Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8572. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene p roduct minimum 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.49047 0.05416 0.11436 H 1.85819 -0.07016 1.15487 H 2.39457 0.15802 -0.5174 C 0.66711 1.307 0.04397 H 1.23703 2.23343 0.08539 C -0.66699 1.30703 -0.04391 H -1.23681 2.2335 -0.08532 C -1.49048 0.0543 -0.1145 H -2.39461 0.15822 0.51726 H -1.85794 -0.07004 -1.15505 C -0.70096 -1.19367 0.31223 H -0.6162 -1.2189 1.41567 H -1.24959 -2.10748 0.0216 C 0.70084 -1.19379 -0.31215 H 0.61605 -1.21916 -1.41562 H 1.24935 -2.10763 -0.02142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 estimate D2E/DX2 ! ! R2 R(1,3) 1.1078 estimate D2E/DX2 ! ! R3 R(1,4) 1.5008 estimate D2E/DX2 ! ! R4 R(1,14) 1.5371 estimate D2E/DX2 ! ! R5 R(4,5) 1.0885 estimate D2E/DX2 ! ! R6 R(4,6) 1.337 estimate D2E/DX2 ! ! R7 R(6,7) 1.0885 estimate D2E/DX2 ! ! R8 R(6,8) 1.5008 estimate D2E/DX2 ! ! R9 R(8,9) 1.1079 estimate D2E/DX2 ! ! R10 R(8,10) 1.1105 estimate D2E/DX2 ! ! R11 R(8,11) 1.5371 estimate D2E/DX2 ! ! R12 R(11,12) 1.107 estimate D2E/DX2 ! ! R13 R(11,13) 1.1048 estimate D2E/DX2 ! ! R14 R(11,14) 1.5346 estimate D2E/DX2 ! ! R15 R(14,15) 1.107 estimate D2E/DX2 ! ! R16 R(14,16) 1.1048 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9369 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.605 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.8268 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.042 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.7007 estimate D2E/DX2 ! ! A6 A(4,1,14) 112.512 estimate D2E/DX2 ! ! A7 A(1,4,5) 114.9267 estimate D2E/DX2 ! ! A8 A(1,4,6) 123.4032 estimate D2E/DX2 ! ! A9 A(5,4,6) 121.6636 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.6616 estimate D2E/DX2 ! ! A11 A(4,6,8) 123.4061 estimate D2E/DX2 ! ! A12 A(7,6,8) 114.9256 estimate D2E/DX2 ! ! A13 A(6,8,9) 110.0394 estimate D2E/DX2 ! ! A14 A(6,8,10) 108.6075 estimate D2E/DX2 ! ! A15 A(6,8,11) 112.5068 estimate D2E/DX2 ! ! A16 A(9,8,10) 105.9488 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.6952 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.827 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.5459 estimate D2E/DX2 ! ! A20 A(8,11,13) 110.0871 estimate D2E/DX2 ! ! A21 A(8,11,14) 110.8729 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.3432 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.6105 estimate D2E/DX2 ! ! A24 A(13,11,14) 110.2754 estimate D2E/DX2 ! ! A25 A(1,14,11) 110.8731 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.5441 estimate D2E/DX2 ! ! A27 A(1,14,16) 110.0892 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.6098 estimate D2E/DX2 ! ! A29 A(11,14,16) 110.2759 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.3429 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 73.2145 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -105.8686 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -42.3293 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 138.5877 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -164.9879 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 15.9291 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 76.8753 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -162.0262 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -45.4261 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -167.0763 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -45.9779 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 70.6223 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -44.226 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 76.8725 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -166.5274 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.5018 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -1.4833 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.4787 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.4936 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 138.5913 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -105.8508 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 15.9454 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -42.3332 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 73.2246 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -164.9791 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 76.8586 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -166.5409 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -44.2418 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -45.9807 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 70.6197 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -167.0811 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -162.0402 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -45.4398 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 76.8594 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 59.3409 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -61.7187 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -178.4665 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -61.7213 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 177.219 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 60.4713 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -178.4696 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 60.4707 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -56.277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490474 0.054161 0.114363 2 1 0 1.858186 -0.070159 1.154869 3 1 0 2.394566 0.158016 -0.517396 4 6 0 0.667113 1.306995 0.043968 5 1 0 1.237031 2.233432 0.085390 6 6 0 -0.666991 1.307034 -0.043910 7 1 0 -1.236812 2.233504 -0.085320 8 6 0 -1.490475 0.054296 -0.114498 9 1 0 -2.394605 0.158218 0.517260 10 1 0 -1.857942 -0.070035 -1.155047 11 6 0 -0.700964 -1.193665 0.312228 12 1 0 -0.616199 -1.218904 1.415667 13 1 0 -1.249590 -2.107481 0.021603 14 6 0 0.700835 -1.193788 -0.312149 15 1 0 0.616051 -1.219158 -1.415615 16 1 0 1.249353 -2.107629 -0.021422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110550 0.000000 3 H 1.107830 1.770943 0.000000 4 C 1.500824 2.132911 2.149273 0.000000 5 H 2.194150 2.614603 2.451650 1.088489 0.000000 6 C 2.499879 3.116127 3.304174 1.336995 2.121375 7 H 3.496784 4.052647 4.204907 2.121336 2.479726 8 C 2.989721 3.583338 3.907253 2.499910 3.496838 9 H 3.907300 4.306383 4.899660 3.304211 4.204974 10 H 3.583115 4.375536 4.306092 3.116047 4.052592 11 C 2.529550 2.919171 3.478164 2.863023 3.943637 12 H 2.784270 2.740477 3.833712 3.147795 4.137961 13 H 3.491311 3.885002 4.324681 3.915724 5.003087 14 C 1.537146 2.180400 2.176746 2.526237 3.491616 15 H 2.174118 3.077415 2.422090 2.917951 3.815627 16 H 2.179429 2.430149 2.586629 3.464525 4.342392 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.500820 2.194116 0.000000 9 H 2.149265 2.451612 1.107867 0.000000 10 H 2.132911 2.614653 1.110510 1.771078 0.000000 11 C 2.526160 3.491513 1.537150 2.176705 2.180376 12 H 2.917757 3.815396 2.174121 2.422050 3.077401 13 H 3.464481 4.342320 2.179410 2.586528 2.430182 14 C 2.863042 3.943635 2.529549 3.478159 2.919013 15 H 3.147923 4.138075 2.784249 3.833695 2.740259 16 H 3.915712 5.003053 3.491309 4.324658 3.884865 11 12 13 14 15 11 C 0.000000 12 H 1.106978 0.000000 13 H 1.104768 1.770358 0.000000 14 C 1.534564 2.172684 2.179537 0.000000 15 H 2.172699 3.087814 2.517008 1.107009 0.000000 16 H 2.179539 2.517010 2.499313 1.104762 1.770375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490474 0.054161 -0.114363 2 1 0 -1.858186 -0.070159 -1.154869 3 1 0 -2.394566 0.158015 0.517396 4 6 0 -0.667114 1.306995 -0.043968 5 1 0 -1.237032 2.233432 -0.085390 6 6 0 0.666990 1.307034 0.043910 7 1 0 1.236811 2.233504 0.085320 8 6 0 1.490475 0.054296 0.114498 9 1 0 2.394605 0.158219 -0.517260 10 1 0 1.857942 -0.070035 1.155047 11 6 0 0.700964 -1.193665 -0.312228 12 1 0 0.616199 -1.218904 -1.415667 13 1 0 1.249590 -2.107481 -0.021603 14 6 0 -0.700835 -1.193788 0.312149 15 1 0 -0.616051 -1.219158 1.415615 16 1 0 -1.249353 -2.107629 0.021422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114340 4.5414672 2.5449287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.816588062930 0.102348686541 -0.216114708654 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 H2 Shell 2 S 6 bf 5 - 5 -3.511462981288 -0.132582236128 -2.182386088279 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 H3 Shell 3 S 6 bf 6 - 6 -4.525074389828 0.298605776515 0.977736783332 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 C4 Shell 4 SP 6 bf 7 - 10 -1.260661843056 2.469862216781 -0.083087437530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.337651209136 4.220574162934 -0.161363673406 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 C6 Shell 6 SP 6 bf 12 - 15 1.260429349713 2.469936532260 0.082977915576 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 16 - 16 2.337234556587 4.220711365768 0.161231474739 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 C8 Shell 8 SP 6 bf 17 - 20 2.816589163107 0.102605176329 0.216369903844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.525147203636 0.298989713086 -0.977479698415 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 22 - 22 3.511001213403 -0.132346193783 2.182722541692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.324630170581 -2.255699702831 -0.590025369938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 1.164447546583 -2.303394539848 -2.675222884283 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 28 - 28 2.361383482010 -3.982561425295 -0.040823712568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.324386032715 -2.255932786570 0.589876163735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -1.164167480548 -2.303875099404 2.675124700686 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 -2.360934409613 -3.982842258907 0.040481754300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4434410999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618506157659E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9997 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07421 -0.94993 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64370 -0.61395 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47267 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22836 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07421 -0.94993 -0.94372 -0.78954 -0.76556 1 1 C 1S 0.35174 0.47040 0.01435 0.37328 -0.06235 2 1PX 0.09828 -0.01246 0.01792 -0.14536 0.01424 3 1PY -0.01020 0.00214 0.18626 0.02902 -0.26154 4 1PZ 0.01705 0.01386 -0.01430 -0.02717 0.08794 5 2 H 1S 0.13931 0.20669 -0.00151 0.20594 -0.06219 6 3 H 1S 0.12826 0.22267 0.00405 0.22806 -0.01976 7 4 C 1S 0.33872 0.20513 0.45368 -0.18041 -0.25644 8 1PX 0.06329 -0.16363 0.13821 -0.22762 0.18871 9 1PY -0.09562 -0.08123 0.05783 -0.17470 -0.01224 10 1PZ 0.00419 -0.00983 0.00669 -0.01882 0.04220 11 5 H 1S 0.10636 0.10339 0.19806 -0.09726 -0.18343 12 6 C 1S 0.33873 -0.20502 0.45373 -0.18039 0.25644 13 1PX -0.06327 -0.16366 -0.13818 0.22764 0.18870 14 1PY -0.09562 0.08123 0.05781 -0.17469 0.01227 15 1PZ -0.00418 -0.00985 -0.00668 0.01885 0.04222 16 7 H 1S 0.10637 -0.10335 0.19809 -0.09726 0.18343 17 8 C 1S 0.35176 -0.47037 0.01446 0.37330 0.06235 18 1PX -0.09829 -0.01245 -0.01794 0.14533 0.01420 19 1PY -0.01021 -0.00210 0.18625 0.02902 0.26152 20 1PZ -0.01707 0.01388 0.01430 0.02720 0.08795 21 9 H 1S 0.12827 -0.22265 0.00410 0.22804 0.01975 22 10 H 1S 0.13932 -0.20667 -0.00146 0.20595 0.06220 23 11 C 1S 0.37256 -0.22646 -0.36340 -0.20706 -0.36622 24 1PX -0.04602 -0.15030 0.06396 0.15560 -0.16479 25 1PY 0.07606 -0.07419 0.06415 0.15981 0.05111 26 1PZ 0.04223 -0.00837 -0.02668 0.00498 0.11799 27 12 H 1S 0.15406 -0.08947 -0.15302 -0.10279 -0.22763 28 13 H 1S 0.13759 -0.11152 -0.18048 -0.12498 -0.22125 29 14 C 1S 0.37254 0.22639 -0.36345 -0.20708 0.36622 30 1PX 0.04602 -0.15033 -0.06393 -0.15560 -0.16478 31 1PY 0.07607 0.07420 0.06411 0.15979 -0.05114 32 1PZ -0.04222 -0.00836 0.02669 -0.00494 0.11798 33 15 H 1S 0.15405 0.08944 -0.15305 -0.10278 