00001 2.90477 R9 2.08759 0.00002 0.00000 0.00005 0.00005 2.08764 R10 2.09209 -0.00001 0.00000 -0.00004 -0.00004 2.09205 R11 2.83618 0.00000 0.00000 -0.00001 -0.00001 2.83616 R12 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R13 2.09349 0.00003 0.00000 0.00009 0.00009 2.09358 R14 2.52653 -0.00001 0.00000 -0.00002 -0.00002 2.52651 R15 2.05690 0.00002 0.00000 0.00006 0.00006 2.05696 R16 2.05690 0.00002 0.00000 0.00006 0.00006 2.05696 A1 1.96380 0.00000 0.00000 -0.00005 -0.00005 1.96375 A2 1.91684 0.00000 0.00000 0.00001 0.00001 1.91685 A3 1.91471 -0.00001 0.00000 -0.00009 -0.00009 1.91462 A4 1.89562 0.00000 0.00000 -0.00005 -0.00005 1.89557 A5 1.92039 0.00001 0.00000 0.00009 0.00009 1.92048 A6 1.84887 0.00001 0.00000 0.00009 0.00009 1.84896 A7 1.93534 0.00000 0.00000 -0.00008 -0.00008 1.93526 A8 1.91186 0.00000 0.00000 -0.00001 -0.00001 1.91185 A9 1.92148 0.00000 0.00000 0.00000 0.00000 1.92149 A10 1.91299 0.00000 0.00000 0.00002 0.00002 1.91300 A11 1.92470 -0.00001 0.00000 -0.00005 -0.00005 1.92464 A12 1.85580 0.00001 0.00000 0.00013 0.00013 1.85593 A13 1.93534 0.00000 0.00000 -0.00008 -0.00008 1.93526 A14 1.92470 -0.00001 0.00000 -0.00005 -0.00005 1.92464 A15 1.91299 0.00000 0.00000 0.00002 0.00002 1.91300 A16 1.92148 0.00000 0.00000 0.00000 0.00000 1.92149 A17 1.91186 0.00000 0.00000 -0.00001 -0.00001 1.91185 A18 1.85580 0.00001 0.00000 0.00013 0.00013 1.85593 A19 1.96380 0.00000 0.00000 -0.00005 -0.00005 1.96375 A20 1.91684 0.00000 0.00000 0.00001 0.00001 1.91685 A21 1.91471 -0.00001 0.00000 -0.00009 -0.00009 1.91462 A22 1.89562 0.00000 0.00000 -0.00005 -0.00005 1.89557 A23 1.92039 0.00001 0.00000 0.00009 0.00009 1.92048 A24 1.84887 0.00001 0.00000 0.00009 0.00009 1.84896 A25 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A26 2.00593 -0.00001 0.00000 -0.00008 -0.00008 2.00586 A27 2.12328 0.00001 0.00000 0.00009 0.00009 2.12337 A28 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A29 2.00593 -0.00001 0.00000 -0.00008 -0.00008 2.00586 A30 2.12328 0.00001 0.00000 0.00009 0.00009 2.12337 D1 -0.77132 0.00000 0.00000 -0.00022 -0.00022 -0.77155 D2 1.34229 0.00000 0.00000 -0.00026 -0.00026 1.34203 D3 -2.90611 0.00000 0.00000 -0.00011 -0.00011 -2.90622 D4 1.34249 -0.00001 0.00000 -0.00031 -0.00031 1.34219 D5 -2.82708 -0.00001 0.00000 -0.00034 -0.00034 -2.82743 D6 -0.79229 0.00000 0.00000 -0.00019 -0.00019 -0.79248 D7 -2.91532 0.00000 0.00000 -0.00024 -0.00024 -2.91556 D8 -0.80171 0.00000 0.00000 -0.00028 -0.00028 -0.80199 D9 1.23308 0.00000 0.00000 -0.00013 -0.00013 1.23295 D10 0.27753 0.00000 0.00000 0.00020 0.00020 0.27774 D11 -2.87997 0.00000 0.00000 0.00011 0.00011 -2.87986 D12 -1.84838 0.00000 0.00000 0.00025 0.00025 -1.84813 D13 1.27731 0.00000 0.00000 0.00016 0.00016 1.27746 D14 2.41834 -0.00001 0.00000 0.00012 0.00012 2.41846 D15 -0.73916 -0.00001 0.00000 0.00003 0.00003 -0.73914 D16 1.03491 0.00000 0.00000 0.00024 0.00024 1.03516 D17 -3.11536 0.00000 0.00000 0.00016 0.00016 -3.11520 D18 -1.07803 0.00000 0.00000 0.00029 0.00029 -1.07774 D19 -1.07803 0.00000 0.00000 0.00029 0.00029 -1.07774 D20 1.05488 0.00000 0.00000 0.00021 0.00021 1.05509 D21 3.09221 0.00001 0.00000 0.00034 0.00034 3.09255 D22 -3.11536 0.00000 0.00000 0.00016 0.00016 -3.11520 D23 -0.98244 0.00000 0.00000 0.00008 0.00008 -0.98236 D24 1.05488 0.00000 0.00000 0.00021 0.00021 1.05509 D25 -0.77132 0.00000 0.00000 -0.00022 -0.00022 -0.77155 D26 1.34249 -0.00001 0.00000 -0.00031 -0.00031 1.34219 D27 -2.91532 0.00000 0.00000 -0.00024 -0.00024 -2.91556 D28 -2.90611 0.00000 0.00000 -0.00011 -0.00011 -2.90622 D29 -0.79229 0.00000 0.00000 -0.00019 -0.00019 -0.79248 D30 1.23308 0.00000 0.00000 -0.00013 -0.00013 1.23295 D31 1.34229 0.00000 0.00000 -0.00026 -0.00026 1.34203 D32 -2.82708 -0.00001 0.00000 -0.00034 -0.00034 -2.82743 D33 -0.80171 0.00000 0.00000 -0.00028 -0.00028 -0.80199 D34 0.27753 0.00000 0.00000 0.00020 0.00020 0.27774 D35 -2.87997 0.00000 0.00000 0.00011 0.00011 -2.87986 D36 -1.84838 0.00000 0.00000 0.00025 0.00025 -1.84813 D37 1.27731 0.00000 0.00000 0.00016 0.00016 1.27746 D38 2.41834 -0.00001 0.00000 0.00012 0.00012 2.41846 D39 -0.73916 -0.00001 0.00000 0.00003 0.00003 -0.73914 D40 -0.02527 -0.00001 0.00000 -0.00020 -0.00020 -0.02548 D41 3.13327 0.00000 0.00000 -0.00010 -0.00010 3.13316 D42 3.13327 0.00000 0.00000 -0.00010 -0.00010 3.13316 D43 0.00862 0.00000 0.00000 0.00000 0.00000 0.00862 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.198301D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1105 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1078 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5371 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1105 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1078 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5174 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8271 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.7048 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.611 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0303 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8866 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5417 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0928 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.606 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.277 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3297 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8866 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.277 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.606 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0928 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5417 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3297 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5174 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8271 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.7048 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.611 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0303 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9323 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4071 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9315 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6549 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4071 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9315 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6549 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.1935 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.9073 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.5078 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.9193 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.9799 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.395 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.0355 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9347 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6502 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.9014 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -165.0101 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.9043 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.1842 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5605 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.351 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.2961 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.4969 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7668 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7668 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.4402 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.1704 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.4969 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.2899 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4402 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.1935 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.9193 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0355 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.5078 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.395 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.6502 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.9073 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -161.9799 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9347 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.9014 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0101 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.9043 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1842 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.5605 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.351 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.448 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.523 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.523 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004892 1.494904 0.054284 2 6 0 -0.362427 0.676321 -1.193821 3 6 0 0.362427 -0.676321 -1.193821 4 6 0 -0.004892 -1.494904 0.054284 5 6 0 0.004892 -0.668472 1.307054 6 6 0 -0.004892 0.668472 1.307054 7 1 0 0.112420 -1.244647 -2.107539 8 1 0 -1.456843 0.511305 -1.219571 9 1 0 -0.112420 1.244647 -2.107539 10 1 0 1.015442 1.938179 -0.069975 11 1 0 -0.691599 2.350090 0.158409 12 1 0 -1.015442 -1.938179 -0.069975 13 1 0 0.691599 -2.350090 0.158409 14 1 0 0.005078 -1.239715 2.233573 15 1 0 -0.005078 1.239715 2.233573 16 1 0 1.456843 -0.511305 -1.219571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537130 0.000000 3 C 2.529786 1.534618 0.000000 4 C 2.989824 2.529786 1.537130 0.000000 5 C 2.499926 2.863174 2.526315 1.500839 0.000000 6 C 1.500839 2.526315 2.863174 2.499926 1.336980 7 H 3.491444 2.179559 1.104707 2.179419 3.464532 8 H 2.174130 1.107086 2.172754 2.784913 3.148393 9 H 2.179419 1.104707 2.179559 3.491444 3.915767 10 H 1.110470 2.180330 2.919772 3.583655 3.116416 11 H 1.107829 2.176783 3.478313 3.907222 3.303968 12 H 3.583655 2.919772 2.180330 1.110470 2.132943 13 H 3.907222 3.478313 2.176783 1.107829 2.149137 14 H 3.496776 3.943765 3.491725 2.194202 1.088465 15 H 2.194202 3.491725 3.943765 3.496776 2.121253 16 H 2.784913 2.172754 1.107086 2.174130 2.918338 6 7 8 9 10 6 C 0.000000 7 H 3.915767 0.000000 8 H 2.918338 2.516832 0.000000 9 H 3.464532 2.499427 1.770240 0.000000 10 H 2.132943 3.885550 3.077293 2.429964 0.000000 11 H 2.149137 4.324708 2.421891 2.586885 1.770824 12 H 3.116416 2.429964 2.741601 3.885550 4.376145 13 H 3.303968 2.586885 3.834347 4.324708 4.306540 14 H 2.121253 4.342442 4.138537 5.003110 4.052922 15 H 1.088465 5.003110 3.816072 4.342442 2.614507 16 H 3.148393 1.770240 3.087928 2.516832 2.741601 11 12 13 14 15 11 H 0.000000 12 H 4.306540 0.000000 13 H 4.899482 1.770824 0.000000 14 H 4.204565 2.614507 2.451642 0.000000 15 H 2.451642 4.052922 4.204565 2.479451 0.000000 16 H 3.834347 3.077293 2.421891 3.816072 4.138537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004892 1.494904 0.054284 2 6 0 -0.362427 0.676321 -1.193821 3 6 0 0.362427 -0.676321 -1.193821 4 6 0 -0.004892 -1.494904 0.054284 5 6 0 0.004892 -0.668472 1.307054 6 6 0 -0.004892 0.668472 1.307054 7 1 0 0.112420 -1.244647 -2.107539 8 1 0 -1.456843 0.511305 -1.219571 9 1 0 -0.112420 1.244647 -2.107539 10 1 0 1.015442 1.938179 -0.069975 11 1 0 -0.691599 2.350090 0.158409 12 1 0 -1.015442 -1.938179 -0.069975 13 1 0 0.691599 -2.350090 0.158409 14 1 0 0.005078 -1.239715 2.233573 15 1 0 -0.005078 1.239715 2.233573 16 1 0 1.456843 -0.511305 -1.219571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111695 4.5412146 2.5446280 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|NU414|20-Jan-2017|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,0.004892,1.494904,0.054284|C,-0.3624 27,0.676321,-1.193821|C,0.362427,-0.676321,-1.193821|C,-0.004892,-1.49 4904,0.054284|C,0.004892,-0.668472,1.307054|C,-0.004892,0.668472,1.307 054|H,0.11242,-1.244647,-2.107539|H,-1.456843,0.511305,-1.219571|H,-0. 11242,1.244647,-2.107539|H,1.015442,1.938179,-0.069975|H,-0.691599,2.3 5009,0.158409|H,-1.015442,-1.938179,-0.069975|H,0.691599,-2.35009,0.15 8409|H,0.005078,-1.239715,2.233573|H,-0.005078,1.239715,2.233573|H,1.4 56843,-0.511305,-1.219571||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00 61851|RMSD=8.569e-009|RMSF=1.791e-005|Dipole=0.,0.,-0.1463248|PG=C02 [ X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 16:01:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\cyclohexenejmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.004892,1.494904,0.054284 C,0,-0.362427,0.676321,-1.193821 C,0,0.362427,-0.676321,-1.193821 C,0,-0.004892,-1.494904,0.054284 C,0,0.004892,-0.668472,1.307054 C,0,-0.004892,0.668472,1.307054 H,0,0.11242,-1.244647,-2.107539 H,0,-1.456843,0.511305,-1.219571 H,0,-0.11242,1.244647,-2.107539 H,0,1.015442,1.938179,-0.069975 H,0,-0.691599,2.35009,0.158409 H,0,-1.015442,-1.938179,-0.069975 H,0,0.691599,-2.35009,0.158409 H,0,0.005078,-1.239715,2.233573 H,0,-0.005078,1.239715,2.233573 H,0,1.456843,-0.511305,-1.219571 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1105 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1078 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1047 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1105 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1078 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.337 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5174 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8271 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.7048 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.611 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.0303 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.9323 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8866 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5417 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.0928 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.606 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.277 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3297 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8866 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.277 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.606 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.0928 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.5417 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 106.3297 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5174 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.8271 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.7048 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.611 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.0303 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9323 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.4071 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 114.9315 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 121.6549 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4071 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 114.9315 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 121.6549 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.1935 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 76.9073 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -166.5078 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 76.9193 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -161.9799 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -45.395 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -167.0355 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -45.9347 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 70.6502 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 15.9014 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -165.0101 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -105.9043 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 73.1842 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 138.5605 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -42.351 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 59.2961 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -178.4969 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -61.7668 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -61.7668 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 60.4402 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 177.1704 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -178.4969 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -56.2899 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 60.4402 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -44.1935 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 76.9193 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -167.0355 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -166.5078 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -45.395 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 70.6502 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 76.9073 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -161.9799 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -45.9347 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 15.9014 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -165.0101 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -105.9043 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 73.1842 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 138.5605 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) -42.351 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -1.448 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) 179.523 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 179.523 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004892 1.494904 0.054284 2 6 0 -0.362427 0.676321 -1.193821 3 6 0 0.362427 -0.676321 -1.193821 4 6 0 -0.004892 -1.494904 0.054284 5 6 0 0.004892 -0.668472 1.307054 6 6 0 -0.004892 0.668472 1.307054 7 1 0 0.112420 -1.244647 -2.107539 8 1 0 -1.456843 0.511305 -1.219571 9 1 0 -0.112420 1.244647 -2.107539 10 1 0 1.015442 1.938179 -0.069975 11 1 0 -0.691599 2.350090 0.158409 12 1 0 -1.015442 -1.938179 -0.069975 13 1 0 0.691599 -2.350090 0.158409 14 1 0 0.005078 -1.239715 2.233573 15 1 0 -0.005078 1.239715 2.233573 16 1 0 1.456843 -0.511305 -1.219571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537130 0.000000 3 C 2.529786 1.534618 0.000000 4 C 2.989824 2.529786 1.537130 0.000000 5 C 2.499926 2.863174 2.526315 1.500839 0.000000 6 C 1.500839 2.526315 2.863174 2.499926 1.336980 7 H 3.491444 2.179559 1.104707 2.179419 3.464532 8 H 2.174130 1.107086 2.172754 2.784913 3.148393 9 H 2.179419 1.104707 2.179559 3.491444 3.915767 10 H 1.110470 2.180330 2.919772 3.583655 3.116416 11 H 1.107829 2.176783 3.478313 3.907222 3.303968 12 H 3.583655 2.919772 2.180330 1.110470 2.132943 13 H 3.907222 3.478313 2.176783 1.107829 2.149137 14 H 3.496776 3.943765 3.491725 2.194202 1.088465 15 H 2.194202 3.491725 3.943765 3.496776 2.121253 16 H 2.784913 2.172754 1.107086 2.174130 2.918338 6 7 8 9 10 6 C 0.000000 7 H 3.915767 0.000000 8 H 2.918338 2.516832 0.000000 9 H 3.464532 2.499427 1.770240 0.000000 10 H 2.132943 3.885550 3.077293 2.429964 0.000000 11 H 2.149137 4.324708 2.421891 2.586885 1.770824 12 H 3.116416 2.429964 2.741601 3.885550 4.376145 13 H 3.303968 2.586885 3.834347 4.324708 4.306540 14 H 2.121253 4.342442 4.138537 5.003110 4.052922 15 H 1.088465 5.003110 3.816072 4.342442 2.614507 16 H 3.148393 1.770240 3.087928 2.516832 2.741601 11 12 13 14 15 11 H 0.000000 12 H 4.306540 0.000000 13 H 4.899482 1.770824 0.000000 14 H 4.204565 2.614507 2.451642 0.000000 15 H 2.451642 4.052922 4.204565 2.479451 0.000000 16 H 3.834347 3.077293 2.421891 3.816072 4.138537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004892 1.494904 0.054284 2 6 0 -0.362427 0.676321 -1.193821 3 6 0 0.362427 -0.676321 -1.193821 4 6 0 -0.004892 -1.494904 0.054284 5 6 0 0.004892 -0.668472 1.307054 6 6 0 -0.004892 0.668472 1.307054 7 1 0 0.112420 -1.244647 -2.107539 8 1 0 -1.456843 0.511305 -1.219571 9 1 0 -0.112420 1.244647 -2.107539 10 1 0 1.015442 1.938179 -0.069975 11 1 0 -0.691599 2.350090 0.158409 12 1 0 -1.015442 -1.938179 -0.069975 13 1 0 0.691599 -2.350090 0.158409 14 1 0 0.005078 -1.239715 2.233573 15 1 0 -0.005078 1.239715 2.233573 16 1 0 1.456843 -0.511305 -1.219571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111695 4.5412146 2.5446280 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.009244540242 2.824959154955 0.102581975560 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 -0.684887773163 1.278061467919 -2.255994659526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.684887773163 -1.278061467919 -2.255994659526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.009244540242 -2.824959154955 0.102581975560 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 0.009244540242 -1.263229007502 2.469974183055 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 -0.009244540242 1.263229007502 2.469974183055 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 0.212443011859 -2.352041962118 -3.982671442214 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 -2.753034288612 0.966226420375 -2.304655107447 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 -0.212443011859 2.352041962118 -3.982671442214 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 1.918907283830 3.662627506510 -0.132233503987 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 -1.306932703778 4.441026487633 0.299349709146 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 -1.918907283830 -3.662627506510 -0.132233503987 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 1.306932703778 -4.441026487633 0.299349709146 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 0.009596029303 -2.342721832830 4.220841349970 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 -0.009596029303 2.342721832830 4.220841349970 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 2.753034288612 -0.966226420375 -2.304655107447 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 17 symmetry adapted cartesian basis functions of A symmetry. There are 17 symmetry adapted cartesian basis functions of B symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 17 symmetry adapted basis functions of B symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4408923780 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nu414\Desktop\TranStates Lab\task 1\cyclohexenejmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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) = -0.618505369860E-02 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9997 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=878752. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 27 RMS=2.69D-01 Max=3.42D+00 NDo= 27 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=3.61D-02 Max=1.87D-01 NDo= 27 LinEq1: Iter= 2 NonCon= 27 RMS=7.28D-03 Max=5.72D-02 NDo= 27 LinEq1: Iter= 3 NonCon= 27 RMS=9.39D-04 Max=4.95D-03 NDo= 27 LinEq1: Iter= 4 NonCon= 27 RMS=1.05D-04 Max=4.47D-04 NDo= 27 LinEq1: Iter= 5 NonCon= 27 RMS=1.69D-05 Max=8.32D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 26 RMS=2.21D-06 Max=1.13D-05 NDo= 27 LinEq1: Iter= 7 NonCon= 7 RMS=2.73D-07 Max=1.30D-06 NDo= 27 LinEq1: Iter= 8 NonCon= 2 RMS=3.16D-08 Max=1.32D-07 NDo= 27 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.74D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94995 -0.94374 -0.78958 -0.76557 Alpha occ. eigenvalues -- -0.64365 -0.61395 -0.55268 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48658 -0.47824 -0.47268 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40131 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94995 -0.94374 -0.78958 -0.76557 1 1 C 1S 0.35177 0.47038 0.01435 0.37327 -0.06236 2 1PX -0.00981 -0.01472 0.01557 0.01646 -0.08659 3 1PY -0.09924 0.01143 -0.01683 0.14695 -0.02063 4 1PZ -0.01019 0.00210 0.18625 0.02903 -0.26158 5 2 C 1S 0.37250 0.22645 -0.36347 -0.20708 0.36619 6 1PX 0.04544 -0.00267 -0.03127 -0.00644 -0.12962 7 1PY -0.04278 0.15051 0.06181 0.15555 0.15575 8 1PZ 0.07605 0.07420 0.06412 0.15982 -0.05115 9 3 C 1S 0.37250 -0.22645 -0.36347 -0.20708 -0.36619 10 1PX -0.04544 -0.00267 0.03127 0.00644 -0.12962 11 1PY 0.04278 0.15051 -0.06181 -0.15555 0.15575 12 1PZ 0.07605 -0.07420 0.06412 0.15982 0.05115 13 4 C 1S 0.35177 -0.47038 0.01435 0.37327 0.06236 14 1PX 0.00981 -0.01472 -0.01557 -0.01646 -0.08659 15 1PY 0.09924 0.01143 0.01683 -0.14695 -0.02063 16 1PZ -0.01019 -0.00210 0.18625 0.02903 0.26158 17 5 C 1S 0.33878 -0.20505 0.45366 -0.18041 0.25647 18 1PX -0.00043 -0.00218 -0.00342 -0.00213 -0.02826 19 1PY 0.06342 0.16391 0.13831 -0.22839 -0.19131 20 1PZ -0.09560 0.08122 0.05784 -0.17468 0.01225 21 6 C 1S 0.33878 0.20505 0.45366 -0.18041 -0.25647 22 1PX 0.00043 -0.00218 0.00342 0.00213 -0.02826 23 1PY -0.06342 0.16391 -0.13831 0.22839 -0.19131 24 1PZ -0.09560 -0.08122 0.05784 -0.17468 -0.01225 25 7 H 1S 0.13759 -0.11151 -0.18052 -0.12501 -0.22127 26 8 H 1S 0.15401 0.08947 -0.15306 -0.10279 0.22757 27 9 H 1S 0.13759 0.11151 -0.18052 -0.12501 0.22127 28 10 H 1S 0.13932 0.20671 -0.00151 0.20597 -0.06216 29 11 H 1S 0.12830 0.22267 0.00407 0.22803 -0.01981 30 12 H 1S 0.13932 -0.20671 -0.00151 0.20597 0.06216 31 13 H 1S 0.12830 -0.22267 0.00407 0.22803 0.01981 32 14 H 1S 0.10640 -0.10335 0.19807 -0.09727 0.18345 33 15 H 1S 0.10640 0.10335 0.19807 -0.09727 -0.18345 34 16 H 1S 0.15401 -0.08947 -0.15306 -0.10279 -0.22757 6 7 8 9 10 O O O O O Eigenvalues -- -0.64365 -0.61395 -0.55268 -0.52876 -0.50813 1 1 C 1S 0.16411 0.00405 0.11724 0.00856 0.02499 2 1PX 0.18165 -0.01074 -0.26768 0.44566 0.09760 3 1PY 0.13149 0.31398 0.18699 -0.01109 0.11833 4 1PZ -0.16414 -0.00021 0.06495 0.06030 -0.30179 5 2 C 1S -0.13329 0.01382 -0.12670 -0.00850 -0.04560 6 1PX 0.28626 -0.04560 -0.22750 0.27656 0.03272 7 1PY 0.08187 0.12593 -0.16608 -0.18622 0.31278 8 1PZ 0.05477 -0.26609 0.16440 -0.14190 -0.02814 9 3 C 1S 0.13329 0.01382 0.12670 -0.00850 -0.04560 10 1PX 0.28626 0.04560 -0.22750 -0.27656 -0.03272 11 1PY 0.08187 -0.12593 -0.16608 0.18622 -0.31278 12 1PZ -0.05477 -0.26609 -0.16440 -0.14190 -0.02814 13 4 C 1S -0.16411 0.00405 -0.11724 0.00856 0.02499 14 1PX 0.18165 0.01074 -0.26768 -0.44566 -0.09760 15 1PY 0.13149 -0.31398 0.18699 0.01109 -0.11833 16 1PZ 0.16414 -0.00021 -0.06495 0.06030 -0.30179 17 5 C 1S 0.25453 0.01570 0.14196 0.00071 -0.00383 18 1PX 0.07781 0.00242 -0.15132 -0.08191 -0.02091 19 1PY -0.16889 -0.18409 -0.08092 -0.07309 0.46428 20 1PZ 0.10003 0.36181 0.11026 -0.01718 0.04203 21 6 C 1S -0.25453 0.01570 -0.14196 0.00071 -0.00383 22 1PX 0.07781 -0.00242 -0.15132 0.08191 0.02091 23 1PY -0.16889 0.18409 -0.08092 0.07309 -0.46428 24 1PZ -0.10003 0.36181 -0.11026 -0.01718 0.04203 25 7 H 1S 0.02324 0.19009 0.25641 0.05748 0.11946 26 8 H 1S -0.25369 0.03057 0.11174 -0.17183 -0.07837 27 9 H 1S -0.02324 0.19009 -0.25641 0.05748 0.11946 28 10 H 1S 0.22967 0.08185 -0.06690 0.28334 0.13613 29 11 H 1S 0.05869 0.16962 0.28159 -0.20102 0.01232 30 12 H 1S -0.22967 0.08185 0.06690 0.28334 0.13613 31 13 H 1S -0.05869 0.16962 -0.28159 -0.20102 0.01232 32 14 H 1S 0.23658 0.27343 0.17102 0.01773 -0.16164 33 15 H 1S -0.23658 0.27343 -0.17102 0.01773 -0.16164 34 16 H 1S 0.25369 0.03057 -0.11174 -0.17183 -0.07837 11 12 13 14 15 O O O O O Eigenvalues -- -0.48658 -0.47824 -0.47268 -0.41842 -0.41194 1 1 C 1S 0.01581 0.01618 -0.09657 0.01724 0.03032 2 1PX 0.03480 0.35308 0.01323 -0.25183 -0.09401 3 1PY -0.04174 