0.22762 34 16 H 1S 0.13758 0.11149 -0.18051 -0.12500 0.22125 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61395 -0.55264 -0.52877 -0.50813 1 1 C 1S -0.16409 0.00406 0.11727 0.00859 0.02500 2 1PX 0.11776 -0.31391 -0.20622 0.04361 -0.11092 3 1PY 0.16423 -0.00024 0.06493 0.06017 -0.30162 4 1PZ 0.19077 -0.01220 0.25316 -0.44363 -0.10582 5 2 H 1S -0.22962 0.08174 -0.06686 0.28341 0.13600 6 3 H 1S -0.05871 0.16969 0.28163 -0.20090 0.01254 7 4 C 1S 0.25454 0.01575 -0.14197 0.00066 -0.00379 8 1PX -0.17413 -0.18381 0.06968 -0.06673 0.46467 9 1PY 0.09997 0.36178 -0.11026 -0.01708 0.04188 10 1PZ 0.06530 -0.01100 0.15676 -0.08700 0.01309 11 5 H 1S 0.23656 0.27345 -0.17103 0.01769 -0.16180 12 6 C 1S -0.25453 0.01573 0.14196 0.00069 -0.00379 13 1PX -0.17417 0.18377 0.06960 0.06675 -0.46467 14 1PY -0.10001 0.36178 0.11030 -0.01704 0.04185 15 1PZ 0.06531 0.01100 0.15674 0.08705 -0.01315 16 7 H 1S -0.23659 0.27342 0.17102 0.01773 -0.16179 17 8 C 1S 0.16410 0.00410 -0.11729 0.00858 0.02501 18 1PX 0.11770 0.31390 -0.20624 -0.04369 0.11096 19 1PY -0.16424 -0.00024 -0.06498 0.06019 -0.30161 20 1PZ 0.19086 0.01225 0.25313 0.44369 0.10581 21 9 H 1S 0.05865 0.16969 -0.28163 -0.20095 0.01257 22 10 H 1S 0.22966 0.08174 0.06687 0.28344 0.13600 23 11 C 1S -0.13322 0.01386 0.12674 -0.00852 -0.04563 24 1PX 0.06080 0.12896 0.14904 -0.20593 0.30954 25 1PY 0.05466 -0.26608 -0.16446 -0.14201 -0.02837 26 1PZ 0.29154 -0.03628 0.23890 0.26215 0.05539 27 12 H 1S -0.25370 0.03050 -0.11169 -0.17180 -0.07834 28 13 H 1S -0.02316 0.19014 0.25643 0.05747 0.11957 29 14 C 1S 0.13322 0.01387 -0.12674 -0.00855 -0.04563 30 1PX 0.06085 -0.12891 0.14906 0.20590 -0.30955 31 1PY -0.05467 -0.26611 0.16446 -0.14195 -0.02839 32 1PZ 0.29149 0.03631 0.23892 -0.26230 -0.05542 33 15 H 1S 0.25367 0.03054 0.11170 -0.17191 -0.07837 34 16 H 1S 0.02314 0.19013 -0.25644 0.05749 0.11957 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47827 -0.47267 -0.41844 -0.41194 1 1 C 1S 0.01582 -0.01643 0.09653 -0.01738 -0.03026 2 1PX 0.04410 0.01569 0.45966 0.16581 -0.29154 3 1PY -0.32318 -0.09597 -0.00628 -0.00873 0.07684 4 1PZ -0.03168 0.35521 0.04792 -0.24086 -0.11443 5 2 H 1S 0.04743 -0.25459 -0.09861 0.14034 0.15106 6 3 H 1S -0.05380 0.12886 -0.21932 -0.23876 0.13779 7 4 C 1S -0.07104 0.03479 0.04214 0.00504 -0.02503 8 1PX -0.04359 -0.03532 -0.00531 -0.11795 0.23186 9 1PY 0.33652 0.07375 -0.28155 -0.00747 0.03068 10 1PZ -0.00843 0.26866 0.01353 -0.06578 -0.00281 11 5 H 1S 0.19562 0.07655 -0.16572 0.05345 -0.10166 12 6 C 1S -0.07106 -0.03480 -0.04213 0.00504 -0.02503 13 1PX 0.04357 -0.03536 -0.00529 0.11796 -0.23186 14 1PY 0.33654 -0.07369 0.28150 -0.00750 0.03077 15 1PZ 0.00835 0.26865 0.01351 0.06569 0.00270 16 7 H 1S 0.19562 -0.07654 0.16571 0.05342 -0.10158 17 8 C 1S 0.01580 0.01643 -0.09650 -0.01740 -0.03024 18 1PX -0.04400 0.01568 0.45966 -0.16585 0.29157 19 1PY -0.32314 0.09596 0.00638 -0.00868 0.07676 20 1PZ 0.03166 0.35515 0.04796 0.24080 0.11444 21 9 H 1S -0.05375 -0.12882 0.21933 -0.23875 0.13782 22 10 H 1S 0.04744 0.25457 0.09858 0.14031 0.15105 23 11 C 1S 0.06605 0.01047 -0.04029 -0.03224 -0.00499 24 1PX -0.09562 -0.15583 -0.00818 0.27596 -0.36271 25 1PY 0.39098 -0.03165 -0.28867 0.04202 -0.00620 26 1PZ 0.08585 -0.31737 -0.03418 -0.39028 -0.24423 27 12 H 1S -0.02926 0.24709 0.01024 0.29098 0.23023 28 13 H 1S -0.23249 -0.09839 0.15576 -0.01657 -0.20818 29 14 C 1S 0.06605 -0.01048 0.04027 -0.03225 -0.00498 30 1PX 0.09557 -0.15589 -0.00825 -0.27594 0.36272 31 1PY 0.39108 0.03170 0.28860 0.04202 -0.00628 32 1PZ -0.08582 -0.31721 -0.03414 0.39035 0.24424 33 15 H 1S -0.02927 -0.24698 -0.01025 0.29102 0.23024 34 16 H 1S -0.23254 0.09835 -0.15571 -0.01664 -0.20812 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05573 0.15171 0.15377 1 1 C 1S -0.00209 -0.00037 0.00799 -0.01861 0.11421 2 1PX -0.00714 0.01550 0.00963 -0.01675 0.23305 3 1PY -0.38136 -0.00591 -0.01536 0.47145 -0.17729 4 1PZ -0.03453 -0.21402 -0.01014 -0.06422 0.06442 5 2 H 1S 0.06520 0.18923 0.11217 0.00754 0.03370 6 3 H 1S -0.04338 -0.13317 -0.08198 -0.01066 0.13887 7 4 C 1S -0.00562 0.00022 0.00088 -0.09779 -0.01307 8 1PX 0.02672 -0.03987 -0.04911 0.10131 0.11253 9 1PY 0.33262 0.00751 -0.00018 0.27048 0.02569 10 1PZ -0.03178 0.62642 0.68991 0.03735 -0.00047 11 5 H 1S 0.24161 0.00380 0.00203 -0.15876 0.07884 12 6 C 1S 0.00563 -0.00025 0.00091 -0.09783 0.01319 13 1PX 0.02666 -0.03993 0.04914 -0.10118 0.11266 14 1PY -0.33264 -0.00745 -0.00024 0.27047 -0.02606 15 1PZ -0.03175 0.62644 -0.68990 -0.03739 -0.00042 16 7 H 1S -0.24167 -0.00381 0.00201 -0.15885 -0.07859 17 8 C 1S 0.00208 0.00036 0.00799 -0.01877 -0.11413 18 1PX -0.00705 0.01553 -0.00962 0.01705 0.23297 19 1PY 0.38141 0.00590 -0.01538 0.47180 0.17660 20 1PZ -0.03452 -0.21397 0.01014 0.06433 0.06434 21 9 H 1S 0.04346 0.13315 -0.08196 -0.01087 -0.13889 22 10 H 1S -0.06518 -0.18920 0.11216 0.00748 -0.03368 23 11 C 1S -0.01656 0.00370 -0.02057 0.11113 -0.05657 24 1PX -0.00507 0.04034 -0.01802 0.13155 0.54862 25 1PY -0.33768 0.03794 -0.03035 0.30839 0.19257 26 1PZ 0.04190 0.04002 -0.01119 0.08389 -0.09605 27 12 H 1S -0.03871 -0.04041 0.00443 0.00861 -0.00170 28 13 H 1S 0.24251 -0.00111 -0.00175 0.14610 -0.08006 29 14 C 1S 0.01655 -0.00369 -0.02056 0.11119 0.05639 30 1PX -0.00496 0.04036 0.01801 -0.13077 0.54886 31 1PY 0.33762 -0.03791 -0.03033 0.30806 -0.19299 32 1PZ 0.04193 0.04005 0.01118 -0.08397 -0.09593 33 15 H 1S 0.03870 0.04045 0.00443 0.00862 0.00167 34 16 H 1S -0.24254 0.00108 -0.00176 0.14620 0.07984 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18257 0.20905 0.21340 1 1 C 1S -0.01138 -0.25470 0.14194 0.01946 0.01444 2 1PX 0.04359 -0.40702 0.26188 0.17435 0.15901 3 1PY 0.43480 -0.04390 0.12532 -0.04995 -0.01447 4 1PZ -0.08172 -0.14266 0.14937 -0.26800 -0.38569 5 2 H 1S -0.00856 -0.10258 0.16320 -0.22907 -0.33467 6 3 H 1S 0.07358 -0.06482 -0.00766 0.29033 0.34277 7 4 C 1S -0.17039 0.16446 -0.10547 0.05473 -0.03619 8 1PX 0.17966 -0.12861 0.29052 0.17646 0.01759 9 1PY 0.22489 -0.28733 0.15659 -0.03084 0.01969 10 1PZ 0.02115 0.02398 0.00925 0.03871 0.08694 11 5 H 1S 0.05049 0.05807 0.13511 0.07796 0.02205 12 6 C 1S 0.17032 0.16450 0.10550 -0.05479 -0.03595 13 1PX 0.17961 0.12862 0.29054 0.17642 -0.01788 14 1PY -0.22474 -0.28735 -0.15665 0.03096 0.01960 15 1PZ 0.02122 -0.02394 0.00930 0.03857 -0.08699 16 7 H 1S -0.05052 0.05808 -0.13506 -0.07799 0.02208 17 8 C 1S 0.01145 -0.25464 -0.14199 -0.01928 0.01427 18 1PX 0.04350 0.40703 0.26201 0.17416 -0.15933 19 1PY -0.43470 -0.04395 -0.12528 0.04994 -0.01456 20 1PZ -0.08175 0.14263 0.14938 -0.26738 0.38596 21 9 H 1S -0.07355 -0.06494 0.00757 -0.28990 0.34328 22 10 H 1S 0.00859 -0.10252 -0.16316 0.22843 -0.33478 23 11 C 1S -0.20440 0.12850 0.19095 0.10841 -0.02820 24 1PX 0.07836 0.12108 -0.18681 -0.21428 0.07829 25 1PY -0.25392 0.23919 0.08559 0.21036 -0.07361 26 1PZ -0.23645 0.11058 0.29507 -0.10239 0.15205 27 12 H 1S -0.11196 0.03986 0.18310 -0.22285 0.18753 28 13 H 1S -0.03377 0.01100 -0.09409 0.23162 -0.12354 29 14 C 1S 0.20436 0.12862 -0.19091 -0.10848 -0.02810 30 1PX 0.07834 -0.12100 -0.18682 -0.21437 -0.07790 31 1PY 0.25393 0.23926 -0.08556 -0.21058 -0.07324 32 1PZ -0.23641 -0.11070 0.29507 -0.10269 -0.15172 33 15 H 1S 0.11198 0.03995 -0.18313 0.22320 0.18704 34 16 H 1S 0.03378 0.01097 0.09413 -0.23189 -0.12302 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22836 0.23396 0.23762 1 1 C 1S -0.12621 0.04567 0.28343 -0.06909 -0.03477 2 1PX 0.11460 -0.02560 -0.01734 0.02608 0.19941 3 1PY -0.02100 0.04430 0.01997 0.15811 0.03663 4 1PZ -0.08101 0.31896 -0.08045 0.14695 -0.01525 5 2 H 1S 0.03788 0.25097 -0.25737 0.18230 0.06373 6 3 H 1S 0.21508 -0.23353 -0.16146 -0.03257 0.16147 7 4 C 1S -0.14902 -0.04711 -0.43915 -0.23758 -0.07834 8 1PX 0.10273 0.01377 -0.26860 0.19627 -0.32181 9 1PY -0.15987 0.02600 -0.01128 -0.16131 0.32257 10 1PZ 0.02450 -0.02541 -0.01026 -0.01093 -0.01671 11 5 H 1S 0.28710 0.02353 0.20985 0.36692 -0.32525 12 6 C 1S -0.14878 0.04712 0.43916 -0.23773 0.07788 13 1PX -0.10277 0.01378 -0.26862 -0.19592 -0.32217 14 1PY -0.15982 -0.02599 0.01131 -0.16082 -0.32282 15 1PZ -0.02450 -0.02539 -0.01020 0.01095 -0.01672 16 7 H 1S 0.28689 -0.02356 -0.20990 0.36651 0.32590 17 8 C 1S -0.12639 -0.04576 -0.28332 -0.06889 0.03503 18 1PX -0.11462 -0.02569 -0.01715 -0.02622 0.19950 19 1PY -0.02103 -0.04426 -0.01988 0.15821 -0.03638 20 1PZ 0.08106 0.31893 -0.08069 -0.14710 -0.01528 21 9 H 1S 0.21525 0.23361 0.16113 -0.03267 -0.16173 22 10 H 1S 0.03795 -0.25090 0.25750 0.18237 -0.06385 23 11 C 1S -0.12875 0.01820 0.05147 0.03241 -0.14548 24 1PX -0.14957 -0.07356 0.01641 0.13697 -0.03989 25 1PY 0.21216 0.23745 0.08474 -0.07605 0.14650 26 1PZ -0.18865 -0.25244 0.02690 0.23803 0.06383 27 12 H 1S -0.12412 -0.26806 -0.01040 0.19512 0.14835 28 13 H 1S 0.37442 0.27146 0.00202 -0.19476 0.19164 29 14 C 1S -0.12877 -0.01818 -0.05135 0.03221 0.14553 30 1PX 0.14947 -0.07374 0.01634 -0.13692 -0.03999 31 1PY 0.21191 -0.23760 -0.08484 -0.07565 -0.14663 32 1PZ 0.18850 -0.25289 0.02682 -0.23800 0.06365 33 15 H 1S -0.12391 0.26844 0.01040 0.19520 -0.14821 34 16 H 1S 0.37416 -0.27181 -0.00222 -0.19435 -0.19184 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37863 -0.10772 0.06988 0.30944 2 1PX -0.18825 -0.06593 -0.03332 -0.17660 3 1PY 0.04368 0.05307 -0.08476 0.02558 4 1PZ -0.09160 -0.01196 0.09189 -0.05235 5 2 H 1S -0.34339 0.04472 -0.00506 -0.25721 6 3 H 1S -0.30999 0.03079 -0.10568 -0.25784 7 4 C 1S -0.14783 -0.06201 0.04967 0.23634 8 1PX 0.14501 0.09700 -0.04293 0.23013 9 1PY -0.02970 -0.23159 0.03633 0.20107 10 1PZ 0.02337 0.01044 -0.02339 0.01837 11 5 H 1S 0.18976 0.24436 -0.07341 -0.18790 12 6 C 1S -0.14782 0.06201 0.05000 -0.23645 13 1PX -0.14475 0.09699 0.04288 0.23005 14 1PY -0.02921 0.23157 0.03695 -0.20112 15 1PZ -0.02338 0.01040 0.02340 0.01841 16 7 H 1S 0.18930 -0.24436 -0.07403 0.18807 17 8 C 1S 0.37883 0.10736 0.07033 -0.30929 18 1PX 0.18799 -0.06611 0.03334 -0.17644 19 1PY 0.04367 -0.05292 -0.08483 -0.02557 20 1PZ 0.09183 -0.01182 -0.09193 -0.05253 21 9 H 1S -0.30983 -0.03039 -0.10596 0.25756 22 10 H 1S -0.34365 -0.04453 -0.00531 0.25721 23 11 C 1S -0.00641 -0.38425 -0.36191 -0.11635 24 1PX -0.05950 -0.00702 -0.12232 0.05376 25 1PY -0.01824 0.10859 0.09222 0.10921 26 1PZ -0.08629 0.07666 0.25079 0.03918 27 12 H 1S -0.05714 0.31181 0.41704 0.10856 28 13 H 1S 0.04492 0.29684 0.25482 0.10312 29 14 C 1S -0.00632 0.38503 -0.36117 0.11611 30 1PX 0.05953 -0.00733 0.12228 0.05384 31 1PY -0.01814 -0.10881 0.09215 -0.10916 32 1PZ 0.08617 0.07709 -0.25057 0.03893 33 15 H 1S -0.05709 -0.31262 0.41637 -0.10822 34 16 H 1S 0.04490 -0.29745 0.25433 -0.10299 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX -0.04521 1.05374 3 1PY -0.00929 -0.00678 0.98994 4 1PZ -0.01068 -0.02103 0.01998 1.13077 5 2 H 1S 0.50231 -0.25381 -0.10187 -0.79631 0.86093 6 3 H 1S 0.50841 -0.66923 0.08168 0.50362 0.02184 7 4 C 1S 0.23081 0.28230 0.39322 0.03088 -0.00015 8 1PX -0.21609 -0.15599 -0.34602 -0.03044 0.00176 9 1PY -0.37398 -0.38487 -0.46663 -0.04557 0.00215 10 1PZ -0.01537 -0.02506 -0.02610 0.14618 -0.04106 11 5 H 1S -0.02031 -0.01853 -0.02249 -0.00531 0.00899 12 6 C 1S 0.00064 -0.00968 -0.00127 0.00112 0.01569 13 1PX 0.00822 0.02025 0.02485 0.00461 -0.02782 14 1PY 0.00950 -0.00431 0.01302 0.00014 0.00026 15 1PZ 0.00394 0.01091 -0.00428 -0.07086 0.10744 16 7 H 1S 0.04600 0.05108 0.06769 0.00575 -0.00384 17 8 C 1S -0.01992 -0.02067 -0.00823 -0.00413 0.00073 18 1PX 0.02067 0.02055 0.00836 0.00450 -0.00044 19 1PY -0.00822 -0.00836 -0.02739 0.00057 0.00324 20 1PZ 0.00414 0.00451 -0.00057 0.00469 -0.00865 21 9 H 1S 0.00648 0.00512 -0.00095 -0.00317 0.01106 22 10 H 1S 0.00073 0.00044 0.00324 0.00865 -0.01258 23 11 C 1S -0.00373 -0.00568 0.00299 0.00952 -0.00163 24 1PX 0.00562 0.01580 -0.01825 -0.00456 0.00451 25 1PY -0.00607 0.00742 0.01371 -0.01158 0.00536 26 1PZ 0.01209 -0.00723 -0.00462 0.00092 0.00142 27 12 H 1S -0.00903 -0.00387 0.01297 -0.00690 0.01039 28 13 H 1S 0.03534 0.03329 -0.05110 0.01383 0.00233 29 14 C 1S 0.20018 0.24388 -0.34578 0.11794 0.00228 30 1PX -0.21032 -0.13427 0.33480 -0.12124 0.00767 31 1PY 0.36591 0.36018 -0.45900 0.18550 -0.00110 32 1PZ -0.12925 -0.12684 0.19243 0.00718 0.00845 33 15 H 1S 0.00030 -0.00098 0.00636 -0.00802 0.06111 34 16 H 1S -0.01011 -0.01047 0.00310 -0.00170 -0.01438 6 7 8 9 10 6 3 H 1S 0.86747 7 4 C 1S -0.00584 1.10973 8 1PX -0.00458 -0.04116 0.99957 9 1PY 0.00487 0.04519 -0.03500 1.02897 10 1PZ 0.02944 -0.00066 0.00120 -0.00288 1.01836 11 5 H 1S -0.00879 0.56868 -0.41790 0.68298 -0.03008 12 6 C 1S 0.02909 0.32663 0.50995 -0.02050 0.03225 13 1PX -0.03370 -0.50995 -0.59498 0.00838 -0.10636 14 1PY 0.00072 -0.02053 -0.00845 0.13178 -0.00142 15 1PZ -0.08184 -0.03228 -0.10633 0.00149 0.96763 16 7 H 1S -0.00801 -0.01954 -0.01720 0.00672 -0.00171 17 8 C 1S 0.00648 0.00064 -0.00822 0.00950 -0.00394 18 1PX -0.00512 0.00968 0.02026 0.00431 0.01091 19 1PY -0.00095 -0.00126 -0.02485 0.01302 0.00428 20 1PZ 0.00317 -0.00112 0.00460 -0.00015 -0.07085 21 9 H 1S -0.00072 0.02909 0.03371 0.00073 0.08183 22 10 H 1S 0.01106 0.01568 0.02781 0.00025 -0.10743 23 11 C 1S 0.03356 -0.02270 -0.00740 0.01465 0.01530 24 1PX -0.05798 0.00671 -0.02200 -0.01604 0.01368 25 1PY -0.00133 -0.01596 -0.01602 0.00094 0.01875 26 1PZ 0.01731 -0.01130 -0.00228 0.01016 0.00683 27 12 H 1S 0.00579 0.00057 0.00332 -0.00145 -0.00952 28 13 H 1S -0.01137 0.00967 0.00076 -0.00545 -0.00491 29 14 C 1S -0.00941 -0.00004 -0.00431 0.00578 0.00312 30 1PX -0.00298 -0.00662 0.01039 -0.01064 0.00757 31 1PY -0.00845 -0.00628 0.01222 0.01735 0.00775 32 1PZ 0.00448 -0.00628 0.00396 -0.00013 -0.00845 33 15 H 1S -0.01282 -0.00162 0.00380 0.00191 -0.00794 34 16 H 1S 0.00500 0.03628 -0.02946 -0.04842 0.00417 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10973 13 1PX 0.01720 0.04115 0.99957 14 1PY 0.00672 0.04518 0.03500 1.02899 15 1PZ 0.00172 0.00065 0.00119 0.00288 1.01836 16 7 H 1S -0.01712 0.56868 0.41784 0.68302 0.03004 17 8 C 1S 0.04599 0.23081 0.21611 -0.37395 0.01542 18 1PX -0.05109 -0.28234 -0.15605 0.38489 -0.02511 19 1PY 0.06768 0.39320 0.34604 -0.46657 0.02618 20 1PZ -0.00576 -0.03093 -0.03049 0.04565 0.14616 21 9 H 1S -0.00801 -0.00584 0.00458 0.00487 -0.02944 22 10 H 1S -0.00384 -0.00015 -0.00176 0.00215 0.04106 23 11 C 1S 0.00915 -0.00004 0.00431 0.00578 -0.00312 24 1PX -0.00195 0.00662 0.01039 0.01064 0.00757 25 1PY 0.00383 -0.00627 -0.01222 0.01734 -0.00776 26 1PZ 0.00498 0.00628 0.00396 0.00013 -0.00845 27 12 H 1S -0.00045 -0.00162 -0.00380 0.00192 0.00794 28 13 H 1S 0.00893 0.03628 0.02946 -0.04841 -0.00416 29 14 C 1S 0.03288 -0.02270 0.00740 0.01464 -0.01529 30 1PX -0.03022 -0.00671 -0.02200 0.01603 0.01368 31 1PY 0.05193 -0.01596 0.01602 0.00095 -0.01873 32 1PZ -0.01596 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1PZ 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 1PY 1.03964 32 1PZ 0.00000 1.11257 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05374 3 1PY 0.98994 4 1PZ 1.13077 5 2 H 1S 0.86093 6 3 H 1S 0.86747 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02897 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99957 14 1PY 1.02899 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08177 18 1PX 1.05375 19 1PY 0.98994 20 1PZ 1.13073 21 9 H 1S 0.86746 22 10 H 1S 0.86093 23 11 C 1S 1.08548 24 1PX 1.00758 25 1PY 1.03966 26 1PZ 1.11256 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08548 30 1PX 1.00757 31 1PY 1.03964 32 1PZ 1.11257 33 15 H 1S 0.86755 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256207 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860933 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156636 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156646 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867980 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256197 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867465 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245273 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.867553 0.000000 16 H 0.000000 0.000000 0.000000 0.877961 Mulliken charges: 1 1 C -0.256207 2 H 0.139067 3 H 0.132531 4 C -0.156636 5 H 0.132026 6 C -0.156646 7 H 0.132020 8 C -0.256197 9 H 0.132535 10 H 0.139073 11 C -0.245273 12 H 0.132448 13 H 0.122038 14 C -0.245265 15 H 0.132447 16 H 0.122039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015391 4 C -0.024610 6 C -0.024626 8 C 0.015411 11 C 0.009213 14 C 0.009221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464434410999D+02 E-N=-2.509615782346D+02 KE=-2.116782924943D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074215 -1.102652 2 O -0.949927 -0.977656 3 O -0.943725 -0.961583 4 O -0.789540 -0.799995 5 O -0.765563 -0.783398 6 O -0.643703 -0.666787 7 O -0.613947 -0.609350 8 O -0.552637 -0.577843 9 O -0.528773 -0.535126 10 O -0.508130 -0.473792 11 O -0.486562 -0.479514 12 O -0.478267 -0.493966 13 O -0.472671 -0.473755 14 O -0.418444 -0.440431 15 O -0.411940 -0.427068 16 O -0.401287 -0.410095 17 O -0.345592 -0.370904 18 V 0.055732 -0.251857 19 V 0.151705 -0.185182 20 V 0.153767 -0.180223 21 V 0.169456 -0.180532 22 V 0.173654 -0.189188 23 V 0.182567 -0.194471 24 V 0.209049 -0.223855 25 V 0.213401 -0.229215 26 V 0.218691 -0.234945 27 V 0.224116 -0.217965 28 V 0.228363 -0.225495 29 V 0.233958 -0.211890 30 V 0.237617 -0.187511 31 V 0.239421 -0.235695 32 V 0.241704 -0.235114 33 V 0.244143 -0.229691 34 V 0.246816 -0.202500 Total kinetic energy from orbitals=-2.116782924943D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012350 -0.000001919 0.000032545 2 1 -0.000011267 0.000002543 -0.000025581 3 1 0.000015076 0.000003517 -0.000014444 4 6 -0.000044330 -0.000001494 -0.000004214 5 1 0.000000607 0.000006736 0.000004920 6 6 0.000048480 0.000009307 -0.000009941 7 1 -0.000008881 0.000018775 -0.000000615 8 6 -0.000001798 -0.000003752 0.000012327 9 1 -0.000009494 0.000003478 -0.000007103 10 1 -0.000001326 0.000004137 0.000016609 11 6 -0.000040529 -0.000030835 -0.000041963 12 1 -0.000002724 0.000000415 0.000031899 13 1 0.000008400 0.000003774 0.000007914 14 6 0.000038216 -0.000018574 0.000022226 15 1 0.000003557 -0.000000661 -0.000018057 16 1 -0.000006338 0.000004554 -0.000006522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048480 RMS 0.000018461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036980 RMS 0.000009581 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 0.00554 0.01259 0.01383 0.01862 Eigenvalues --- 0.02970 0.03052 0.04116 0.04162 0.04852 Eigenvalues --- 0.05228 0.05738 0.05895 0.07449 0.08024 Eigenvalues --- 0.08027 0.09441 0.09444 0.09522 0.11823 Eigenvalues --- 0.12198 0.15997 0.15999 0.18674 0.18991 Eigenvalues --- 0.21977 0.27961 0.27965 0.28090 0.31499 Eigenvalues --- 0.31901 0.32542 0.32546 0.32827 0.32831 Eigenvalues --- 0.32919 0.32922 0.33160 0.33161 0.34988 Eigenvalues --- 0.34991 0.55659 RFO step: Lambda=-4.39461290D-08 EMin= 5.22357174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013856 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09863 -0.00003 0.00000 -0.00009 -0.00009 2.09855 R2 2.09350 0.00002 0.00000 0.00006 0.00006 2.09356 R3 2.83615 0.00002 0.00000 0.00004 0.00004 2.83619 R4 2.90479 0.00001 0.00000 0.00005 0.00005 2.90484 R5 2.05695 0.00001 0.00000 0.00002 0.00002 2.05696 R6 2.52655 -0.00003 0.00000 -0.00006 -0.00006 2.52649 R7 2.05690 0.00002 0.00000 0.00006 0.00006 2.05696 R8 2.83614 0.00002 0.00000 0.00006 0.00006 2.83620 R9 2.09356 0.00000 0.00000 0.00001 0.00001 2.09358 R10 2.09856 -0.00002 0.00000 -0.00005 -0.00005 2.09851 R11 2.90479 0.00002 0.00000 0.00008 0.00008 2.90487 R12 2.09188 0.00003 0.00000 0.00010 0.00010 2.09198 R13 2.08771 -0.00001 0.00000 -0.00003 -0.00003 2.08768 R14 2.89991 0.00004 0.00000 0.00015 0.00015 2.90006 R15 2.09194 0.00002 0.00000 0.00005 0.00005 2.09200 R16 2.08770 -0.00001 0.00000 -0.00003 -0.00003 2.08767 A1 1.84895 0.00000 0.00000 0.00002 0.00002 1.84897 A2 1.89551 0.00000 0.00000 -0.00002 -0.00002 1.89550 A3 1.91684 0.00000 0.00000 -0.00002 -0.00002 1.91682 A4 1.92060 0.00000 0.00000 -0.00002 -0.00002 1.92058 A5 1.91464 0.00000 0.00000 0.00000 0.00000 1.91464 A6 1.96370 0.00000 0.00000 0.00004 0.00004 1.96374 A7 2.00585 0.00000 0.00000 -0.00001 -0.00001 2.00584 A8 2.15379 0.00001 0.00000 0.00005 0.00005 2.15384 A9 2.12343 -0.00001 0.00000 -0.00004 -0.00004 2.12339 A10 2.12340 0.00000 0.00000 -0.00001 -0.00001 2.12338 A11 2.15384 0.00000 0.00000 0.00000 0.00000 2.15384 A12 2.00583 0.00000 0.00000 0.00001 0.00001 2.00584 A13 1.92055 0.00000 0.00000 0.00002 0.00002 1.92057 A14 1.89556 -0.00001 0.00000 -0.00006 -0.00006 1.89550 A15 1.96361 0.00001 0.00000 0.00010 0.00010 1.96371 A16 1.84915 -0.00001 0.00000 -0.00011 -0.00011 1.84905 A17 1.91454 0.00000 0.00000 0.00007 0.00007 1.91461 A18 1.91684 0.00000 0.00000 -0.00003 -0.00003 1.91681 A19 1.91194 0.00000 0.00000 -0.00009 -0.00009 1.91184 A20 1.92138 0.00001 0.00000 0.00008 0.00008 1.92146 A21 1.93510 -0.00001 0.00000 0.00007 0.00007 1.93517 A22 1.85604 0.00000 0.00000 -0.00005 -0.00005 1.85599 A23 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91305 A24 1.92467 0.00000 0.00000 0.00001 0.00001 1.92468 A25 1.93510 0.00000 0.00000 0.00008 0.00008 1.93518 A26 1.91190 0.00000 0.00000 -0.00007 -0.00007 1.91183 A27 1.92142 0.00001 0.00000 0.00004 0.00004 1.92146 A28 1.91305 0.00000 0.00000 -0.00001 -0.00001 1.91305 A29 1.92468 0.00000 0.00000 0.00000 0.00000 1.92468 A30 1.85603 0.00000 0.00000 -0.00005 -0.00005 1.85598 D1 1.27783 0.00000 0.00000 -0.00011 -0.00011 1.27772 D2 -1.84776 0.00000 0.00000 -0.00001 -0.00001 -1.84777 D3 -0.73878 0.00000 0.00000 -0.00011 -0.00011 -0.73890 D4 2.41881 0.00000 0.00000 -0.00002 -0.00002 2.41879 D5 -2.87958 0.00000 0.00000 -0.00012 -0.00012 -2.87970 D6 0.27801 0.00000 0.00000 -0.00003 -0.00003 0.27799 D7 1.34173 0.00000 0.00000 0.00016 0.00016 1.34188 D8 -2.82789 0.00000 0.00000 0.00015 0.00015 -2.82774 D9 -0.79283 0.00000 0.00000 0.00007 0.00007 -0.79276 D10 -2.91603 0.00000 0.00000 0.00017 0.00017 -2.91587 D11 -0.80247 0.00000 0.00000 0.00016 0.00016 -0.80230 D12 1.23259 0.00000 0.00000 0.00008 0.00008 1.23268 D13 -0.77189 0.00000 0.00000 0.00017 0.00017 -0.77172 D14 1.34168 0.00000 0.00000 0.00016 0.00016 1.34184 D15 -2.90645 0.00000 0.00000 0.00008 0.00008 -2.90637 D16 3.13290 0.00000 0.00000 -0.00006 -0.00006 3.13283 D17 -0.02589 0.00000 0.00000 0.00007 0.00007 -0.02582 D18 0.00835 0.00000 0.00000 0.00004 0.00004 0.00839 D19 3.13275 0.00000 0.00000 0.00017 0.00017 3.13292 D20 2.41887 0.00001 0.00000 -0.00004 -0.00004 2.41883 D21 -1.84745 0.00000 0.00000 -0.00020 -0.00020 -1.84764 D22 0.27830 0.00000 0.00000 -0.00021 -0.00021 0.27808 D23 -0.73885 0.00001 0.00000 0.00008 0.00008 -0.73878 D24 1.27801 0.00000 0.00000 -0.00008 -0.00008 1.27793 D25 -2.87943 0.00000 0.00000 -0.00009 -0.00009 -2.87952 D26 1.34144 0.00000 0.00000 0.00031 0.00031 1.34175 D27 -2.90669 0.00000 0.00000 0.00024 0.00024 -2.90645 D28 -0.77216 0.00001 0.00000 0.00035 0.00035 -0.77181 D29 -0.80251 0.00000 0.00000 0.00017 0.00017 -0.80234 D30 1.23255 0.00000 0.00000 0.00010 0.00010 1.23264 D31 -2.91612 0.00000 0.00000 0.00021 0.00021 -2.91590 D32 -2.82814 0.00000 0.00000 0.00028 0.00028 -2.82786 D33 -0.79307 0.00000 0.00000 0.00021 0.00021 -0.79287 D34 1.34145 0.00000 0.00000 0.00032 0.00032 1.34177 D35 1.03569 -0.00001 0.00000 -0.00036 -0.00036 1.03534 D36 -1.07720 -0.00001 0.00000 -0.00031 -0.00031 -1.07751 D37 -3.11483 0.00000 0.00000 -0.00025 -0.00025 -3.11508 D38 -1.07724 0.00000 0.00000 -0.00027 -0.00027 -1.07751 D39 3.09306 0.00000 0.00000 -0.00023 -0.00023 3.09283 D40 1.05542 0.00000 0.00000 -0.00016 -0.00016 1.05526 D41 -3.11488 0.00000 0.00000 -0.00020 -0.00020 -3.11508 D42 1.05541 0.00000 0.00000 -0.00016 -0.00016 1.05526 D43 -0.98222 0.00000 0.00000 -0.00009 -0.00009 -0.98231 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000453 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.197486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9369 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.605 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8268 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.042 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7007 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.512 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9267 