0.04276 0.46186 0.14921 -0.29841 4 1PZ -0.32300 0.09587 0.00620 0.00901 -0.07665 5 2 C 1S 0.06612 0.01035 -0.04033 0.03222 0.00513 6 1PX 0.09253 -0.30519 -0.03274 0.40840 0.21901 7 1PY -0.08920 -0.17862 -0.01028 -0.24846 0.37842 8 1PZ 0.39107 -0.03228 -0.28859 -0.04201 0.00602 9 3 C 1S 0.06612 -0.01035 0.04033 0.03222 0.00513 10 1PX -0.09253 -0.30519 -0.03274 -0.40840 -0.21901 11 1PY 0.08920 -0.17862 -0.01028 0.24846 -0.37842 12 1PZ 0.39107 0.03228 0.28859 -0.04201 0.00602 13 4 C 1S 0.01581 -0.01618 0.09657 0.01724 0.03032 14 1PX -0.03480 0.35308 0.01323 0.25183 0.09401 15 1PY 0.04174 0.04276 0.46186 -0.14921 0.29841 16 1PZ -0.32300 -0.09587 -0.00620 0.00901 -0.07665 17 5 C 1S -0.07104 0.03487 0.04208 -0.00521 0.02502 18 1PX -0.00523 0.27054 0.01325 0.05685 0.01996 19 1PY -0.04441 -0.01561 -0.00429 0.12366 -0.23051 20 1PZ 0.33648 0.07303 -0.28166 0.00774 -0.03072 21 6 C 1S -0.07104 -0.03487 -0.04208 -0.00521 0.02502 22 1PX 0.00523 0.27054 0.01325 -0.05685 -0.01996 23 1PY 0.04441 -0.01561 -0.00429 -0.12366 0.23051 24 1PZ 0.33648 -0.07303 0.28166 0.00774 -0.03072 25 7 H 1S -0.23253 0.09812 -0.15595 0.01569 0.20829 26 8 H 1S -0.02930 0.24710 0.00972 -0.28994 -0.23158 27 9 H 1S -0.23253 -0.09812 0.15595 0.01569 0.20829 28 10 H 1S 0.04734 0.25479 0.09806 -0.13945 -0.15184 29 11 H 1S -0.05387 -0.12838 0.21961 0.23944 -0.13655 30 12 H 1S 0.04734 -0.25479 -0.09806 -0.13945 -0.15184 31 13 H 1S -0.05387 0.12838 -0.21961 0.23944 -0.13655 32 14 H 1S 0.19574 0.07610 -0.16585 -0.05392 0.10136 33 15 H 1S 0.19574 -0.07610 0.16585 -0.05392 0.10136 34 16 H 1S -0.02930 -0.24710 -0.00972 -0.28994 -0.23158 16 17 18 19 20 O O V V V Eigenvalues -- -0.40131 -0.34559 0.05574 0.15171 0.15377 1 1 C 1S 0.00209 0.00040 0.00801 -0.01872 -0.11417 2 1PX -0.03371 -0.21459 0.01083 0.06292 0.04700 3 1PY -0.00968 -0.00022 -0.00889 0.02149 0.23713 4 1PZ 0.38141 0.00606 -0.01528 0.47163 0.17646 5 2 C 1S -0.01653 0.00367 -0.02053 0.11116 -0.05671 6 1PX 0.04216 0.03700 -0.00982 0.07406 -0.13608 7 1PY -0.00201 0.04314 -0.01874 0.13694 0.54033 8 1PZ -0.33764 0.03777 -0.03028 0.30824 0.19250 9 3 C 1S 0.01653 -0.00367 -0.02053 0.11116 0.05671 10 1PX 0.04216 0.03700 0.00982 -0.07406 -0.13608 11 1PY -0.00201 0.04314 0.01874 -0.13694 0.54033 12 1PZ 0.33764 -0.03777 -0.03028 0.30824 -0.19250 13 4 C 1S -0.00209 -0.00040 0.00801 -0.01872 0.11417 14 1PX -0.03371 -0.21459 -0.01083 -0.06292 0.04700 15 1PY -0.00968 -0.00022 0.00889 -0.02149 0.23713 16 1PZ -0.38141 -0.00606 -0.01528 0.47163 -0.17646 17 5 C 1S -0.00561 0.00022 0.00086 -0.09782 -0.01335 18 1PX -0.03387 0.62765 0.69165 0.02971 -0.00865 19 1PY 0.02430 0.00597 0.00143 0.10372 0.11250 20 1PZ 0.33267 0.00769 -0.00007 0.27048 0.02614 21 6 C 1S 0.00561 -0.00022 0.00086 -0.09782 0.01335 22 1PX -0.03387 0.62765 -0.69165 -0.02971 -0.00865 23 1PY 0.02430 0.00597 -0.00143 -0.10372 0.11250 24 1PZ -0.33267 -0.00769 -0.00007 0.27048 -0.02614 25 7 H 1S -0.24248 0.00098 -0.00175 0.14612 0.07998 26 8 H 1S -0.03857 -0.04046 0.00443 0.00869 -0.00181 27 9 H 1S 0.24248 -0.00098 -0.00175 0.14612 -0.07998 28 10 H 1S -0.06503 -0.18921 0.11214 0.00745 -0.03376 29 11 H 1S 0.04333 0.13324 -0.08203 -0.01068 -0.13894 30 12 H 1S 0.06503 0.18921 0.11214 0.00745 0.03376 31 13 H 1S -0.04333 -0.13324 -0.08203 -0.01068 0.13894 32 14 H 1S 0.24169 0.00392 0.00197 -0.15880 0.07879 33 15 H 1S -0.24169 -0.00392 0.00197 -0.15880 -0.07879 34 16 H 1S 0.03857 0.04046 0.00443 0.00869 0.00181 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21339 1 1 C 1S -0.01161 -0.25471 -0.14202 0.01945 0.01437 2 1PX 0.08484 0.11225 0.12963 0.27953 0.39627 3 1PY -0.03715 0.41642 0.27218 -0.15416 -0.13024 4 1PZ 0.43491 -0.04388 -0.12543 -0.05003 -0.01458 5 2 C 1S 0.20440 0.12859 0.19090 -0.10866 -0.02810 6 1PX 0.24139 0.10146 0.30785 0.08682 0.14620 7 1PY -0.06030 0.12878 -0.16478 0.22132 0.08918 8 1PZ 0.25418 0.23925 0.08551 -0.21059 -0.07364 9 3 C 1S -0.20440 0.12859 -0.19090 0.10866 -0.02810 10 1PX 0.24139 -0.10146 0.30785 0.08682 -0.14620 11 1PY -0.06030 -0.12878 -0.16478 0.22132 -0.08918 12 1PZ -0.25418 0.23925 -0.08551 0.21059 -0.07364 13 4 C 1S 0.01161 -0.25471 0.14202 -0.01945 0.01437 14 1PX 0.08484 -0.11225 0.12963 0.27953 -0.39627 15 1PY -0.03715 -0.41642 0.27218 -0.15416 0.13024 16 1PZ -0.43491 -0.04388 0.12543 0.05003 -0.01458 17 5 C 1S 0.17032 0.16453 -0.10555 -0.05463 -0.03590 18 1PX -0.00798 0.03335 -0.01199 -0.02564 0.08540 19 1PY -0.18049 -0.12657 0.29049 -0.17868 0.02393 20 1PZ -0.22474 -0.28731 0.15665 0.03088 0.01972 21 6 C 1S -0.17032 0.16453 0.10555 0.05463 -0.03590 22 1PX -0.00798 -0.03335 -0.01199 -0.02564 -0.08540 23 1PY -0.18049 0.12657 0.29049 -0.17868 -0.02393 24 1PZ 0.22474 -0.28731 -0.15665 -0.03088 0.01972 25 7 H 1S -0.03355 0.01094 0.09422 0.23181 -0.12375 26 8 H 1S 0.11207 0.03990 0.18312 0.22332 0.18766 27 9 H 1S 0.03355 0.01094 -0.09422 -0.23181 -0.12375 28 10 H 1S -0.00866 -0.10248 -0.16308 -0.22857 -0.33461 29 11 H 1S 0.07346 -0.06490 0.00768 0.28997 0.34283 30 12 H 1S 0.00866 -0.10248 0.16308 0.22857 -0.33461 31 13 H 1S -0.07346 -0.06490 -0.00768 -0.28997 0.34283 32 14 H 1S -0.05039 0.05800 0.13514 -0.07800 0.02183 33 15 H 1S 0.05039 0.05800 -0.13514 0.07800 0.02183 34 16 H 1S -0.11207 0.03990 -0.18312 -0.22332 0.18766 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23396 0.23762 1 1 C 1S -0.12628 -0.04564 0.28334 -0.06867 -0.03489 2 1PX 0.08974 0.32026 0.07888 -0.14496 0.02957 3 1PY -0.10842 -0.00228 0.02306 -0.03669 -0.19787 4 1PZ -0.02097 -0.04423 0.01996 0.15806 0.03646 5 2 C 1S -0.12864 0.01852 -0.05141 0.03188 0.14527 6 1PX -0.17710 -0.24667 -0.02542 0.22769 -0.06627 7 1PY -0.16270 -0.09181 -0.01828 0.15379 0.03530 8 1PZ 0.21187 0.23707 -0.08491 -0.07570 -0.14673 9 3 C 1S -0.12864 -0.01852 0.05141 0.03188 -0.14527 10 1PX 0.17710 -0.24667 -0.02542 -0.22769 -0.06627 11 1PY 0.16270 -0.09181 -0.01828 -0.15379 0.03530 12 1PZ 0.21187 -0.23707 0.08491 -0.07570 0.14673 13 4 C 1S -0.12628 0.04564 -0.28334 -0.06867 0.03489 14 1PX -0.08974 0.32026 0.07888 0.14496 0.02957 15 1PY 0.10842 -0.00228 0.02306 0.03669 -0.19787 16 1PZ -0.02097 0.04423 -0.01996 0.15806 -0.03646 17 5 C 1S -0.14903 -0.04683 0.43924 -0.23761 0.07788 18 1PX 0.01709 -0.02637 -0.00939 -0.02527 -0.00679 19 1PY 0.10437 0.01210 0.26892 0.19473 0.32219 20 1PZ -0.15993 0.02590 0.01111 -0.16102 -0.32289 21 6 C 1S -0.14903 0.04683 -0.43924 -0.23761 -0.07788 22 1PX -0.01709 -0.02637 -0.00939 0.02527 -0.00679 23 1PY -0.10437 0.01210 0.26892 -0.19473 0.32219 24 1PZ -0.15993 -0.02590 -0.01111 -0.16102 0.32289 25 7 H 1S 0.37400 -0.27110 0.00225 -0.19425 0.19179 26 8 H 1S -0.12390 -0.26840 0.01054 0.19566 -0.14793 27 9 H 1S 0.37400 0.27110 -0.00225 -0.19425 -0.19179 28 10 H 1S 0.03752 -0.25118 -0.25723 0.18226 0.06409 29 11 H 1S 0.21551 0.23384 -0.16133 -0.03312 0.16145 30 12 H 1S 0.03752 0.25118 0.25723 0.18226 -0.06409 31 13 H 1S 0.21551 -0.23384 0.16133 -0.03312 -0.16145 32 14 H 1S 0.28719 0.02351 -0.20967 0.36664 0.32579 33 15 H 1S 0.28719 -0.02351 0.20967 0.36664 -0.32579 34 16 H 1S -0.12390 0.26840 -0.01054 0.19566 0.14793 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24683 1 1 C 1S 0.37871 -0.10720 0.07046 0.30950 2 1PX 0.07790 0.00694 -0.09394 0.03938 3 1PY 0.19440 0.06671 0.02670 0.17987 4 1PZ 0.04372 0.05305 -0.08499 0.02556 5 2 C 1S -0.00606 0.38474 -0.36162 0.11588 6 1PX -0.08188 -0.07709 0.25846 -0.03486 7 1PY -0.06557 0.00168 -0.10405 -0.05649 8 1PZ -0.01827 -0.10917 0.09245 -0.10917 9 3 C 1S -0.00606 -0.38474 -0.36162 -0.11588 10 1PX 0.08188 -0.07709 -0.25846 -0.03486 11 1PY 0.06557 0.00168 0.10405 -0.05649 12 1PZ -0.01827 0.10917 0.09245 0.10917 13 4 C 1S 0.37871 0.10720 0.07046 -0.30950 14 1PX -0.07790 0.00694 0.09394 0.03938 15 1PY -0.19440 0.06671 -0.02670 0.17987 16 1PZ 0.04372 -0.05305 -0.08499 -0.02556 17 5 C 1S -0.14770 0.06195 0.04999 -0.23640 18 1PX 0.01276 -0.00332 -0.02017 -0.00151 19 1PY 0.14610 -0.09751 -0.04461 -0.23075 20 1PZ -0.02939 0.23124 0.03677 -0.20124 21 6 C 1S -0.14770 -0.06195 0.04999 0.23640 22 1PX -0.01276 -0.00332 0.02017 -0.00151 23 1PY -0.14610 -0.09751 0.04461 -0.23075 24 1PZ -0.02939 -0.23124 0.03677 0.20124 25 7 H 1S 0.04471 0.29760 0.25505 0.10286 26 8 H 1S -0.05749 -0.31213 0.41628 -0.10800 27 9 H 1S 0.04471 -0.29760 0.25505 -0.10286 28 10 H 1S -0.34373 0.04449 -0.00557 -0.25733 29 11 H 1S -0.30974 0.03035 -0.10605 -0.25771 30 12 H 1S -0.34373 -0.04449 -0.00557 0.25733 31 13 H 1S -0.30974 -0.03035 -0.10605 0.25771 32 14 H 1S 0.18934 -0.24410 -0.07395 0.18812 33 15 H 1S 0.18934 0.24410 -0.07395 -0.18812 34 16 H 1S -0.05749 0.31213 0.41628 0.10800 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08174 2 1PX 0.00733 1.13344 3 1PY 0.04586 -0.01516 1.05107 4 1PZ -0.00929 -0.02041 0.00530 0.98993 5 2 C 1S 0.20021 -0.09971 -0.25186 -0.34584 1.08548 6 1PX 0.11346 0.02458 -0.11512 -0.16735 -0.02850 7 1PY 0.21915 -0.10950 -0.15150 -0.34792 0.01297 8 1PZ 0.36597 -0.15856 -0.37279 -0.45913 -0.03553 9 3 C 1S -0.00372 -0.00990 0.00497 0.00299 0.20062 10 1PX -0.01164 0.00187 -0.00825 0.00327 -0.21071 11 1PY -0.00649 -0.00558 0.01488 0.01855 0.38705 12 1PZ -0.00607 0.01208 -0.00654 0.01372 0.01661 13 4 C 1S -0.01993 0.00261 0.02093 -0.00821 -0.00372 14 1PX -0.00261 0.00411 0.00329 0.00119 0.00990 15 