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4032 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6636 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6616 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4061 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9256 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0394 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6075 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5068 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9488 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.6952 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.827 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5459 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0871 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8729 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3432 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6105 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2754 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8731 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5441 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0892 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6098 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2759 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3429 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2145 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8686 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3293 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5877 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.9879 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9291 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8753 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0262 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.4261 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0763 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.9779 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.6223 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.226 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.8725 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5274 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5018 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4833 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4787 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.4936 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.5913 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.8508 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9454 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3332 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2246 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9791 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8586 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5409 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2418 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -45.9807 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 70.6197 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -167.0811 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -162.0402 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -45.4398 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 76.8594 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3409 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7187 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4665 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7213 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.219 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4713 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4696 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4707 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490474 0.054161 0.114363 2 1 0 1.858186 -0.070159 1.154869 3 1 0 2.394566 0.158016 -0.517396 4 6 0 0.667113 1.306995 0.043968 5 1 0 1.237031 2.233432 0.085390 6 6 0 -0.666991 1.307034 -0.043910 7 1 0 -1.236812 2.233504 -0.085320 8 6 0 -1.490475 0.054296 -0.114498 9 1 0 -2.394605 0.158218 0.517260 10 1 0 -1.857942 -0.070035 -1.155047 11 6 0 -0.700964 -1.193665 0.312228 12 1 0 -0.616199 -1.218904 1.415667 13 1 0 -1.249590 -2.107481 0.021603 14 6 0 0.700835 -1.193788 -0.312149 15 1 0 0.616051 -1.219158 -1.415615 16 1 0 1.249353 -2.107629 -0.021422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110550 0.000000 3 H 1.107830 1.770943 0.000000 4 C 1.500824 2.132911 2.149273 0.000000 5 H 2.194150 2.614603 2.451650 1.088489 0.000000 6 C 2.499879 3.116127 3.304174 1.336995 2.121375 7 H 3.496784 4.052647 4.204907 2.121336 2.479726 8 C 2.989721 3.583338 3.907253 2.499910 3.496838 9 H 3.907300 4.306383 4.899660 3.304211 4.204974 10 H 3.583115 4.375536 4.306092 3.116047 4.052592 11 C 2.529550 2.919171 3.478164 2.863023 3.943637 12 H 2.784270 2.740477 3.833712 3.147795 4.137961 13 H 3.491311 3.885002 4.324681 3.915724 5.003087 14 C 1.537146 2.180400 2.176746 2.526237 3.491616 15 H 2.174118 3.077415 2.422090 2.917951 3.815627 16 H 2.179429 2.430149 2.586629 3.464525 4.342392 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.500820 2.194116 0.000000 9 H 2.149265 2.451612 1.107867 0.000000 10 H 2.132911 2.614653 1.110510 1.771078 0.000000 11 C 2.526160 3.491513 1.537150 2.176705 2.180376 12 H 2.917757 3.815396 2.174121 2.422050 3.077401 13 H 3.464481 4.342320 2.179410 2.586528 2.430182 14 C 2.863042 3.943635 2.529549 3.478159 2.919013 15 H 3.147923 4.138075 2.784249 3.833695 2.740259 16 H 3.915712 5.003053 3.491309 4.324658 3.884865 11 12 13 14 15 11 C 0.000000 12 H 1.106978 0.000000 13 H 1.104768 1.770358 0.000000 14 C 1.534564 2.172684 2.179537 0.000000 15 H 2.172699 3.087814 2.517008 1.107009 0.000000 16 H 2.179539 2.517010 2.499313 1.104762 1.770375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490474 0.054161 -0.114363 2 1 0 -1.858186 -0.070159 -1.154869 3 1 0 -2.394566 0.158015 0.517396 4 6 0 -0.667114 1.306995 -0.043968 5 1 0 -1.237032 2.233432 -0.085390 6 6 0 0.666990 1.307034 0.043910 7 1 0 1.236811 2.233504 0.085320 8 6 0 1.490475 0.054296 0.114498 9 1 0 2.394605 0.158219 -0.517260 10 1 0 1.857942 -0.070035 1.155047 11 6 0 0.700964 -1.193665 -0.312228 12 1 0 0.616199 -1.218904 -1.415667 13 1 0 1.249590 -2.107481 -0.021603 14 6 0 -0.700835 -1.193788 0.312149 15 1 0 -0.616051 -1.219158 1.415615 16 1 0 -1.249353 -2.107629 0.021422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114340 4.5414672 2.5449287 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C6H10|SG3415|31-Oct-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,1.490474,0.054161,0.114363|H,1.8581 86,-0.070159,1.154869|H,2.394566,0.158016,-0.517396|C,0.667113,1.30699 5,0.043968|H,1.237031,2.233432,0.08539|C,-0.666991,1.307034,-0.04391|H ,-1.236812,2.233504,-0.08532|C,-1.490475,0.054296,-0.114498|H,-2.39460 5,0.158218,0.51726|H,-1.857942,-0.070035,-1.155047|C,-0.700964,-1.1936 65,0.312228|H,-0.616199,-1.218904,1.415667|H,-1.24959,-2.107481,0.0216 03|C,0.700835,-1.193788,-0.312149|H,0.616051,-1.219158,-1.415615|H,1.2 49353,-2.107629,-0.021422||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00 61851|RMSD=2.168e-009|RMSF=1.846e-005|Dipole=0.00005,-0.1463281,0.0000 016|PG=C01 [X(C6H10)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:11:44 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\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene product minimum 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.490474,0.054161,0.114363 H,0,1.858186,-0.070159,1.154869 H,0,2.394566,0.158016,-0.517396 C,0,0.667113,1.306995,0.043968 H,0,1.237031,2.233432,0.08539 C,0,-0.666991,1.307034,-0.04391 H,0,-1.236812,2.233504,-0.08532 C,0,-1.490475,0.054296,-0.114498 H,0,-2.394605,0.158218,0.51726 H,0,-1.857942,-0.070035,-1.155047 C,0,-0.700964,-1.193665,0.312228 H,0,-0.616199,-1.218904,1.415667 H,0,-1.24959,-2.107481,0.021603 C,0,0.700835,-1.193788,-0.312149 H,0,0.616051,-1.219158,-1.415615 H,0,1.249353,-2.107629,-0.021422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1078 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.107 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9369 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.605 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.8268 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.042 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.7007 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.512 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9267 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4032 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6636 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6616 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.4061 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9256 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 110.0394 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.6075 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 112.5068 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9488 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.6952 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.827 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.5459 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.0871 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8729 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3432 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6105 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2754 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8731 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5441 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 110.0892 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6098 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2759 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3429 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.2145 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.8686 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.3293 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.5877 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -164.9879 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 15.9291 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 76.8753 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -162.0262 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -45.4261 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -167.0763 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -45.9779 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 70.6223 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -44.226 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 76.8725 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -166.5274 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.5018 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.4833 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4787 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.4936 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 138.5913 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -105.8508 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 15.9454 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -42.3332 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 73.2246 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -164.9791 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 76.8586 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -166.5409 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -44.2418 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -45.9807 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 70.6197 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -167.0811 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -162.0402 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -45.4398 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 76.8594 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 59.3409 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -61.7187 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -178.4665 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -61.7213 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 177.219 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4713 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -178.4696 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4707 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -56.277 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490474 0.054161 0.114363 2 1 0 1.858186 -0.070159 1.154869 3 1 0 2.394566 0.158016 -0.517396 4 6 0 0.667113 1.306995 0.043968 5 1 0 1.237031 2.233432 0.085390 6 6 0 -0.666991 1.307034 -0.043910 7 1 0 -1.236812 2.233504 -0.085320 8 6 0 -1.490475 0.054296 -0.114498 9 1 0 -2.394605 0.158218 0.517260 10 1 0 -1.857942 -0.070035 -1.155047 11 6 0 -0.700964 -1.193665 0.312228 12 1 0 -0.616199 -1.218904 1.415667 13 1 0 -1.249590 -2.107481 0.021603 14 6 0 0.700835 -1.193788 -0.312149 15 1 0 0.616051 -1.219158 -1.415615 16 1 0 1.249353 -2.107629 -0.021422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110550 0.000000 3 H 1.107830 1.770943 0.000000 4 C 1.500824 2.132911 2.149273 0.000000 5 H 2.194150 2.614603 2.451650 1.088489 0.000000 6 C 2.499879 3.116127 3.304174 1.336995 2.121375 7 H 3.496784 4.052647 4.204907 2.121336 2.479726 8 C 2.989721 3.583338 3.907253 2.499910 3.496838 9 H 3.907300 4.306383 4.899660 3.304211 4.204974 10 H 3.583115 4.375536 4.306092 3.116047 4.052592 11 C 2.529550 2.919171 3.478164 2.863023 3.943637 12 H 2.784270 2.740477 3.833712 3.147795 4.137961 13 H 3.491311 3.885002 4.324681 3.915724 5.003087 14 C 1.537146 2.180400 2.176746 2.526237 3.491616 15 H 2.174118 3.077415 2.422090 2.917951 3.815627 16 H 2.179429 2.430149 2.586629 3.464525 4.342392 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.500820 2.194116 0.000000 9 H 2.149265 2.451612 1.107867 0.000000 10 H 2.132911 2.614653 1.110510 1.771078 0.000000 11 C 2.526160 3.491513 1.537150 2.176705 2.180376 12 H 2.917757 3.815396 2.174121 2.422050 3.077401 13 H 3.464481 4.342320 2.179410 2.586528 2.430182 14 C 2.863042 3.943635 2.529549 3.478159 2.919013 15 H 3.147923 4.138075 2.784249 3.833695 2.740259 16 H 3.915712 5.003053 3.491309 4.324658 3.884865 11 12 13 14 15 11 C 0.000000 12 H 1.106978 0.000000 13 H 1.104768 1.770358 0.000000 14 C 1.534564 2.172684 2.179537 0.000000 15 H 2.172699 3.087814 2.517008 1.107009 0.000000 16 H 2.179539 2.517010 2.499313 1.104762 1.770375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490474 0.054161 -0.114363 2 1 0 -1.858186 -0.070159 -1.154869 3 1 0 -2.394566 0.158015 0.517396 4 6 0 -0.667114 1.306995 -0.043968 5 1 0 -1.237032 2.233432 -0.085390 6 6 0 0.666990 1.307034 0.043910 7 1 0 1.236811 2.233504 0.085320 8 6 0 1.490475 0.054296 0.114498 9 1 0 2.394605 0.158219 -0.517260 10 1 0 1.857942 -0.070035 1.155047 11 6 0 0.700964 -1.193665 -0.312228 12 1 0 0.616199 -1.218904 -1.415667 13 1 0 1.249590 -2.107481 -0.021603 14 6 0 -0.700835 -1.193788 0.312149 15 1 0 -0.616051 -1.219158 1.415615 16 1 0 -1.249353 -2.107629 0.021422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114340 4.5414672 2.5449287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.816588062930 0.102348686541 -0.216114708654 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 H2 Shell 2 S 6 bf 5 - 5 -3.511462981288 -0.132582236128 -2.182386088279 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 H3 Shell 3 S 6 bf 6 - 6 -4.525074389828 0.298605776515 0.977736783332 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 C4 Shell 4 SP 6 bf 7 - 10 -1.260661843056 2.469862216781 -0.083087437530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.337651209136 4.220574162934 -0.161363673406 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 C6 Shell 6 SP 6 bf 12 - 15 1.260429349713 2.469936532260 0.082977915576 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 16 - 16 2.337234556587 4.220711365768 0.161231474739 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 C8 Shell 8 SP 6 bf 17 - 20 2.816589163107 0.102605176329 0.216369903844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.525147203636 0.298989713086 -0.977479698415 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 22 - 22 3.511001213403 -0.132346193783 2.182722541692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.324630170581 -2.255699702831 -0.590025369938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 1.164447546583 -2.303394539848 -2.675222884283 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 28 - 28 2.361383482010 -3.982561425295 -0.040823712568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.324386032715 -2.255932786570 0.589876163735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -1.164167480548 -2.303875099404 2.675124700686 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 -2.360934409613 -3.982842258907 0.040481754300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4434410999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618506157656E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07421 -0.94993 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64370 -0.61395 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47267 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22836 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07421 -0.94993 -0.94372 -0.78954 -0.76556 1 1 C 1S 0.35174 0.47040 0.01435 0.37328 -0.06235 2 1PX 0.09828 -0.01246 0.01792 -0.14536 0.01424 3 1PY -0.01020 0.00214 0.18626 0.02902 -0.26154 4 1PZ 0.01705 0.01386 -0.01430 -0.02717 0.08794 5 2 H 1S 0.13931 0.20669 -0.00151 0.20594 -0.06219 6 3 H 1S 0.12826 0.22267 0.00405 0.22806 -0.01976 7 4 C 1S 0.33872 0.20513 0.45368 -0.18041 -0.25644 8 1PX 0.06329 -0.16363 0.13821 -0.22762 0.18871 9 1PY -0.09562 -0.08123 0.05783 -0.17470 -0.01224 10 1PZ 0.00419 -0.00983 0.00669 -0.01882 0.04220 11 5 H 1S 0.10636 0.10339 0.19806 -0.09726 -0.18343 12 6 C 1S 0.33873 -0.20502 0.45373 -0.18039 0.25644 13 1PX -0.06327 -0.16366 -0.13818 0.22764 0.18870 14 1PY -0.09562 0.08123 0.05781 -0.17469 0.01227 15 1PZ -0.00418 -0.00985 -0.00668 0.01885 0.04222 16 7 H 1S 0.10637 -0.10335 0.19809 -0.09726 0.18343 17 8 C 1S 0.35176 -0.47037 0.01446 0.37330 0.06235 18 1PX -0.09829 -0.01245 -0.01794 0.14533 0.01420 19 1PY -0.01021 -0.00210 0.18625 0.02902 0.26152 20 1PZ -0.01707 0.01388 0.01430 0.02720 0.08795 21 9 H 1S 0.12827 -0.22265 0.00410 0.22804 0.01975 22 10 H 1S 0.13932 -0.20667 -0.00146 0.20595 0.06220 23 11 C 1S 0.37256 -0.22646 -0.36340 -0.20706 -0.36622 24 1PX -0.04602 -0.15030 0.06396 0.15560 -0.16479 25 1PY 0.07606 -0.07419 0.06415 0.15981 0.05111 26 1PZ 0.04223 -0.00837 -0.02668 0.00498 0.11799 27 12 H 1S 0.15406 -0.08947 -0.15302 -0.10279 -0.22763 28 13 H 1S 0.13759 -0.11152 -0.18048 -0.12498 -0.22125 29 14 C 1S 0.37254 0.22639 -0.36345 -0.20708 0.36622 30 1PX 0.04602 -0.15033 -0.06393 -0.15560 -0.16478 31 1PY 0.07607 0.07420 0.06411 0.15979 -0.05114 32 1PZ -0.04222 -0.00836 0.02669 -0.00494 0.11798 33 15 H 1S 0.15405 0.08944 -0.15305 -0.10278 0.22762 34 16 H 1S 0.13758 0.11149 -0.18051 -0.12500 0.22125 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61395 -0.55264 -0.52877 -0.50813 1 1 C 1S -0.16409 0.00406 0.11727 0.00859 0.02500 2 1PX 0.11776 -0.31391 -0.20622 0.04361 -0.11092 3 1PY 0.16423 -0.00024 0.06493 0.06017 -0.30162 4 1PZ 0.19077 -0.01220 0.25316 -0.44363 -0.10582 5 2 H 1S -0.22962 0.08174 -0.06686 0.28341 0.13600 6 3 H 1S -0.05871 0.16969 0.28163 -0.20090 0.01254 7 4 C 1S 0.25454 0.01575 -0.14197 0.00066 -0.00379 8 1PX -0.17413 -0.18381 0.06968 -0.06673 0.46467 9 1PY 0.09997 0.36178 -0.11026 -0.01708 0.04188 10 1PZ 0.06530 -0.01100 0.15676 -0.08700 0.01309 11 5 H 1S 0.23656 0.27345 -0.17103 0.01769 -0.16180 12 6 C 1S -0.25453 0.01573 0.14196 0.00069 -0.00379 13 1PX -0.17417 0.18377 0.06960 0.06675 -0.46467 14 1PY -0.10001 0.36178 0.11030 -0.01704 0.04185 15 1PZ 0.06531 0.01100 0.15674 0.08705 -0.01315 16 7 H 1S -0.23659 0.27342 0.17102 0.01773 -0.16179 17 8 C 1S 0.16410 0.00410 -0.11729 0.00858 0.02501 18 1PX 0.11770 0.31390 -0.20624 -0.04369 0.11096 19 1PY -0.16424 -0.00024 -0.06498 0.06019 -0.30161 20 1PZ 0.19086 0.01225 0.25313 0.44369 0.10581 21 9 H 1S 0.05865 0.16969 -0.28163 -0.20095 0.01257 22 10 H 1S 0.22966 0.08174 0.06687 0.28344 0.13600 23 11 C 1S -0.13322 0.01386 0.12674 -0.00852 -0.04563 24 1PX 0.06080 0.12896 0.14904 -0.20593 0.30954 25 1PY 0.05466 -0.26608 -0.16446 -0.14201 -0.02837 26 1PZ 0.29154 -0.03628 0.23890 0.26215 0.05539 27 12 H 1S -0.25370 0.03050 -0.11169 -0.17180 -0.07834 28 13 H 1S -0.02316 0.19014 0.25643 0.05747 0.11957 29 14 C 1S 0.13322 0.01387 -0.12674 -0.00855 -0.04563 30 1PX 0.06085 -0.12891 0.14906 0.20590 -0.30955 31 1PY -0.05467 -0.26611 0.16446 -0.14195 -0.02839 32 1PZ 0.29149 0.03631 0.23892 -0.26230 -0.05542 33 15 H 1S 0.25367 0.03054 0.11170 -0.17191 -0.07837 34 16 H 1S 0.02314 0.19013 -0.25644 0.05749 0.11957 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47827 -0.47267 -0.41844 -0.41194 1 1 C 1S 0.01582 -0.01643 0.09653 -0.01738 -0.03026 2 1PX 0.04410 0.01569 0.45966 0.16581 -0.29154 3 1PY -0.32318 -0.09597 -0.00628 -0.00873 0.07684 4 1PZ -0.03168 0.35521 0.04792 -0.24086 -0.11443 5 2 H 1S 0.04743 -0.25459 -0.09861 0.14034 0.15106 6 3 H 1S -0.05380 0.12886 -0.21932 -0.23876 0.13779 7 4 C 1S -0.07104 0.03479 0.04214 0.00504 -0.02503 8 1PX -0.04359 -0.03532 -0.00531 -0.11795 0.23186 9 1PY 0.33652 0.07375 -0.28155 -0.00747 0.03068 10 1PZ -0.00843 0.26866 0.01353 -0.06578 -0.00281 11 5 H 1S 0.19562 0.07655 -0.16572 0.05345 -0.10166 12 6 C 1S -0.07106 -0.03480 -0.04213 0.00504 -0.02503 13 1PX 0.04357 -0.03536 -0.00529 0.11796 -0.23186 14 1PY 0.33654 -0.07369 0.28150 -0.00750 0.03077 15 1PZ 0.00835 0.26865 0.01351 0.06569 0.00270 16 7 H 1S 0.19562 -0.07654 0.16571 0.05342 -0.10158 17 8 C 1S 0.01580 0.01643 -0.09650 -0.01740 -0.03024 18 1PX -0.04400 0.01568 0.45966 -0.16585 0.29157 19 1PY -0.32314 0.09596 0.00638 -0.00868 0.07676 20 1PZ 0.03166 0.35515 0.04796 0.24080 0.11444 21 9 H 1S -0.05375 -0.12882 0.21933 -0.23875 0.13782 22 10 H 1S 0.04744 0.25457 0.09858 0.14031 0.15105 23 11 C 1S 0.06605 0.01047 -0.04029 -0.03224 -0.00499 24 1PX -0.09562 -0.15583 -0.00818 0.27596 -0.36271 25 1PY 0.39098 -0.03165 -0.28867 0.04202 -0.00620 26 1PZ 0.08585 -0.31737 -0.03418 -0.39028 -0.24423 27 12 H 1S -0.02926 0.24709 0.01024 0.29098 0.23023 28 13 H 1S -0.23249 -0.09839 0.15576 -0.01657 -0.20818 29 14 C 1S 0.06605 -0.01048 0.04027 -0.03225 -0.00498 30 1PX 0.09557 -0.15589 -0.00825 -0.27594 0.36272 31 1PY 0.39108 0.03170 0.28860 0.04202 -0.00628 32 1PZ -0.08582 -0.31721 -0.03414 0.39035 0.24424 33 15 H 1S -0.02927 -0.24698 -0.01025 0.29102 0.23024 34 16 H 1S -0.23254 0.09835 -0.15571 -0.01664 -0.20812 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05573 0.15171 0.15377 1 1 C 1S -0.00209 -0.00037 0.00799 -0.01861 0.11421 2 1PX -0.00714 0.01550 0.00963 -0.01675 0.23305 3 1PY -0.38136 -0.00591 -0.01536 0.47145 -0.17729 4 1PZ -0.03453 -0.21402 -0.01014 -0.06422 0.06442 5 2 H 1S 0.06520 0.18923 0.11217 0.00754 0.03370 6 3 H 1S -0.04338 -0.13317 -0.08198 -0.01066 0.13887 7 4 C 1S -0.00562 0.00022 0.00088 -0.09779 -0.01307 8 1PX 0.02672 -0.03987 -0.04911 0.10131 0.11253 9 1PY 0.33262 0.00751 -0.00018 0.27048 0.02569 10 1PZ -0.03178 0.62642 0.68991 0.03735 -0.00047 11 5 H 1S 0.24161 0.00380 0.00203 -0.15876 0.07884 12 6 C 1S 0.00563 -0.00025 0.00091 -0.09783 0.01319 13 1PX 0.02666 -0.03993 0.04914 -0.10118 0.11266 14 1PY -0.33264 -0.00745 -0.00024 0.27047 -0.02606 15 1PZ -0.03175 0.62644 -0.68990 -0.03739 -0.00042 16 7 H 1S -0.24167 -0.00381 0.00201 -0.15885 -0.07859 17 8 C 1S 0.00208 0.00036 0.00799 -0.01877 -0.11413 18 1PX -0.00705 0.01553 -0.00962 0.01705 0.23297 19 1PY 0.38141 0.00590 -0.01538 0.47180 0.17660 20 1PZ -0.03452 -0.21397 0.01014 0.06433 0.06434 21 9 H 1S 0.04346 0.13315 -0.08196 -0.01087 -0.13889 22 10 H 1S -0.06518 -0.18920 0.11216 0.00748 -0.03368 23 11 C 1S -0.01656 0.00370 -0.02057 0.11113 -0.05657 24 1PX -0.00507 0.04034 -0.01802 0.13155 0.54862 25 1PY -0.33768 0.03794 -0.03035 0.30839 0.19257 26 1PZ 0.04190 0.04002 -0.01119 0.08389 -0.09605 27 12 H 1S -0.03871 -0.04041 0.00443 0.00861 -0.00170 28 13 H 1S 0.24251 -0.00111 -0.00175 0.14610 -0.08006 29 14 C 1S 0.01655 -0.00369 -0.02056 0.11119 0.05639 30 1PX -0.00496 0.04036 0.01801 -0.13077 0.54886 31 1PY 0.33762 -0.03791 -0.03033 0.30806 -0.19299 32 1PZ 0.04193 0.04005 0.01118 -0.08397 -0.09593 33 15 H 1S 0.03870 0.04045 0.00443 0.00862 0.00167 34 16 H 1S -0.24254 0.00108 -0.00176 0.14620 0.07984 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18257 0.20905 0.21340 1 1 C 1S -0.01138 -0.25470 0.14194 0.01946 0.01444 2 1PX 0.04359 -0.40702 0.26188 0.17435 0.15901 3 1PY 0.43480 -0.04390 0.12532 -0.04995 -0.01447 4 1PZ -0.08172 -0.14266 0.14937 -0.26800 -0.38569 5 2 H 1S -0.00856 -0.10258 0.16320 -0.22907 -0.33467 6 3 H 1S 0.07358 -0.06482 -0.00766 0.29033 0.34277 7 4 C 1S -0.17039 0.16446 -0.10547 0.05473 -0.03619 8 1PX 0.17966 -0.12861 0.29052 0.17646 0.01759 9 1PY 0.22489 -0.28733 0.15659 -0.03084 0.01969 10 1PZ 0.02115 0.02398 0.00925 0.03871 0.08694 11 5 H 1S 0.05049 0.05807 0.13511 0.07796 0.02205 12 6 C 1S 0.17032 0.16450 0.10550 -0.05479 -0.03595 13 1PX 0.17961 0.12862 0.29054 0.17642 -0.01788 14 1PY -0.22474 -0.28735 -0.15665 0.03096 0.01960 15 1PZ 0.02122 -0.02394 0.00930 0.03857 -0.08699 16 7 H 1S -0.05052 0.05808 -0.13506 -0.07799 0.02208 17 8 C 1S 0.01145 -0.25464 -0.14199 -0.01928 0.01427 18 1PX 0.04350 0.40703 0.26201 0.17416 -0.15933 19 1PY -0.43470 -0.04395 -0.12528 0.04994 -0.01456 20 1PZ -0.08175 0.14263 0.14938 -0.26738 0.38596 21 9 H 1S -0.07355 -0.06494 0.00757 -0.28990 0.34328 22 10 H 1S 0.00859 -0.10252 -0.16316 0.22843 -0.33478 23 11 C 1S -0.20440 0.12850 0.19095 0.10841 -0.02820 24 1PX 0.07836 0.12108 -0.18681 -0.21428 0.07829 25 1PY -0.25392 0.23919 0.08559 0.21036 -0.07361 26 1PZ -0.23645 0.11058 0.29507 -0.10239 0.15205 27 12 H 1S -0.11196 0.03986 0.18310 -0.22285 0.18753 28 13 H 1S -0.03377 0.01100 -0.09409 0.23162 -0.12354 29 14 C 1S 0.20436 0.12862 -0.19091 -0.10848 -0.02810 30 1PX 0.07834 -0.12100 -0.18682 -0.21437 -0.07790 31 1PY 0.25393 0.23926 -0.08556 -0.21058 -0.07324 32 1PZ -0.23641 -0.11070 0.29507 -0.10269 -0.15172 33 15 H 1S 0.11198 0.03995 -0.18313 0.22320 0.18704 34 16 H 1S 0.03378 0.01097 0.09413 -0.23189 -0.12302 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22836 0.23396 0.23762 1 1 C 1S -0.12621 0.04567 0.28343 -0.06909 -0.03477 2 1PX 0.11460 -0.02560 -0.01734 0.02608 0.19941 3 1PY -0.02100 0.04430 0.01997 0.15811 0.03663 4 1PZ -0.08101 0.31896 -0.08045 0.14695 -0.01525 5 2 H 1S 0.03788 0.25097 -0.25737 0.18230 0.06373 6 3 H 1S 0.21508 -0.23353 -0.16146 -0.03257 0.16147 7 4 C 1S -0.14902 -0.04711 -0.43915 -0.23758 -0.07834 8 1PX 0.10273 0.01377 -0.26860 0.19627 -0.32181 9 1PY -0.15987 0.02600 -0.01128 -0.16131 0.32257 10 1PZ 0.02450 -0.02541 -0.01026 -0.01093 -0.01671 11 5 H 1S 0.28710 0.02353 0.20985 0.36692 -0.32525 12 6 C 1S -0.14878 0.04712 0.43916 -0.23773 0.07788 13 1PX -0.10277 0.01378 -0.26862 -0.19592 -0.32217 14 1PY -0.15982 -0.02599 0.01131 -0.16082 -0.32282 15 1PZ -0.02450 -0.02539 -0.01020 0.01095 -0.01672 16 7 H 1S 0.28689 -0.02356 -0.20990 0.36651 0.32590 17 8 C 1S -0.12639 -0.04576 -0.28332 -0.06889 0.03503 18 1PX -0.11462 -0.02569 -0.01715 -0.02622 0.19950 19 1PY -0.02103 -0.04426 -0.01988 0.15821 -0.03638 20 1PZ 0.08106 0.31893 -0.08069 -0.14710 -0.01528 21 9 H 1S 0.21525 0.23361 0.16112 -0.03267 -0.16173 22 10 H 1S 0.03795 -0.25090 0.25750 0.18237 -0.06385 23 11 C 1S -0.12875 0.01820 0.05147 0.03241 -0.14548 24 1PX -0.14957 -0.07356 0.01641 0.13697 -0.03989 25 1PY 0.21216 0.23745 0.08474 -0.07605 0.14650 26 1PZ -0.18865 -0.25244 0.02690 0.23803 0.06383 27 12 H 1S -0.12412 -0.26806 -0.01040 0.19512 0.14835 28 13 H 1S 0.37442 0.27146 0.00202 -0.19476 0.19164 29 14 C 1S -0.12877 -0.01818 -0.05135 0.03221 0.14553 30 1PX 0.14947 -0.07374 0.01634 -0.13692 -0.03999 31 1PY 0.21191 -0.23760 -0.08484 -0.07565 -0.14663 32 1PZ 0.18850 -0.25289 0.02682 -0.23800 0.06365 33 15 H 1S -0.12391 0.26844 0.01040 0.19520 -0.14821 34 16 H 1S 0.37416 -0.27181 -0.00222 -0.19435 -0.19184 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37863 -0.10772 0.06988 0.30944 2 1PX -0.18825 -0.06593 -0.03332 -0.17660 3 1PY 0.04368 0.05307 -0.08476 0.02558 4 1PZ -0.09160 -0.01196 0.09189 -0.05235 5 2 H 1S -0.34339 0.04472 -0.00506 -0.25721 6 3 H 1S -0.30999 0.03079 -0.10568 -0.25784 7 4 C 1S -0.14783 -0.06201 0.04967 0.23634 8 1PX 0.14501 0.09700 -0.04293 0.23013 9 1PY -0.02970 -0.23159 0.03633 0.20107 10 1PZ 0.02337 0.01044 -0.02339 0.01837 11 5 H 1S 0.18976 0.24436 -0.07341 -0.18790 12 6 C 1S -0.14782 0.06201 0.05000 -0.23645 13 1PX -0.14475 0.09699 0.04288 0.23005 14 1PY -0.02921 0.23157 0.03695 -0.20112 15 1PZ -0.02338 0.01040 0.02340 0.01841 16 7 H 1S 0.18930 -0.24436 -0.07403 0.18807 17 8 C 1S 0.37883 0.10736 0.07033 -0.30929 18 1PX 0.18799 -0.06611 0.03334 -0.17644 19 1PY 0.04367 -0.05292 -0.08483 -0.02557 20 1PZ 0.09183 -0.01182 -0.09193 -0.05253 21 9 H 1S -0.30983 -0.03039 -0.10596 0.25756 22 10 H 1S -0.34365 -0.04453 -0.00531 0.25721 23 11 C 1S -0.00641 -0.38426 -0.36191 -0.11635 24 1PX -0.05950 -0.00702 -0.12232 0.05376 25 1PY -0.01824 0.10859 0.09222 0.10921 26 1PZ -0.08629 0.07666 0.25079 0.03918 27 12 H 1S -0.05714 0.31181 0.41704 0.10856 28 13 H 1S 0.04492 0.29684 0.25482 0.10312 29 14 C 1S -0.00632 0.38503 -0.36117 0.11611 30 1PX 0.05953 -0.00733 0.12228 0.05384 31 1PY -0.01814 -0.10881 0.09215 -0.10916 32 1PZ 0.08617 0.07709 -0.25057 0.03893 33 15 H 1S -0.05709 -0.31262 0.41637 -0.10822 34 16 H 1S 0.04490 -0.29745 0.25433 -0.10299 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX -0.04521 1.05374 3 1PY -0.00929 -0.00678 0.98994 4 1PZ -0.01068 -0.02103 0.01998 1.13077 5 2 H 1S 0.50231 -0.25381 -0.10187 -0.79631 0.86093 6 3 H 1S 0.50841 -0.66923 0.08168 0.50362 0.02184 7 4 C 1S 0.23081 0.28230 0.39322 0.03088 -0.00015 8 1PX -0.21609 -0.15599 -0.34602 -0.03044 0.00176 9 1PY -0.37398 -0.38487 -0.46663 -0.04557 0.00215 10 1PZ -0.01537 -0.02506 -0.02610 0.14618 -0.04106 11 5 H 1S -0.02031 -0.01853 -0.02249 -0.00531 0.00899 12 6 C 1S 0.00064 -0.00968 -0.00127 0.00112 0.01569 13 1PX 0.00822 0.02025 0.02485 0.00461 -0.02782 14 1PY 0.00950 -0.00431 0.01302 0.00014 0.00026 15 1PZ 0.00394 0.01091 -0.00428 -0.07086 0.10744 16 7 H 1S 0.04600 0.05108 0.06769 0.00575 -0.00384 17 8 C 1S -0.01992 -0.02067 -0.00823 -0.00413 0.00073 18 1PX 0.02067 0.02055 0.00836 0.00450 -0.00044 19 1PY -0.00822 -0.00836 -0.02739 0.00057 0.00324 20 1PZ 0.00414 0.00451 -0.00057 0.00469 -0.00865 21 9 H 1S 0.00648 0.00512 -0.00095 -0.00317 0.01106 22 10 H 1S 0.00073 0.00044 0.00324 0.00865 -0.01258 23 11 C 1S -0.00373 -0.00568 0.00299 0.00952 -0.00163 24 1PX 0.00562 0.01580 -0.01825 -0.00456 0.00451 25 1PY -0.00607 0.00742 0.01371 -0.01158 0.00536 26 1PZ 0.01209 -0.00723 -0.00462 0.00092 0.00142 27 12 H 1S -0.00903 -0.00387 0.01297 -0.00690 0.01039 28 13 H 1S 0.03534 0.03329 -0.05110 0.01383 0.00233 29 14 C 1S 0.20018 0.24388 -0.34578 0.11794 0.00228 30 1PX -0.21032 -0.13427 0.33480 -0.12124 0.00767 31 1PY 0.36591 0.36018 -0.45900 0.18550 -0.00110 32 1PZ -0.12925 -0.12684 0.19243 0.00718 0.00845 33 15 H 1S 0.00030 -0.00098 0.00636 -0.00802 0.06111 34 16 H 1S -0.01011 -0.01047 0.00310 -0.00170 -0.01438 6 7 8 9 10 6 3 H 1S 0.86747 7 4 C 1S -0.00584 1.10973 8 1PX -0.00458 -0.04116 0.99957 9 1PY 0.00487 0.04519 -0.03500 1.02897 10 1PZ 0.02944 -0.00066 0.00120 -0.00288 1.01836 11 5 H 1S -0.00879 0.56868 -0.41790 0.68298 -0.03008 12 6 C 1S 0.02909 0.32663 0.50995 -0.02050 0.03225 13 1PX -0.03370 -0.50995 -0.59498 0.00838 -0.10636 14 1PY 0.00072 -0.02053 -0.00845 0.13178 -0.00142 15 1PZ -0.08184 -0.03228 -0.10633 0.00149 0.96763 16 7 H 1S -0.00801 -0.01954 -0.01720 0.00672 -0.00171 17 8 C 1S 0.00648 0.00064 -0.00822 0.00950 -0.00394 18 1PX -0.00512 0.00968 0.02026 0.00431 0.01091 19 1PY -0.00095 -0.00126 -0.02485 0.01302 0.00428 20 1PZ 0.00317 -0.00112 0.00460 -0.00015 -0.07085 21 9 H 1S -0.00072 0.02909 0.03371 0.00073 0.08183 22 10 H 1S 0.01106 0.01568 0.02781 0.00025 -0.10743 23 11 C 1S 0.03356 -0.02270 -0.00740 0.01465 0.01530 24 1PX -0.05798 0.00671 -0.02200 -0.01604 0.01368 25 1PY -0.00133 -0.01596 -0.01602 0.00094 0.01875 26 1PZ 0.01731 -0.01130 -0.00228 0.01016 0.00683 27 12 H 1S 0.00579 0.00057 0.00332 -0.00145 -0.00952 28 13 H 1S -0.01137 0.00967 0.00076 -0.00545 -0.00491 29 14 C 1S -0.00941 -0.00004 -0.00431 0.00578 0.00312 30 1PX -0.00298 -0.00662 0.01039 -0.01064 0.00757 31 1PY -0.00845 -0.00628 0.01222 0.01735 0.00775 32 1PZ 0.00448 -0.00628 0.00396 -0.00013 -0.00845 33 15 H 1S -0.01282 -0.00162 0.00380 0.00191 -0.00794 34 16 H 1S 0.00500 0.03628 -0.02946 -0.04842 0.00417 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01954 1.10973 13 1PX 0.01720 0.04115 0.99957 14 1PY 0.00672 0.04518 0.03500 1.02899 15 1PZ 0.00172 0.00065 0.00119 0.00288 1.01836 16 7 H 1S -0.01712 0.56868 0.41784 0.68302 0.03004 17 8 C 1S 0.04599 0.23081 0.21611 -0.37395 0.01542 18 1PX -0.05109 -0.28234 -0.15605 0.38489 -0.02511 19 1PY 0.06768 0.39320 0.34604 -0.46657 0.02618 20 1PZ -0.00576 -0.03093 -0.03049 0.04565 0.14616 21 9 H 1S -0.00801 -0.00584 0.00458 0.00487 -0.02944 22 10 H 1S -0.00384 -0.00015 -0.00176 0.00215 0.04106 23 11 C 1S 0.00915 -0.00004 0.00431 0.00578 -0.00312 24 1PX -0.00195 0.00662 0.01039 0.01064 0.00757 25 1PY 0.00383 -0.00627 -0.01222 0.01734 -0.00776 26 1PZ 0.00498 0.00628 0.00396 0.00013 -0.00845 27 12 H 1S -0.00045 -0.00162 -0.00380 0.00192 0.00794 28 13 H 1S 0.00893 0.03628 0.02946 -0.04841 -0.00416 29 14 C 1S 0.03288 -0.02270 0.00740 0.01464 -0.01529 30 1PX -0.03022 -0.00671 -0.02200 0.01603 0.01368 31 1PY 0.05193 -0.01596 0.01602 0.00095 -0.01873 32 1PZ -0.01596 0.01129 -0.00228 -0.01015 0.00683 33 15 H 1S 0.00235 0.00057 -0.00332 -0.00145 0.00953 34 16 H 1S -0.01101 0.00967 -0.00075 -0.00545 0.00491 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02030 1.08177 18 1PX 0.01853 0.04523 1.05375 19 1PY -0.02248 -0.00929 0.00680 0.98994 20 1PZ 0.00531 0.01071 -0.02103 -0.01998 1.13073 21 9 H 1S -0.00880 0.50840 0.66929 0.08174 -0.50355 22 10 H 1S 0.00900 0.50235 0.25367 -0.10186 0.79633 23 11 C 1S 0.03287 0.20017 -0.24385 -0.34579 -0.11799 24 1PX 0.03021 0.21027 -0.13419 -0.33476 -0.12127 25 1PY 0.05193 0.36589 -0.36012 -0.45904 -0.18559 26 1PZ 0.01596 0.12930 -0.12688 -0.19252 0.00711 27 12 H 1S 0.00235 0.00030 0.00097 0.00636 0.00802 28 13 H 1S -0.01101 -0.01010 0.01046 0.00310 0.00170 29 14 C 1S 0.00915 -0.00373 0.00568 0.00299 -0.00953 30 1PX 0.00195 -0.00562 0.01580 0.01825 -0.00456 31 1PY 0.00383 -0.00607 -0.00742 0.01371 0.01158 32 1PZ -0.00498 -0.01210 -0.00724 0.00463 0.00092 33 15 H 1S -0.00045 -0.00903 0.00387 0.01297 0.00690 34 16 H 1S 0.00894 0.03534 -0.03328 -0.05110 -0.01383 21 22 23 24 25 21 9 H 1S 0.86746 22 10 H 1S 0.02181 0.86093 23 11 C 1S -0.00941 0.00228 1.08548 24 1PX 0.00299 -0.00767 0.01503 1.00758 25 1PY -0.00844 -0.00110 -0.03553 -0.03968 1.03966 26 1PZ -0.00448 -0.00845 -0.02752 0.02913 -0.03519 27 12 H 1S -0.01281 0.06111 0.50644 -0.07871 0.00722 28 13 H 1S 0.00500 -0.01438 0.51235 0.41672 -0.68758 29 14 C 1S 0.03356 -0.00163 0.20061 -0.40138 0.01653 30 1PX 0.05798 -0.00451 0.40137 -0.60087 0.00790 31 1PY -0.00132 0.00536 0.01661 -0.00803 0.08801 32 1PZ -0.01731 -0.00141 -0.18194 0.31605 -0.00249 33 15 H 1S 0.00580 0.01040 0.00274 0.00587 0.00615 34 16 H 1S -0.01137 0.00233 -0.00979 0.00538 -0.00662 26 27 28 29 30 26 1PZ 1.11256 27 12 H 1S -0.84295 0.86755 28 13 H 1S 0.25501 0.01558 0.87796 29 14 C 1S 0.18194 0.00274 -0.00979 1.08548 30 1PX 0.31604 -0.00587 -0.00538 -0.01502 1.00757 31 1PY 0.00255 0.00614 -0.00662 -0.03554 0.03968 32 1PZ -0.06757 0.00808 0.00639 0.02751 0.02914 33 15 H 1S -0.00808 0.06391 -0.00650 0.50643 0.07872 34 16 H 1S -0.00639 -0.00650 -0.00376 0.51236 -0.41664 31 32 33 34 31 1PY 1.03964 32 1PZ 0.03518 1.11257 33 15 H 1S 0.00711 0.84296 0.86755 34 16 H 1S -0.68759 -0.25509 0.01558 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05374 3 1PY 0.00000 0.00000 0.98994 4 1PZ 0.00000 0.00000 0.00000 1.13077 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86093 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 3 H 1S 0.86747 7 4 