1PY -0.02093 0.00329 0.02113 -0.00829 -0.00497 16 1PZ -0.00821 -0.00119 0.00829 -0.02740 0.00299 17 5 C 1S 0.00064 -0.00182 0.00957 -0.00126 -0.02271 18 1PX -0.00331 -0.07151 0.00420 0.00608 0.01577 19 1PY -0.00848 -0.00212 0.02090 -0.02447 -0.00626 20 1PZ 0.00950 -0.00047 0.00429 0.01303 0.01466 21 6 C 1S 0.23081 -0.01004 -0.28387 0.39319 -0.00004 22 1PX -0.00050 0.14861 -0.00271 0.00069 -0.00342 23 1PY 0.21666 -0.00802 -0.15852 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15 11 1PY 1.01236 12 1PZ 0.04214 1.03961 13 4 C 1S -0.21915 0.36597 1.08174 14 1PX -0.10950 0.15856 -0.00733 1.13344 15 1PY -0.15150 0.37279 -0.04586 -0.01516 1.05107 16 1PZ 0.34792 -0.45913 -0.00929 0.02041 -0.00530 17 5 C 1S -0.00706 -0.00628 0.23081 0.01004 0.28387 18 1PX 0.00614 0.00682 0.00050 0.14861 -0.00271 19 1PY 0.01113 0.01275 -0.21666 -0.00802 -0.15852 20 1PZ -0.01063 0.01735 -0.37395 -0.01715 -0.38724 21 6 C 1S -0.00588 -0.01597 0.00064 0.00182 -0.00957 22 1PX 0.01569 -0.01982 0.00331 -0.07151 0.00420 23 1PY -0.02103 0.01461 0.00848 -0.00212 0.02090 24 1PZ 0.01527 0.00095 0.00950 0.00047 -0.00429 25 7 H 1S -0.43420 -0.68749 -0.01011 -0.00092 -0.01057 26 8 H 1S -0.00526 0.00614 -0.00901 -0.00658 -0.00436 27 9 H 1S -0.00490 -0.00663 0.03533 0.01135 0.03420 28 10 H 1S -0.00457 0.00535 0.00074 0.00859 0.00107 29 11 H 1S 0.05656 -0.00132 0.00648 -0.00354 0.00488 30 12 H 1S 0.00826 -0.00111 0.50233 -0.77548 -0.31170 31 13 H 1S -0.00265 -0.00845 0.50839 0.55147 -0.63038 32 14 H 1S -0.03130 0.05194 -0.02031 -0.00393 -0.01888 33 15 H 1S 0.00158 0.00383 0.04599 0.00198 0.05138 34 16 H 1S 0.14001 0.00688 0.00030 -0.00793 -0.00157 16 17 18 19 20 16 1PZ 0.98993 17 5 C 1S 0.39319 1.10973 18 1PX -0.00069 0.00233 1.01809 19 1PY -0.34701 -0.04110 0.00255 0.99986 20 1PZ -0.46654 0.04518 -0.00030 -0.03512 1.02897 21 6 C 1S -0.00126 0.32662 -0.00505 0.51094 -0.02054 22 1PX -0.00608 0.00505 0.97478 0.00863 0.00096 23 1PY 0.02447 -0.51094 0.00863 -0.60215 0.00852 24 1PZ 0.01303 -0.02054 -0.00096 -0.00852 0.13178 25 7 H 1S 0.00311 0.03627 0.00632 -0.02908 -0.04841 26 8 H 1S 0.01294 0.00057 -0.00975 0.00261 -0.00145 27 9 H 1S -0.05110 0.00967 -0.00494 0.00039 -0.00545 28 10 H 1S 0.00324 0.01570 -0.10916 0.01992 0.00024 29 11 H 1S -0.00095 0.02907 0.07920 0.03957 0.00074 30 12 H 1S -0.10182 -0.00016 -0.04106 -0.00125 0.00215 31 13 H 1S 0.08182 -0.00583 0.02972 -0.00243 0.00487 32 14 H 1S -0.02249 0.56868 0.00049 -0.41891 0.68302 33 15 H 1S 0.06768 -0.01953 -0.00045 -0.01726 0.00672 34 16 H 1S 0.00635 -0.00160 -0.00821 0.00319 0.00189 21 22 23 24 25 21 6 C 1S 1.10973 22 1PX -0.00233 1.01809 23 1PY 0.04110 0.00255 0.99986 24 1PZ 0.04518 0.00030 0.03512 1.02897 25 7 H 1S 0.00967 0.00494 -0.00039 -0.00545 0.87797 26 8 H 1S -0.00160 0.00821 -0.00319 0.00189 -0.00653 27 9 H 1S 0.03627 -0.00632 0.02908 -0.04841 -0.00374 28 10 H 1S -0.00016 0.04106 0.00125 0.00215 0.00232 29 11 H 1S -0.00583 -0.02972 0.00243 0.00487 -0.01137 30 12 H 1S 0.01570 0.10916 -0.01992 0.00024 -0.01440 31 13 H 1S 0.02907 -0.07920 -0.03957 0.00074 0.00502 32 14 H 1S -0.01953 0.00045 0.01726 0.00672 -0.01101 33 15 H 1S 0.56868 -0.00049 0.41891 0.68302 0.00894 34 16 H 1S 0.00057 0.00975 -0.00261 -0.00145 0.01561 26 27 28 29 30 26 8 H 1S 0.86756 27 9 H 1S 0.01561 0.87797 28 10 H 1S 0.06111 -0.01440 0.86095 29 11 H 1S -0.01285 0.00502 0.02186 0.86747 30 12 H 1S 0.01037 0.00232 -0.01257 0.01107 0.86095 31 13 H 1S 0.00579 -0.01137 0.01107 -0.00073 0.02186 32 14 H 1S -0.00044 0.00894 -0.00385 -0.00800 0.00898 33 15 H 1S 0.00234 -0.01101 0.00898 -0.00879 -0.00385 34 16 H 1S 0.06392 -0.00653 0.01037 0.00579 0.06111 31 32 33 34 31 13 H 1S 0.86747 32 14 H 1S -0.00879 0.86798 33 15 H 1S -0.00800 -0.01712 0.86798 34 16 H 1S -0.01285 0.00234 -0.00044 0.86756 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08174 2 1PX 0.00000 1.13344 3 1PY 0.00000 0.00000 1.05107 4 1PZ 0.00000 0.00000 0.00000 0.98993 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08548 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 1.10780 7 1PY 0.00000 1.01236 8 1PZ 0.00000 0.00000 1.03961 9 3 C 1S 0.00000 0.00000 0.00000 1.08548 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10780 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 1.01236 12 1PZ 0.00000 1.03961 13 4 C 1S 0.00000 0.00000 1.08174 14 1PX 0.00000 0.00000 0.00000 1.13344 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05107 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 0.98993 17 5 C 1S 0.00000 1.10973 18 1PX 0.00000 0.00000 1.01809 19 1PY 0.00000 0.00000 0.00000 0.99986 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02897 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 1.10973 22 1PX 0.00000 1.01809 23 1PY 0.00000 0.00000 0.99986 24 1PZ 0.00000 0.00000 0.00000 1.02897 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 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 0.86756 27 9 H 1S 0.00000 0.87797 28 10 H 1S 0.00000 0.00000 0.86095 29 11 H 1S 0.00000 0.00000 0.00000 0.86747 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86095 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 0.86747 32 14 H 1S 0.00000 0.86798 33 15 H 1S 0.00000 0.00000 0.86798 34 16 H 1S 0.00000 0.00000 0.00000 0.86756 Gross orbital populations: 1 1 1 C 1S 1.08174 2 1PX 1.13344 3 1PY 1.05107 4 1PZ 0.98993 5 2 C 1S 1.08548 6 1PX 1.10780 7 1PY 1.01236 8 1PZ 1.03961 9 3 C 1S 1.08548 10 1PX 1.10780 11 1PY 1.01236 12 1PZ 1.03961 13 4 C 1S 1.08174 14 1PX 1.13344 15 1PY 1.05107 16 1PZ 0.98993 17 5 C 1S 1.10973 18 1PX 1.01809 19 1PY 0.99986 20 1PZ 1.02897 21 6 C 1S 1.10973 22 1PX 1.01809 23 1PY 0.99986 24 1PZ 1.02897 25 7 H 1S 0.87797 26 8 H 1S 0.86756 27 9 H 1S 0.87797 28 10 H 1S 0.86095 29 11 H 1S 0.86747 30 12 H 1S 0.86095 31 13 H 1S 0.86747 32 14 H 1S 0.86798 33 15 H 1S 0.86798 34 16 H 1S 0.86756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256182 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245251 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245251 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256182 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156640 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 0.877968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860947 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 0.867467 0.000000 0.000000 0.000000 14 H 0.000000 0.867982 0.000000 0.000000 15 H 0.000000 0.000000 0.867982 0.000000 16 H 0.000000 0.000000 0.000000 0.867564 Mulliken charges: 1 1 C -0.256182 2 C -0.245251 3 C -0.245251 4 C -0.256182 5 C -0.156640 6 C -0.156640 7 H 0.122032 8 H 0.132436 9 H 0.122032 10 H 0.139053 11 H 0.132533 12 H 0.139053 13 H 0.132533 14 H 0.132018 15 H 0.132018 16 H 0.132436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C 0.009217 3 C 0.009217 4 C 0.015404 5 C -0.024622 6 C -0.024622 APT charges: 1 1 C -0.292172 2 C -0.217274 3 C -0.217274 4 C -0.292172 5 C -0.129106 6 C -0.129106 7 H 0.113935 8 H 0.117534 9 H 0.113935 10 H 0.132889 11 H 0.134528 12 H 0.132889 13 H 0.134528 14 H 0.139651 15 H 0.139651 16 H 0.117534 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024755 2 C 0.014196 3 C 0.014196 4 C -0.024755 5 C 0.010546 6 C 0.010546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3719 Tot= 0.3719 N-N= 1.464408923780D+02 E-N=-2.509564792992D+02 KE=-2.116781419237D+01 Symmetry A KE=-1.165899831134D+01 Symmetry B KE=-9.508815881030D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074179 -1.102618 2 O -0.949950 -0.977680 3 O -0.943736 -0.961596 4 O -0.789577 -0.800029 5 O -0.765570 -0.783395 6 O -0.643649 -0.666743 7 O -0.613950 -0.609345 8 O -0.552678 -0.577871 9 O -0.528763 -0.535109 10 O -0.508133 -0.473783 11 O -0.486576 -0.479547 12 O -0.478238 -0.493915 13 O -0.472677 -0.473795 14 O -0.418417 -0.440218 15 O -0.411935 -0.427255 16 O -0.401312 -0.410101 17 O -0.345591 -0.370908 18 V 0.055737 -0.251854 19 V 0.151711 -0.185173 20 V 0.153775 -0.180237 21 V 0.169450 -0.180532 22 V 0.173652 -0.189192 23 V 0.182565 -0.194476 24 V 0.209040 -0.223871 25 V 0.213391 -0.229231 26 V 0.218704 -0.234928 27 V 0.224110 -0.217978 28 V 0.228373 -0.225433 29 V 0.233955 -0.211888 30 V 0.237620 -0.187503 31 V 0.239433 -0.235674 32 V 0.241703 -0.235130 33 V 0.244134 -0.229701 34 V 0.246828 -0.202487 Total kinetic energy from orbitals=-2.116781419237D+01 Exact polarizability: 28.697 -0.069 59.726 0.000 0.000 39.688 Approx polarizability: 20.048 0.155 42.406 0.000 0.000 26.398 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6519 -3.5437 -2.7527 0.0030 0.0126 0.2597 Low frequencies --- 118.9965 243.4420 343.1709 Diagonal vibrational polarizability: 6.6379769 3.5569455 1.9678582 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 B A A Frequencies -- 118.9965 243.4420 343.1709 Red. masses -- 1.7417 1.7368 1.8423 Frc consts -- 0.0145 0.0606 0.1278 IR Inten -- 0.8577 0.2424 0.0137 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.01 -0.05 0.01 0.04 0.04 -0.04 -0.01 2 6 -0.06 0.00 0.04 0.13 0.07 -0.05 -0.02 -0.01 -0.01 3 6 -0.06 0.00 -0.04 -0.13 -0.07 -0.05 0.02 0.01 -0.01 4 6 0.14 -0.01 0.01 0.05 -0.01 0.04 -0.04 0.04 -0.01 5 6 -0.09 0.01 0.00 0.06 0.00 0.02 0.18 0.00 0.02 6 6 -0.09 0.01 0.00 -0.06 0.00 0.02 -0.18 0.00 0.02 7 1 -0.19 0.00 0.00 -0.44 -0.08 0.03 0.05 0.00 -0.01 8 1 -0.07 0.01 0.21 0.11 0.26 -0.32 -0.01 -0.02 0.03 9 1 -0.19 0.00 0.00 0.44 0.08 0.03 -0.05 0.00 -0.01 10 1 0.26 -0.28 -0.02 -0.09 0.12 0.15 0.19 -0.34 0.07 11 1 0.36 0.17 -0.05 -0.15 -0.06 0.01 0.28 0.16 -0.12 12 1 0.26 -0.28 0.02 0.09 -0.12 0.15 -0.19 0.34 0.07 13 1 0.36 0.17 0.05 0.15 0.06 0.01 -0.28 -0.16 -0.12 14 1 -0.26 0.01 0.00 0.13 0.01 0.03 0.43 -0.02 0.01 15 1 -0.26 0.01 0.00 -0.13 -0.01 0.03 -0.43 0.02 0.01 16 1 -0.07 0.01 -0.21 -0.11 -0.26 -0.32 0.01 0.02 0.03 4 5 6 B A B Frequencies -- 469.4329 480.0936 672.1680 Red. masses -- 2.7734 4.2422 1.7004 Frc consts -- 0.3601 0.5761 0.4526 IR Inten -- 7.2866 0.2503 43.5456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.09 0.03 0.27 0.00 0.04 0.06 -0.05 2 6 0.07 -0.14 0.16 0.05 0.05 0.17 0.03 0.03 0.01 3 6 0.07 -0.14 -0.16 -0.05 -0.05 0.17 0.03 0.03 -0.01 4 6 -0.02 0.05 -0.09 -0.03 -0.27 0.00 0.04 0.06 0.05 5 6 -0.02 0.11 -0.10 0.08 -0.01 -0.19 0.00 -0.09 0.12 6 6 -0.02 0.11 0.10 -0.08 0.01 -0.19 0.00 -0.09 -0.12 7 1 -0.21 -0.07 -0.13 0.00 0.13 0.04 -0.27 -0.02 0.09 8 1 0.08 -0.31 0.38 0.03 0.07 0.29 0.02 -0.10 0.28 9 1 -0.21 -0.07 0.13 0.00 -0.13 0.04 -0.27 -0.02 -0.09 10 1 -0.09 0.19 0.09 0.00 0.32 0.07 -0.10 0.34 -0.01 11 1 -0.17 -0.05 -0.04 -0.01 0.24 -0.02 -0.19 -0.13 0.07 12 1 -0.09 0.19 -0.09 0.00 -0.32 0.07 -0.10 0.34 0.01 13 1 -0.17 -0.05 0.04 0.01 -0.24 -0.02 -0.19 -0.13 -0.07 14 1 -0.05 0.03 -0.14 0.24 0.13 -0.09 -0.31 -0.03 0.14 15 1 -0.05 0.03 0.14 -0.24 -0.13 -0.09 -0.31 -0.03 -0.14 16 1 0.08 -0.31 -0.38 -0.03 -0.07 0.29 0.02 -0.10 -0.28 7 8 9 B A B Frequencies -- 763.8376 806.0635 918.4507 Red. masses -- 1.3115 1.3467 2.3146 Frc consts -- 0.4508 0.5155 1.1504 IR Inten -- 31.2640 6.5328 18.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.09 0.03 0.01 -0.02 0.12 0.02 2 6 -0.05 -0.02 -0.01 -0.06 0.00 0.04 -0.03 -0.09 0.13 3 6 -0.05 -0.02 0.01 0.06 0.00 0.04 -0.03 -0.09 -0.13 4 6 0.04 -0.03 -0.02 0.09 -0.03 0.01 -0.02 0.12 -0.02 5 6 0.06 0.04 -0.05 -0.02 0.00 -0.03 0.01 -0.05 0.12 6 6 0.06 0.04 0.05 0.02 0.00 -0.03 0.01 -0.05 -0.12 7 1 0.17 -0.02 -0.04 -0.25 -0.01 0.11 0.45 -0.07 -0.24 8 1 -0.05 0.15 -0.16 -0.03 0.05 -0.29 -0.03 0.17 -0.21 9 1 0.17 -0.02 0.04 0.25 0.01 0.11 0.45 -0.07 0.24 10 1 -0.06 0.13 -0.11 0.09 -0.33 -0.10 0.03 -0.01 -0.07 11 1 -0.10 -0.14 0.08 0.25 0.27 0.03 0.15 0.24 0.03 12 1 -0.06 0.13 0.11 -0.09 0.33 -0.10 0.03 -0.01 0.07 13 1 -0.10 -0.14 -0.08 -0.25 -0.27 0.03 0.15 0.24 -0.03 14 1 -0.58 0.00 -0.07 -0.25 0.04 -0.01 -0.04 -0.02 0.12 15 1 -0.58 0.00 0.07 0.25 -0.04 -0.01 -0.04 -0.02 -0.12 16 1 -0.05 0.15 0.16 0.03 -0.05 -0.29 -0.03 0.17 0.21 10 11 12 A B A Frequencies -- 929.1481 942.3900 960.6690 Red. masses -- 1.6635 1.5036 1.9436 Frc consts -- 0.8462 0.7868 1.0569 IR Inten -- 5.9300 4.4415 0.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.03 0.11 -0.02 0.00 0.02 -0.09 -0.04 2 6 -0.03 -0.07 0.10 -0.05 -0.02 0.01 0.05 -0.07 0.10 3 6 0.03 0.07 0.10 -0.05 -0.02 -0.01 -0.05 0.07 0.10 4 6 -0.03 0.08 -0.03 0.11 -0.02 0.00 -0.02 0.09 -0.04 5 6 -0.07 0.01 -0.05 -0.08 0.01 -0.01 0.11 0.01 -0.05 6 6 0.07 -0.01 -0.05 -0.08 0.01 0.01 -0.11 -0.01 -0.05 7 1 -0.29 0.09 0.14 0.15 -0.12 0.01 -0.13 0.14 0.05 8 1 -0.02 0.05 -0.20 -0.08 0.34 0.02 0.02 0.02 0.07 9 1 0.29 -0.09 0.14 0.15 -0.12 -0.01 0.13 -0.14 0.05 10 1 -0.04 0.05 -0.20 -0.06 0.31 0.10 -0.01 0.02 0.12 11 1 -0.08 -0.15 0.03 -0.20 -0.23 -0.03 -0.13 -0.16 -0.23 12 1 0.04 -0.05 -0.20 -0.06 0.31 -0.10 0.01 -0.02 0.12 13 1 0.08 0.15 0.03 -0.20 -0.23 0.03 0.13 0.16 -0.23 14 1 0.49 -0.01 -0.06 0.34 0.02 0.00 -0.54 -0.05 -0.09 15 1 -0.49 0.01 -0.06 0.34 0.02 0.00 0.54 0.05 -0.09 16 1 0.02 -0.05 -0.20 -0.08 0.34 -0.02 -0.02 -0.02 0.07 13 14 15 B A A Frequencies -- 995.0656 1027.9072 1071.6273 Red. masses -- 1.9160 2.1217 2.0040 Frc consts -- 1.1178 1.3208 1.3559 IR Inten -- 15.8057 9.1631 0.9041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.02 -0.02 0.10 -0.10 0.11 0.06 -0.01 2 6 -0.02 -0.05 -0.10 0.03 -0.06 0.01 -0.12 0.01 -0.02 3 6 -0.02 -0.05 0.10 -0.03 0.06 0.01 0.12 -0.01 -0.02 4 6 0.01 0.14 -0.02 0.02 -0.10 -0.10 -0.11 -0.06 -0.01 5 6 0.01 -0.05 -0.08 -0.02 -0.04 0.15 0.11 -0.01 0.05 6 6 0.01 -0.05 0.08 0.02 0.04 0.15 -0.11 0.01 0.05 7 1 -0.02 -0.41 0.30 -0.11 0.35 -0.17 -0.13 -0.02 0.04 8 1 -0.03 0.04 0.05 0.01 0.03 -0.02 -0.08 0.07 -0.28 9 1 -0.02 -0.41 -0.30 0.11 -0.35 -0.17 0.13 0.02 0.04 10 1 0.03 0.04 0.03 -0.02 0.04 -0.17 -0.08 0.28 -0.33 11 1 0.08 0.16 0.01 0.01 0.13 -0.42 -0.06 -0.10 0.30 12 1 0.03 0.04 -0.03 0.02 -0.04 -0.17 0.08 -0.28 -0.33 13 1 0.08 0.16 -0.01 -0.01 -0.13 -0.42 0.06 0.10 0.30 14 1 0.00 -0.32 -0.23 0.04 -0.24 0.01 -0.20 -0.03 0.04 15 1 0.00 -0.32 0.23 -0.04 0.24 0.01 0.20 0.03 0.04 16 1 -0.03 0.04 -0.05 -0.01 -0.03 -0.02 0.08 -0.07 -0.28 16 17 18 B A B Frequencies -- 1108.8825 1122.2536 1156.1437 Red. masses -- 1.1193 1.2307 1.1446 Frc consts -- 0.8109 0.9132 0.9014 IR Inten -- 4.2182 1.7870 0.9639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.04 -0.04 -0.03 -0.03 -0.03 0.05 2 6 0.00 0.01 0.01 0.01 0.07 0.02 0.03 0.00 -0.01 3 6 0.00 0.01 -0.01 -0.01 -0.07 0.02 0.03 0.00 0.01 4 6 -0.04 -0.02 -0.01 0.04 0.04 -0.03 -0.03 -0.03 -0.05 5 6 0.05 0.00 0.02 0.01 0.01 0.00 -0.01 0.03 0.03 6 6 0.05 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.03 -0.03 7 1 0.02 -0.13 0.07 0.01 0.32 -0.22 0.04 -0.27 0.16 8 1 -0.04 0.26 0.18 -0.03 0.27 0.24 0.00 0.17 0.19 9 1 0.02 -0.13 -0.07 -0.01 -0.32 -0.22 0.04 -0.27 -0.16 10 1 0.06 -0.08 0.46 -0.03 -0.09 -0.17 0.00 -0.10 -0.05 11 1 -0.02 0.03 -0.35 0.04 -0.02 0.37 0.07 0.00 0.48 12 1 0.06 -0.08 -0.46 0.03 0.09 -0.17 0.00 -0.10 0.05 13 1 -0.02 0.03 0.35 -0.04 0.02 0.37 0.07 0.00 -0.48 14 1 -0.12 0.08 0.06 0.00 -0.14 -0.10 0.00 0.23 0.14 15 1 -0.12 0.08 -0.06 0.00 0.14 -0.10 0.00 0.23 -0.14 16 1 -0.04 0.26 -0.18 0.03 -0.27 0.24 0.00 0.17 -0.19 19 20 21 A A B Frequencies -- 1168.7693 1184.4542 1193.3308 Red. masses -- 1.2396 1.4377 1.3883 Frc consts -- 0.9976 1.1884 1.1648 IR Inten -- 0.1110 1.4568 0.1910 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 0.01 -0.01 -0.03 -0.05 -0.03 -0.07 2 6 -0.05 -0.06 -0.04 -0.11 0.07 0.01 0.05 0.04 0.06 3 6 0.05 0.06 -0.04 0.11 -0.07 0.01 0.05 0.04 -0.06 4 6 -0.02 -0.01 0.05 -0.01 0.01 -0.03 -0.05 -0.03 0.07 5 6 -0.01 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.02 -0.04 6 6 0.01 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.02 0.04 7 1 -0.10 0.41 -0.23 -0.04 -0.04 0.04 0.04 -0.06 0.02 8 1 -0.07 0.14 -0.04 -0.11 0.21 -0.04 -0.01 0.36 0.25 9 1 0.10 -0.41 -0.23 0.04 0.04 0.04 0.04 -0.06 -0.02 10 1 0.05 -0.01 0.27 0.04 0.08 0.49 -0.08 -0.05 -0.46 11 1 -0.04 -0.04 -0.01 -0.04 -0.01 -0.16 0.01 0.03 -0.17 12 1 -0.05 0.01 0.27 -0.04 -0.08 0.49 -0.08 -0.05 0.46 13 1 0.04 0.04 -0.01 0.04 0.01 -0.16 0.01 0.03 0.17 14 1 0.01 0.34 0.20 0.02 -0.32 -0.20 0.00 -0.17 -0.11 15 1 -0.01 -0.34 0.20 -0.02 0.32 -0.20 0.00 -0.17 0.11 16 1 0.07 -0.14 -0.04 0.11 -0.21 -0.04 -0.01 0.36 -0.25 22 23 24 A B A Frequencies -- 1226.0272 1268.1039 1269.6680 Red. masses -- 1.0652 1.0977 1.1218 Frc consts -- 0.9434 1.0400 1.0655 IR Inten -- 0.9964 58.7367 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.06 -0.01 -0.01 -0.07 0.00 2 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.02 0.00 0.01 0.06 0.01 0.01 0.07 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.03 0.18 -0.10 0.07 0.01 -0.03 -0.07 0.06 -0.03 8 1 0.09 -0.43 -0.20 0.00 -0.01 0.06 0.01 -0.11 0.03 9 1 0.03 -0.18 -0.10 0.07 0.01 0.03 0.07 -0.06 -0.03 10 1 0.06 -0.02 0.23 0.22 -0.44 -0.03 -0.21 0.44 0.04 11 1 0.03 -0.01 0.31 -0.39 -0.29 0.04 0.39 0.28 -0.04 12 1 -0.06 0.02 0.23 0.22 -0.44 0.03 0.21 -0.44 0.04 13 1 -0.03 0.01 0.31 -0.39 -0.29 -0.04 -0.39 -0.28 -0.04 14 1 0.00 -0.23 -0.15 0.00 -0.03 -0.01 0.00 0.06 0.03 15 1 0.00 0.23 -0.15 0.00 -0.03 0.01 0.00 -0.06 0.03 16 1 -0.09 0.43 -0.20 0.00 -0.01 -0.06 -0.01 0.11 0.03 25 26 27 A A B Frequencies -- 1283.5709 1288.9696 1293.2363 Red. masses -- 2.0749 1.1008 1.2380 Frc consts -- 2.0141 1.0775 1.2199 IR Inten -- 0.0416 19.3973 8.7908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 2 6 -0.01 0.17 0.08 0.04 -0.03 0.04 -0.03 0.00 -0.08 3 6 0.01 -0.17 0.08 -0.04 0.03 0.04 -0.03 0.00 0.08 4 6 0.00 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 5 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 6 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 7 1 0.10 0.10 -0.10 0.48 0.00 -0.10 0.41 0.14 -0.15 8 1 0.07 -0.33 -0.24 -0.01 0.27 -0.41 -0.01 -0.17 0.48 9 1 -0.10 -0.10 -0.10 -0.48 0.00 -0.10 0.41 0.14 0.15 10 1 0.04 -0.07 0.04 -0.03 0.07 0.02 -0.05 0.05 -0.10 11 1 -0.12 -0.11 -0.09 0.07 0.05 0.02 0.03 0.03 -0.10 12 1 -0.04 0.07 0.04 0.03 -0.07 0.02 -0.05 0.05 0.10 13 1 0.12 0.11 -0.09 -0.07 -0.05 0.02 0.03 0.03 0.10 14 1 0.00 0.38 0.26 0.00 -0.02 -0.02 0.00 -0.01 0.00 15 1 0.00 -0.38 0.26 0.00 0.02 -0.02 0.00 -0.01 0.00 16 1 -0.07 0.33 -0.24 0.01 -0.27 -0.41 -0.01 -0.17 -0.48 28 29 30 B B A Frequencies -- 1308.1867 1323.8181 1344.8322 Red. masses -- 1.8286 1.2997 1.7432 Frc consts -- 1.8438 1.3420 1.8575 IR Inten -- 11.5860 4.0191 25.1704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.14 -0.02 -0.01 -0.07 0.02 -0.02 0.15 2 6 0.03 -0.08 -0.08 0.02 -0.05 -0.03 -0.02 