C 1S 0.00000 1.10973 8 1PX 0.00000 0.00000 0.99957 9 1PY 0.00000 0.00000 0.00000 1.02897 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 H 1S 0.86797 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99957 14 1PY 0.00000 0.00000 0.00000 1.02899 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05375 19 1PY 0.00000 0.00000 0.00000 0.98994 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13073 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.86746 22 10 H 1S 0.00000 0.86093 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03966 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11256 27 12 H 1S 0.00000 0.86755 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08548 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00757 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.03964 32 1PZ 0.00000 1.11257 33 15 H 1S 0.00000 0.00000 0.86755 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05374 3 1PY 0.98994 4 1PZ 1.13077 5 2 H 1S 0.86093 6 3 H 1S 0.86747 7 4 C 1S 1.10973 8 1PX 0.99957 9 1PY 1.02897 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10973 13 1PX 0.99957 14 1PY 1.02899 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08177 18 1PX 1.05375 19 1PY 0.98994 20 1PZ 1.13073 21 9 H 1S 0.86746 22 10 H 1S 0.86093 23 11 C 1S 1.08548 24 1PX 1.00758 25 1PY 1.03966 26 1PZ 1.11256 27 12 H 1S 0.86755 28 13 H 1S 0.87796 29 14 C 1S 1.08548 30 1PX 1.00757 31 1PY 1.03964 32 1PZ 1.11257 33 15 H 1S 0.86755 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256207 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860933 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156636 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156646 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867980 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256197 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867465 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245273 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.245265 0.000000 0.000000 15 H 0.000000 0.000000 0.867553 0.000000 16 H 0.000000 0.000000 0.000000 0.877961 Mulliken charges: 1 1 C -0.256207 2 H 0.139067 3 H 0.132531 4 C -0.156636 5 H 0.132026 6 C -0.156646 7 H 0.132020 8 C -0.256197 9 H 0.132535 10 H 0.139073 11 C -0.245273 12 H 0.132448 13 H 0.122038 14 C -0.245265 15 H 0.132447 16 H 0.122039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015391 4 C -0.024610 6 C -0.024626 8 C 0.015411 11 C 0.009213 14 C 0.009221 APT charges: 1 1 C -0.292158 2 H 0.132877 3 H 0.134524 4 C -0.129105 5 H 0.139664 6 C -0.129137 7 H 0.139657 8 C -0.292126 9 H 0.134520 10 H 0.132881 11 C -0.217303 12 H 0.117554 13 H 0.113933 14 C -0.217291 15 H 0.117550 16 H 0.113934 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024756 4 C 0.010558 6 C 0.010520 8 C -0.024725 11 C 0.014183 14 C 0.014193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464434410999D+02 E-N=-2.509615782367D+02 KE=-2.116782924924D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074215 -1.102652 2 O -0.949927 -0.977656 3 O -0.943725 -0.961583 4 O -0.789540 -0.799995 5 O -0.765563 -0.783398 6 O -0.643703 -0.666787 7 O -0.613947 -0.609350 8 O -0.552637 -0.577843 9 O -0.528773 -0.535126 10 O -0.508130 -0.473792 11 O -0.486562 -0.479514 12 O -0.478267 -0.493966 13 O -0.472671 -0.473755 14 O -0.418444 -0.440431 15 O -0.411940 -0.427068 16 O -0.401287 -0.410095 17 O -0.345592 -0.370904 18 V 0.055732 -0.251857 19 V 0.151705 -0.185182 20 V 0.153767 -0.180223 21 V 0.169456 -0.180532 22 V 0.173654 -0.189188 23 V 0.182567 -0.194471 24 V 0.209049 -0.223855 25 V 0.213401 -0.229215 26 V 0.218691 -0.234945 27 V 0.224116 -0.217965 28 V 0.228363 -0.225495 29 V 0.233958 -0.211890 30 V 0.237617 -0.187511 31 V 0.239421 -0.235695 32 V 0.241704 -0.235114 33 V 0.244143 -0.229691 34 V 0.246816 -0.202500 Total kinetic energy from orbitals=-2.116782924924D+01 Exact polarizability: 59.568 0.000 39.687 2.194 0.000 28.852 Approx polarizability: 42.263 0.000 26.398 1.783 0.000 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7763 -3.4972 -3.3098 0.0064 0.0135 0.1154 Low frequencies --- 119.3434 243.6574 343.3893 Diagonal vibrational polarizability: 3.6266964 1.9683966 6.5507836 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.3434 243.6574 343.3893 Red. masses -- 1.7422 1.7375 1.8422 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8560 0.2434 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 -0.01 0.04 0.05 0.05 -0.01 -0.04 2 1 -0.30 0.02 0.24 -0.12 0.15 0.08 0.35 0.07 -0.16 3 1 0.15 0.05 0.38 0.05 0.01 0.16 -0.13 -0.12 -0.29 4 6 0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 0.02 0.18 5 1 0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 0.01 0.43 6 6 0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 0.02 -0.18 7 1 0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 0.01 -0.43 8 6 -0.02 -0.01 0.14 0.01 0.04 -0.05 -0.05 -0.01 0.04 9 1 0.15 -0.05 0.38 -0.05 0.01 -0.16 0.13 -0.12 0.29 10 1 -0.30 -0.02 0.24 0.12 0.15 -0.08 -0.35 0.07 0.16 11 6 0.01 0.04 -0.06 0.06 -0.05 0.13 -0.01 -0.01 -0.02 12 1 0.02 0.21 -0.06 0.25 -0.32 0.12 -0.01 0.03 -0.02 13 1 0.01 0.00 -0.19 0.04 0.03 0.44 0.01 -0.01 -0.05 14 6 0.01 -0.04 -0.06 -0.06 -0.05 -0.13 0.01 -0.01 0.02 15 1 0.02 -0.21 -0.06 -0.25 -0.32 -0.12 0.01 0.03 0.02 16 1 0.01 0.00 -0.19 -0.04 0.03 -0.44 -0.01 -0.01 0.05 4 5 6 A A A Frequencies -- 469.4779 480.1020 672.1974 Red. masses -- 2.7735 4.2411 1.7008 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2727 0.2506 43.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 2 1 0.20 -0.09 -0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 3 1 -0.04 0.04 -0.17 0.24 0.02 0.01 0.11 0.07 0.20 4 6 0.11 -0.10 -0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 5 1 0.03 -0.14 -0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 6 6 0.11 0.10 -0.01 -0.01 0.19 0.08 0.09 0.12 0.00 7 1 0.03 0.14 -0.05 0.12 0.09 0.24 0.01 0.14 0.31 8 6 0.05 0.09 -0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 9 1 -0.04 -0.04 -0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 10 1 0.20 0.09 -0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 11 6 -0.14 0.16 0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 12 1 -0.31 0.38 0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.02 13 1 -0.05 0.13 -0.22 0.13 -0.04 0.01 0.00 0.09 0.27 14 6 -0.14 -0.16 0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 15 1 -0.31 -0.38 0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 16 1 -0.05 -0.13 -0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 7 8 9 A A A Frequencies -- 763.9495 806.1991 918.5667 Red. masses -- 1.3113 1.3467 2.3139 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2830 6.5468 18.5145 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 2 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.06 0.03 3 1 0.13 0.08 0.11 0.25 -0.02 0.27 0.23 -0.03 0.17 4 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 5 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 6 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 7 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 8 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 9 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 10 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 11 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 12 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 13 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 14 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 15 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 16 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 10 11 12 A A A Frequencies -- 929.1782 942.4470 960.7341 Red. masses -- 1.6631 1.5033 1.9436 Frc consts -- 0.8460 0.7867 1.0570 IR Inten -- 5.9392 4.4296 0.6225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 -0.03 0.00 0.11 0.09 -0.04 -0.01 2 1 0.05 0.20 -0.04 0.32 -0.10 -0.03 -0.02 0.12 0.01 3 1 -0.15 -0.03 -0.09 -0.22 0.03 -0.22 0.16 -0.23 0.14 4 6 -0.01 0.05 0.06 0.02 -0.01 -0.08 0.00 -0.05 0.11 5 1 0.05 0.06 -0.48 0.00 0.00 0.34 -0.01 -0.09 -0.54 6 6 0.01 0.05 -0.06 0.02 0.01 -0.08 0.00 -0.05 -0.11 7 1 -0.05 0.06 0.48 0.00 0.00 0.34 0.01 -0.09 0.54 8 6 0.08 0.03 -0.03 -0.03 0.00 0.11 -0.09 -0.04 0.01 9 1 0.15 -0.03 0.09 -0.22 -0.03 -0.22 -0.15 -0.23 -0.14 10 1 -0.05 0.20 0.04 0.32 0.10 -0.03 0.02 0.12 -0.01 11 6 0.06 -0.10 0.03 -0.02 0.01 -0.05 -0.07 0.10 0.05 12 1 -0.05 0.20 0.02 0.34 0.02 -0.06 0.02 0.07 0.02 13 1 0.11 -0.14 -0.29 -0.13 -0.01 0.14 -0.15 0.05 0.12 14 6 -0.06 -0.10 -0.03 -0.02 -0.01 -0.05 0.07 0.10 -0.05 15 1 0.05 0.20 -0.02 0.34 -0.02 -0.06 -0.02 0.07 -0.02 16 1 -0.11 -0.14 0.29 -0.13 0.01 0.14 0.15 0.05 -0.12 13 14 15 A A A Frequencies -- 995.0830 1027.9462 1071.7301 Red. masses -- 1.9159 2.1209 2.0041 Frc consts -- 1.1177 1.3204 1.3563 IR Inten -- 15.7915 9.1571 0.9088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 2 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 3 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 4 6 0.05 0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 5 1 0.32 0.23 0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 6 6 0.05 -0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 7 1 0.32 -0.23 0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 9 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 10 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 11 6 0.05 0.10 0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 12 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 13 1 0.41 0.30 0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 14 6 0.05 -0.10 0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 15 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 16 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 0.01 -0.04 0.13 16 17 18 A A A Frequencies -- 1108.9058 1122.2498 1156.1562 Red. masses -- 1.1196 1.2309 1.1446 Frc consts -- 0.8111 0.9133 0.9014 IR Inten -- 4.2350 1.7876 0.9668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 -0.04 0.03 -0.05 0.03 0.05 0.03 2 1 -0.08 -0.46 0.05 -0.09 0.17 -0.04 0.10 -0.05 0.01 3 1 0.03 0.35 -0.02 -0.02 -0.37 0.04 0.01 0.48 -0.07 4 6 0.00 0.02 0.05 -0.01 0.00 -0.01 -0.03 -0.03 0.01 5 1 0.09 0.06 -0.11 0.14 0.10 0.01 -0.23 -0.14 -0.02 6 6 0.00 -0.02 0.05 0.01 0.00 0.01 -0.03 0.03 0.01 7 1 0.09 -0.06 -0.11 -0.14 0.10 -0.01 -0.23 0.14 -0.02 8 6 -0.02 0.01 -0.04 0.04 0.03 0.05 0.03 -0.05 0.03 9 1 0.03 -0.35 -0.02 0.02 -0.37 -0.04 0.01 -0.48 -0.07 10 1 -0.08 0.46 0.05 0.09 0.17 0.04 0.10 0.05 0.01 11 6 0.01 0.01 0.00 -0.07 -0.02 -0.02 0.00 0.01 -0.03 12 1 0.26 0.18 -0.02 -0.27 -0.24 0.01 -0.17 -0.19 -0.01 13 1 -0.13 -0.07 0.01 0.32 0.22 0.03 0.28 0.16 -0.02 14 6 0.01 -0.01 0.00 0.07 -0.02 0.02 0.00 -0.01 -0.03 15 1 0.26 -0.18 -0.02 0.27 -0.24 -0.01 -0.17 0.19 -0.01 16 1 -0.13 0.07 0.01 -0.32 0.22 -0.03 0.28 -0.16 -0.02 19 20 21 A A A Frequencies -- 1168.7681 1184.5566 1193.3122 Red. masses -- 1.2396 1.4374 1.3885 Frc consts -- 0.9977 1.1883 1.1649 IR Inten -- 0.1095 1.4588 0.1894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 2 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 3 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 4 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 5 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 6 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 7 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 8 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 9 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 10 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 11 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 12 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 13 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 14 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 15 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 16 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 22 23 24 A A A Frequencies -- 1225.9889 1268.2027 1269.7657 Red. masses -- 1.0650 1.0977 1.1222 Frc consts -- 0.9432 1.0401 1.0660 IR Inten -- 0.9929 58.6782 0.