0.08 -0.01 3 6 0.03 -0.08 0.08 0.02 -0.05 0.03 0.02 -0.08 -0.01 4 6 0.01 0.02 -0.14 -0.02 -0.01 0.07 -0.02 0.02 0.15 5 6 0.00 0.01 0.06 0.00 0.05 0.04 0.00 0.00 -0.05 6 6 0.00 0.01 -0.06 0.00 0.05 -0.04 0.00 0.00 -0.05 7 1 -0.36 0.26 -0.04 -0.06 0.26 -0.15 0.04 0.24 -0.19 8 1 -0.03 0.36 -0.07 -0.03 0.21 0.11 0.03 -0.16 -0.12 9 1 -0.36 0.26 0.04 -0.06 0.26 0.15 -0.04 -0.24 -0.19 10 1 -0.01 -0.05 -0.26 0.03 0.00 0.24 -0.03 -0.02 -0.31 11 1 -0.05 0.00 -0.21 0.06 0.01 0.32 -0.09 -0.03 -0.39 12 1 -0.01 -0.05 0.26 0.03 0.00 -0.24 0.03 0.02 -0.31 13 1 -0.05 0.00 0.21 0.06 0.01 -0.32 0.09 0.03 -0.39 14 1 0.01 0.05 0.06 -0.01 -0.35 -0.22 0.00 -0.21 -0.17 15 1 0.01 0.05 -0.06 -0.01 -0.35 0.22 0.00 0.21 -0.17 16 1 -0.03 0.36 0.07 -0.03 0.21 -0.11 -0.03 0.16 -0.12 31 32 33 B A A Frequencies -- 1354.3512 1801.0567 2663.6951 Red. masses -- 2.0045 9.2590 1.0776 Frc consts -- 2.1663 17.6958 4.5047 IR Inten -- 1.0883 0.6456 1.3292 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.09 0.00 0.06 -0.03 0.04 -0.01 -0.01 2 6 -0.01 0.06 0.04 0.00 0.00 0.00 -0.03 -0.02 0.02 3 6 -0.01 0.06 -0.04 0.00 0.00 0.00 0.03 0.02 0.02 4 6 0.01 -0.07 -0.09 0.00 -0.06 -0.03 -0.04 0.01 -0.01 5 6 0.00 0.09 0.14 0.00 0.60 0.07 0.00 0.00 0.00 6 6 0.00 0.09 -0.14 0.00 -0.60 0.07 0.00 0.00 0.00 7 1 0.03 -0.31 0.18 -0.01 -0.03 0.02 -0.05 -0.14 -0.23 8 1 0.03 -0.18 -0.11 0.00 0.01 0.00 0.36 0.05 0.02 9 1 0.03 -0.31 -0.18 0.01 0.03 0.02 0.05 0.14 -0.23 10 1 0.00 -0.03 -0.07 -0.07 0.03 -0.11 -0.36 -0.18 0.05 11 1 -0.05 -0.06 -0.13 0.06 0.03 -0.19 -0.20 0.28 0.03 12 1 0.00 -0.03 0.07 0.07 -0.03 -0.11 0.36 0.18 0.05 13 1 -0.05 -0.06 0.13 -0.06 -0.03 -0.19 0.20 -0.28 0.03 14 1 0.01 -0.45 -0.24 -0.01 0.10 -0.23 0.00 0.01 -0.01 15 1 0.01 -0.45 0.24 0.01 -0.10 -0.23 0.00 -0.01 -0.01 16 1 0.03 -0.18 0.11 0.00 -0.01 0.00 -0.36 -0.05 0.02 34 35 36 B A B Frequencies -- 2665.6547 2678.0403 2686.5765 Red. masses -- 1.0803 1.0863 1.0898 Frc consts -- 4.5225 4.5902 4.6342 IR Inten -- 26.2982 10.2961 78.0608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 -0.04 0.01 0.01 -0.03 0.01 0.01 2 6 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.03 3 6 0.02 0.01 0.01 0.03 0.02 0.02 -0.04 -0.02 -0.03 4 6 -0.05 0.01 -0.01 0.04 -0.01 0.01 -0.03 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.10 -0.17 -0.06 -0.18 -0.30 0.09 0.25 0.42 8 1 -0.23 -0.03 -0.01 0.39 0.05 0.03 0.39 0.04 0.03 9 1 -0.03 -0.10 0.17 0.06 0.18 -0.30 0.09 0.25 -0.42 10 1 0.43 0.21 -0.06 0.28 0.14 -0.04 0.17 0.09 -0.02 11 1 0.24 -0.33 -0.03 0.20 -0.27 -0.03 0.14 -0.20 -0.02 12 1 0.43 0.21 0.06 -0.28 -0.14 -0.04 0.17 0.09 0.02 13 1 0.24 -0.33 0.03 -0.20 0.27 -0.03 0.14 -0.20 0.02 14 1 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 15 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 16 1 -0.23 -0.03 0.01 -0.39 -0.05 0.03 0.39 0.04 -0.03 37 38 39 B A A Frequencies -- 2738.7912 2740.2313 2743.7664 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6291 4.6411 4.6337 IR Inten -- 57.5438 2.5004 25.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 -0.03 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.03 4 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.02 0.05 0.09 0.01 0.02 0.04 0.13 0.28 0.44 8 1 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.45 0.07 0.00 9 1 0.02 0.05 -0.09 -0.01 -0.02 0.04 -0.13 -0.28 0.44 10 1 0.43 0.18 -0.06 -0.43 -0.18 0.06 0.04 0.02 0.00 11 1 -0.33 0.39 0.05 0.33 -0.39 -0.05 0.00 0.00 0.00 12 1 0.43 0.18 0.06 0.43 0.18 0.06 -0.04 -0.02 0.00 13 1 -0.33 0.39 -0.05 -0.33 0.39 -0.05 0.00 0.00 0.00 14 1 0.00 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 15 1 0.00 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 16 1 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.45 -0.07 0.00 40 41 42 B B A Frequencies -- 2745.9168 2747.7571 2759.6931 Red. masses -- 1.0663 1.0551 1.0771 Frc consts -- 4.7372 4.6936 4.8330 IR Inten -- 83.3593 25.6027 48.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 2 6 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 5 6 0.00 -0.03 0.04 0.00 -0.01 0.01 0.00 -0.03 0.05 6 6 0.00 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.03 0.05 7 1 0.04 0.07 0.12 -0.11 -0.22 -0.35 0.01 0.01 0.02 8 1 -0.17 -0.02 0.00 0.50 0.08 0.01 0.02 0.00 0.00 9 1 0.04 0.07 -0.12 -0.11 -0.22 0.35 -0.01 -0.01 0.02 10 1 0.00 0.00 0.00 0.10 0.05 -0.01 -0.06 -0.02 0.01 11 1 -0.03 0.04 0.00 -0.04 0.04 0.00 0.06 -0.07 -0.01 12 1 0.00 0.00 0.00 0.10 0.05 0.01 0.06 0.02 0.01 13 1 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.06 0.07 -0.01 14 1 0.00 0.36 -0.56 0.00 0.11 -0.18 0.00 0.37 -0.59 15 1 0.00 0.36 0.56 0.00 0.11 0.18 0.00 -0.37 -0.59 16 1 -0.17 -0.02 0.00 0.50 0.08 -0.01 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 383.07711 397.41376 709.23578 X -0.07567 0.00000 0.99713 Y 0.99713 0.00000 0.07567 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22610 0.21794 0.12212 Rotational constants (GHZ): 4.71117 4.54121 2.54463 Zero-point vibrational energy 356536.5 (Joules/Mol) 85.21426 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.21 350.26 493.75 675.41 690.75 (Kelvin) 967.10 1098.99 1159.74 1321.44 1336.84 1355.89 1382.19 1431.68 1478.93 1541.83 1595.43 1614.67 1663.43 1681.60 1704.16 1716.93 1763.98 1824.52 1826.77 1846.77 1854.54 1860.68 1882.19 1904.68 1934.91 1948.61 2591.32 3832.46 3835.28 3853.10 3865.38 3940.50 3942.58 3947.66 3950.76 3953.40 3970.58 Zero-point correction= 0.135798 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.107483 Sum of electronic and zero-point Energies= 0.129613 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.101297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.789 21.907 73.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.805 Vibrational 87.012 15.946 9.638 Vibration 1 0.609 1.933 3.117 Vibration 2 0.659 1.774 1.778 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.364397D-49 -49.438426 -113.836182 Total V=0 0.105678D+14 13.023984 29.988832 Vib (Bot) 0.211983D-61 -61.673699 -142.008940 Vib (Bot) 1 0.171774D+01 0.234957 0.541009 Vib (Bot) 2 0.804181D+00 -0.094646 -0.217931 Vib (Bot) 3 0.539998D+00 -0.267607 -0.616189 Vib (Bot) 4 0.359487D+00 -0.444317 -1.023079 Vib (Bot) 5 0.348335D+00 -0.458003 -1.054592 Vib (V=0) 0.614767D+01 0.788710 1.816073 Vib (V=0) 1 0.228903D+01 0.359651 0.828128 Vib (V=0) 2 0.144695D+01 0.160452 0.369455 Vib (V=0) 3 0.123593D+01 0.091995 0.211827 Vib (V=0) 4 0.111582D+01 0.047593 0.109587 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.588134D+05 4.769476 10.982125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022272 -0.000008468 0.000019525 2 6 -0.000041000 -0.000020870 -0.000001982 3 6 0.000041000 0.000020870 -0.000001982 4 6 -0.000022272 0.000008468 0.000019525 5 6 0.000004505 0.000040204 -0.000020727 6 6 -0.000004505 -0.000040204 -0.000020727 7 1 -0.000014264 -0.000005209 -0.000012712 8 1 0.000013069 -0.000002316 0.000011300 9 1 0.000014264 0.000005209 -0.000012712 10 1 0.000012756 -0.000006421 0.000001980 11 1 -0.000024330 0.000018769 -0.000009062 12 1 -0.000012756 0.000006421 0.000001980 13 1 0.000024330 -0.000018769 -0.000009062 14 1 0.000002937 -0.000022048 0.000011678 15 1 -0.000002937 0.000022048 0.000011678 16 1 -0.000013069 0.000002316 0.000011300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041000 RMS 0.000017909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028934 RMS 0.000008279 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 --- 0.00116 0.00301 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04495 0.05970 0.06624 Eigenvalues --- 0.06833 0.07626 0.07643 0.07834 0.09215 Eigenvalues --- 0.09508 0.10804 0.10837 0.14155 0.15161 Eigenvalues --- 0.15894 0.24481 0.24781 0.25344 0.25398 Eigenvalues --- 0.25456 0.25485 0.25960 0.27122 0.27346 Eigenvalues --- 0.27979 0.32131 0.36333 0.36527 0.38200 Eigenvalues --- 0.43746 0.71693 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021136 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.20D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 0.00000 0.00000 0.00005 0.00005 2.90481 R2 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R3 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R4 2.09349 0.00003 0.00000 0.00009 0.00009 2.09358 R5 2.90001 -0.00001 0.00000 -0.00001 -0.00001 2.90000 R6 2.09209 -0.00001 0.00000 -0.00007 -0.00007 2.09202 R7 2.08759 0.00002 0.00000 0.00006 0.00006 2.08765 R8 2.90475 0.00000 0.00000 0.00005 0.00005 2.90481 R9 2.08759 0.00002 0.00000 0.00006 0.00006 2.08765 R10 2.09209 -0.00001 0.00000 -0.00007 -0.00007 2.09202 R11 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R12 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R13 2.09349 0.00003 0.00000 0.00009 0.00009 2.09358 R14 2.52653 -0.00001 0.00000 -0.00003 -0.00003 2.52649 R15 2.05690 0.00002 0.00000 0.00008 0.00008 2.05698 R16 2.05690 0.00002 0.00000 0.00008 0.00008 2.05698 A1 1.96380 0.00000 0.00000 -0.00007 -0.00007 1.96373 A2 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A3 1.91471 -0.00001 0.00000 -0.00011 -0.00011 1.91460 A4 1.89562 0.00000 0.00000 -0.00009 -0.00009 1.89553 A5 1.92039 0.00001 0.00000 0.00014 0.00014 1.92053 A6 1.84887 0.00001 0.00000 0.00014 0.00014 1.84901 A7 1.93534 0.00000 0.00000 -0.00012 -0.00012 1.93521 A8 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A9 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92148 A10 1.91299 0.00000 0.00000 0.00003 0.00003 1.91302 A11 1.92470 -0.00001 0.00000 -0.00005 -0.00005 1.92465 A12 1.85580 0.00001 0.00000 0.00019 0.00019 1.85599 A13 1.93534 0.00000 0.00000 -0.00012 -0.00012 1.93521 A14 1.92470 -0.00001 0.00000 -0.00005 -0.00005 1.92465 A15 1.91299 0.00000 0.00000 0.00003 0.00003 1.91302 A16 1.92148 0.00000 0.00000 -0.00001 -0.00001 1.92148 A17 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A18 1.85580 0.00001 0.00000 0.00019 0.00019 1.85599 A19 1.96380 0.00000 0.00000 -0.00007 -0.00007 1.96373 A20 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A21 1.91471 -0.00001 0.00000 -0.00011 -0.00011 1.91460 A22 1.89562 0.00000 0.00000 -0.00009 -0.00009 1.89553 A23 1.92039 0.00001 0.00000 0.00014 0.00014 1.92053 A24 1.84887 0.00001 0.00000 0.00014 0.00014 1.84901 A25 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A26 2.00593 -0.00001 0.00000 -0.00011 -0.00011 2.00583 A27 2.12328 0.00001 0.00000 0.00012 0.00012 2.12340 A28 2.15386 0.00000 0.00000 -0.00001 -0.00001 2.15385 A29 2.00593 -0.00001 0.00000 -0.00011 -0.00011 2.00583 A30 2.12328 0.00001 0.00000 0.00012 0.00012 2.12340 D1 -0.77132 0.00000 0.00000 -0.00036 -0.00036 -0.77168 D2 1.34229 0.00000 0.00000 -0.00042 -0.00042 1.34187 D3 -2.90611 0.00000 0.00000 -0.00021 -0.00021 -2.90632 D4 1.34249 -0.00001 0.00000 -0.00052 -0.00052 1.34198 D5 -2.82708 -0.00001 0.00000 -0.00057 -0.00057 -2.82766 D6 -0.79229 0.00000 0.00000 -0.00036 -0.00036 -0.79266 D7 -2.91532 0.00000 0.00000 -0.00041 -0.00041 -2.91573 D8 -0.80171 0.00000 0.00000 -0.00047 -0.00047 -0.80218 D9 1.23308 0.00000 0.00000 -0.00026 -0.00026 1.23282 D10 0.27753 0.00000 0.00000 0.00040 0.00040 0.27793 D11 -2.87997 0.00000 0.00000 0.00027 0.00027 -2.87970 D12 -1.84838 0.00000 0.00000 0.00050 0.00050 -1.84788 D13 1.27731 0.00000 0.00000 0.00038 0.00038 1.27768 D14 2.41834 -0.00001 0.00000 0.00031 0.00031 2.41865 D15 -0.73916 -0.00001 0.00000 0.00018 0.00018 -0.73898 D16 1.03491 0.00000 0.00000 0.00035 0.00035 1.03526 D17 -3.11536 0.00000 0.00000 0.00023 0.00023 -3.11513 D18 -1.07803 0.00000 0.00000 0.00045 0.00045 -1.07759 D19 -1.07803 0.00000 0.00000 0.00045 0.00045 -1.07759 D20 1.05488 0.00000 0.00000 0.00032 0.00032 1.05520 D21 3.09221 0.00001 0.00000 0.00054 0.00054 3.09275 D22 -3.11536 0.00000 0.00000 0.00023 0.00023 -3.11513 D23 -0.98244 0.00000 0.00000 0.00010 0.00010 -0.98234 D24 1.05488 0.00000 0.00000 0.00032 0.00032 1.05520 D25 -0.77132 0.00000 0.00000 -0.00036 -0.00036 -0.77168 D26 1.34249 -0.00001 0.00000 -0.00052 -0.00052 1.34198 D27 -2.91532 0.00000 0.00000 -0.00041 -0.00041 -2.91573 D28 -2.90611 0.00000 0.00000 -0.00021 -0.00021 -2.90632 D29 -0.79229 0.00000 0.00000 -0.00036 -0.00036 -0.79266 D30 1.23308 0.00000 0.00000 -0.00026 -0.00026 1.23282 D31 1.34229 0.00000 0.00000 -0.00042 -0.00042 1.34187 D32 -2.82708 -0.00001 0.00000 -0.00057 -0.00057 -2.82766 D33 -0.80171 0.00000 0.00000 -0.00047 -0.00047 -0.80218 D34 0.27753 0.00000 0.00000 0.00040 0.00040 0.27793 D35 -2.87997 0.00000 0.00000 0.00027 0.00027 -2.87970 D36 -1.84838 0.00000 0.00000 0.00050 0.00050 -1.84788 D37 1.27731 0.00000 0.00000 0.00038 0.00038 1.27768 D38 2.41834 -0.00001 0.00000 0.00031 0.00031 2.41865 D39 -0.73916 -0.00001 0.00000 0.00018 0.00018 -0.73898 D40 -0.02527 -0.00001 0.00000 -0.00043 -0.00043 -0.02570 D41 3.13327 0.00000 0.00000 -0.00029 -0.00029 3.13297 D42 3.13327 0.00000 0.00000 -0.00029 -0.00029 3.13297 D43 0.00862 0.00000 0.00000 -0.00016 -0.00016 0.00846 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.204107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1105 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1078 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5371 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1047 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1105 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1078 -DE/DX = 0.0 ! ! R14 R(5,6) 1.337 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5174 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8271 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.7048 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.611 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0303 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8866 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5417 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.0928 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.606 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.277 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3297 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8866 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.277 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.606 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0928 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5417 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3297 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5174 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8271 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.7048 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.611 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0303 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9323 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4071 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9315 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6549 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4071 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9315 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6549 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.1935 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.9073 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.5078 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.9193 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.9799 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.395 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.0355 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9347 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6502 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.9014 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -165.0101 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.9043 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.1842 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5605 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.351 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.2961 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.4969 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7668 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7668 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.4402 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.1704 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.4969 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.2899 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4402 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.1935 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.9193 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0355 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.5078 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.395 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.6502 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.9073 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -161.9799 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9347 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.9014 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0101 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.9043 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1842 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.5605 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.351 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.448 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.523 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.523 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|NU414|20-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.004892,1.494904,0.054284|C,-0.362427,0.676321, -1.193821|C,0.362427,-0.676321,-1.193821|C,-0.004892,-1.494904,0.05428 4|C,0.004892,-0.668472,1.307054|C,-0.004892,0.668472,1.307054|H,0.1124 2,-1.244647,-2.107539|H,-1.456843,0.511305,-1.219571|H,-0.11242,1.2446 47,-2.107539|H,1.015442,1.938179,-0.069975|H,-0.691599,2.35009,0.15840 9|H,-1.015442,-1.938179,-0.069975|H,0.691599,-2.35009,0.158409|H,0.005 078,-1.239715,2.233573|H,-0.005078,1.239715,2.233573|H,1.456843,-0.511 305,-1.219571||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=9 .256e-010|RMSF=1.791e-005|ZeroPoint=0.1357976|Thermal=0.1414947|Dipole 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06,-0.00000294,0.00002205,-0.00001168,0.00000294,-0.00002205,-0.000011 68,0.00001307,-0.00000232,-0.00001130|||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 16:01:48 2017.