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 -0.07 0.00 -0.02 2 1 0.03 0.23 -0.06 0.46 -0.03 -0.18 0.45 -0.04 -0.18 3 1 0.01 0.31 -0.03 0.26 0.04 0.42 0.25 0.04 0.40 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.23 -0.15 0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 8 6 0.02 0.00 0.01 -0.06 0.01 -0.02 0.07 0.00 0.02 9 1 -0.01 0.31 0.03 0.26 -0.04 0.41 -0.25 0.04 -0.41 10 1 -0.03 0.23 0.06 0.45 0.03 -0.18 -0.46 -0.04 0.18 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 13 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 0.07 0.03 -0.07 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.43 -0.20 -0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 16 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 -0.07 0.02 0.07 25 26 27 A A A Frequencies -- 1283.5581 1289.0174 1293.2585 Red. masses -- 2.0737 1.1011 1.2395 Frc consts -- 2.0129 1.0780 1.2215 IR Inten -- 0.0457 19.3767 8.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 2 1 0.07 0.04 -0.04 -0.07 0.02 0.02 -0.06 -0.10 0.04 3 1 0.10 -0.09 0.12 -0.04 0.02 -0.07 -0.03 -0.10 -0.04 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 1 0.38 0.26 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 7 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 0.01 0.00 0.00 8 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 9 1 -0.10 -0.09 -0.12 0.04 0.02 0.07 -0.03 0.10 -0.04 10 1 -0.07 0.04 0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 11 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 12 1 -0.33 -0.25 0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 13 1 -0.09 -0.10 -0.11 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 14 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 -0.08 0.03 15 1 0.33 -0.25 -0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 16 1 0.09 -0.10 0.11 -0.04 -0.10 0.48 -0.11 0.15 -0.41 28 29 30 A A A Frequencies -- 1308.2049 1323.8168 1344.8648 Red. masses -- 1.8241 1.2997 1.7434 Frc consts -- 1.8393 1.3420 1.8578 IR Inten -- 11.6456 4.0063 25.1686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 2 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 3 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 4 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 5 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 6 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 7 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 8 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 9 1 -0.01 0.21 0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 10 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 11 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 12 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 13 1 -0.28 -0.04 0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 14 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 15 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 16 1 -0.28 0.04 0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 31 32 33 A A A Frequencies -- 1354.3615 1800.9715 2663.7028 Red. masses -- 2.0054 9.2583 1.0776 Frc consts -- 2.1673 17.6926 4.5050 IR Inten -- 1.0848 0.6451 1.2938 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 2 1 0.03 -0.07 0.01 -0.04 -0.11 0.07 -0.16 -0.05 -0.38 3 1 0.05 -0.13 0.05 -0.02 -0.19 -0.06 0.30 -0.03 -0.18 4 6 -0.09 -0.14 -0.01 0.60 0.07 0.04 0.00 0.00 0.00 5 1 0.45 0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 6 6 -0.09 0.14 -0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 7 1 0.45 -0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 8 6 0.07 -0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 9 1 0.05 0.13 0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 10 1 0.03 0.07 0.01 0.04 -0.11 -0.07 0.15 -0.05 0.37 11 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 12 1 0.18 0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.36 13 1 0.31 0.18 0.00 0.03 0.02 0.01 -0.14 0.23 -0.06 14 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 15 1 0.18 -0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.37 16 1 0.31 -0.18 0.00 -0.03 0.02 -0.01 0.14 0.23 0.06 34 35 36 A A A Frequencies -- 2665.5923 2678.0579 2686.5849 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5902 4.6341 IR Inten -- 26.6206 10.4442 77.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 2 1 0.18 0.06 0.44 0.12 0.04 0.29 0.08 0.02 0.17 3 1 -0.35 0.03 0.21 -0.28 0.03 0.17 -0.20 0.02 0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 9 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 -0.20 -0.02 0.13 10 1 0.18 -0.06 0.45 -0.12 0.03 -0.29 0.08 -0.02 0.17 11 6 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 -0.01 -0.01 -0.24 -0.02 -0.03 -0.39 0.02 0.03 0.39 13 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 15 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 0.02 -0.03 0.39 16 1 -0.10 -0.17 -0.04 0.18 0.31 0.08 0.25 0.42 0.11 37 38 39 A A A Frequencies -- 2738.6258 2740.0657 2743.7547 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.7115 2.4989 25.2494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 2 1 0.15 0.06 0.43 0.15 0.06 0.45 0.01 0.00 0.04 3 1 0.41 -0.05 -0.29 0.42 -0.05 -0.30 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.42 0.05 -0.30 -0.41 -0.05 0.29 0.00 0.00 0.00 10 1 0.15 -0.06 0.45 -0.15 0.06 -0.44 -0.01 0.00 -0.04 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 12 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 13 1 0.05 -0.09 0.03 -0.02 0.03 -0.01 0.26 -0.44 0.14 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 15 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 16 1 0.05 0.09 0.03 0.02 0.04 0.01 -0.27 -0.44 -0.15 40 41 42 A A A Frequencies -- 2745.8845 2747.8083 2759.6449 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7376 4.6934 4.8329 IR Inten -- 83.4871 25.5363 48.9418 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 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 3 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 4 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 5 1 0.36 -0.57 0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 6 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 7 1 0.36 0.57 0.03 0.11 0.17 0.01 0.37 0.59 0.03 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 9 1 0.04 0.00 -0.03 0.04 0.00 -0.04 0.08 0.01 -0.05 10 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 11 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 13 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 14 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 15 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 16 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.05560 397.39166 709.15197 X 1.00000 0.00000 0.00247 Y 0.00000 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21796 0.12214 Rotational constants (GHZ): 4.71143 4.54147 2.54493 Zero-point vibrational energy 356545.1 (Joules/Mol) 85.21632 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.71 350.57 494.06 675.47 690.76 (Kelvin) 967.14 1099.15 1159.94 1321.61 1336.88 1355.97 1382.28 1431.70 1478.98 1541.98 1595.47 1614.67 1663.45 1681.59 1704.31 1716.91 1763.92 1824.66 1826.91 1846.75 1854.61 1860.71 1882.21 1904.67 1934.96 1948.62 2591.19 3832.47 3835.19 3853.12 3865.39 3940.27 3942.34 3947.65 3950.71 3953.48 3970.51 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.629 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724037D-49 -49.140239 -113.149583 Total V=0 0.210708D+14 13.323681 30.678910 Vib (Bot) 0.210624D-61 -61.676493 -142.015374 Vib (Bot) 1 0.171261D+01 0.233658 0.538018 Vib (Bot) 2 0.803390D+00 -0.095073 -0.218915 Vib (Bot) 3 0.539580D+00 -0.267944 -0.616965 Vib (Bot) 4 0.359438D+00 -0.444375 -1.023212 Vib (Bot) 5 0.348326D+00 -0.458014 -1.054616 Vib (V=0) 0.612954D+01 0.787428 1.813119 Vib (V=0) 1 0.228410D+01 0.358716 0.825974 Vib (V=0) 2 0.144627D+01 0.160251 0.368991 Vib (V=0) 3 0.123563D+01 0.091887 0.211578 Vib (V=0) 4 0.111579D+01 0.047582 0.109562 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117613D+06 5.070456 11.675157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012350 -0.000001919 0.000032545 2 1 -0.000011266 0.000002543 -0.000025581 3 1 0.000015076 0.000003517 -0.000014444 4 6 -0.000044329 -0.000001493 -0.000004216 5 1 0.000000607 0.000006736 0.000004919 6 6 0.000048480 0.000009307 -0.000009939 7 1 -0.000008881 0.000018775 -0.000000615 8 6 -0.000001798 -0.000003752 0.000012328 9 1 -0.000009494 0.000003478 -0.000007104 10 1 -0.000001325 0.000004137 0.000016609 11 6 -0.000040530 -0.000030835 -0.000041963 12 1 -0.000002724 0.000000415 0.000031899 13 1 0.000008400 0.000003774 0.000007914 14 6 0.000038216 -0.000018575 0.000022226 15 1 0.000003557 -0.000000661 -0.000018057 16 1 -0.000006338 0.000004554 -0.000006522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048480 RMS 0.000018461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036980 RMS 0.000009581 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04498 0.05968 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09213 Eigenvalues --- 0.09506 0.10803 0.10837 0.14156 0.15160 Eigenvalues --- 0.15896 0.24479 0.24782 0.25342 0.25396 Eigenvalues --- 0.25458 0.25487 0.25958 0.27121 0.27346 Eigenvalues --- 0.27978 0.32130 0.36332 0.36533 0.38201 Eigenvalues --- 0.43750 0.71687 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018870 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09863 -0.00003 0.00000 -0.00012 -0.00012 2.09851 R2 2.09350 0.00002 0.00000 0.00009 0.00009 2.09358 R3 2.83615 0.00002 0.00000 0.00003 0.00003 2.83618 R4 2.90479 0.00001 0.00000 0.00002 0.00002 2.90481 R5 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R6 2.52655 -0.00003 0.00000 -0.00006 -0.00006 2.52649 R7 2.05690 0.00002 0.00000 0.00008 0.00008 2.05698 R8 2.83614 0.00002 0.00000 0.00004 0.00004 2.83618 R9 2.09356 0.00000 0.00000 0.00002 0.00002 2.09358 R10 2.09856 -0.00002 0.00000 -0.00005 -0.00005 2.09851 R11 2.90479 0.00002 0.00000 0.00001 0.00001 2.90481 R12 2.09188 0.00003 0.00000 0.00013 0.00013 2.09202 R13 2.08771 -0.00001 0.00000 -0.00006 -0.00006 2.08765 R14 2.89991 0.00004 0.00000 0.00010 0.00010 2.90000 R15 2.09194 0.00002 0.00000 0.00008 0.00008 2.09202 R16 2.08770 -0.00001 0.00000 -0.00005 -0.00005 2.08765 A1 1.84895 0.00000 0.00000 0.00006 0.00006 1.84901 A2 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A3 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A4 1.92060 0.00000 0.00000 -0.00006 -0.00006 1.92053 A5 1.91464 0.00000 0.00000 -0.00004 -0.00004 1.91460 A6 1.96370 0.00000 0.00000 0.00003 0.00003 1.96373 A7 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A8 2.15379 0.00001 0.00000 0.00005 0.00005 2.15385 A9 2.12343 -0.00001 0.00000 -0.00003 -0.00003 2.12340 A10 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A11 2.15384 0.00000 0.00000 0.00000 0.00000 2.15385 A12 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00583 A13 1.92055 0.00000 0.00000 -0.00002 -0.00002 1.92053 A14 1.89556 -0.00001 0.00000 -0.00003 -0.00003 1.89553 A15 1.96361 0.00001 0.00000 0.00012 0.00012 1.96373 A16 1.84915 -0.00001 0.00000 -0.00015 -0.00015 1.84901 A17 1.91454 0.00000 0.00000 0.00006 0.00006 1.91460 A18 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A19 1.91194 0.00000 0.00000 -0.00010 -0.00010 1.91183 A20 1.92138 0.00001 0.00000 0.00009 0.00009 1.92148 A21 1.93510 -0.00001 0.00000 0.00011 0.00011 1.93521 A22 1.85604 0.00000 0.00000 -0.00004 -0.00004 1.85599 A23 1.91306 0.00000 0.00000 -0.00005 -0.00005 1.91302 A24 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A25 1.93510 0.00000 0.00000 0.00011 0.00011 1.93521 A26 1.91190 0.00000 0.00000 -0.00007 -0.00007 1.91183 A27 1.92142 0.00001 0.00000 0.00006 0.00006 1.92148 A28 1.91305 0.00000 0.00000 -0.00003 -0.00003 1.91302 A29 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A30 1.85603 0.00000 0.00000 -0.00004 -0.00004 1.85599 D1 1.27783 0.00000 0.00000 -0.00015 -0.00015 1.27768 D2 -1.84776 0.00000 0.00000 -0.00012 -0.00012 -1.84788 D3 -0.73878 0.00000 0.00000 -0.00020 -0.00020 -0.73898 D4 2.41881 0.00000 0.00000 -0.00016 -0.00016 2.41865 D5 -2.87958 0.00000 0.00000 -0.00012 -0.00012 -2.87970 D6 0.27801 0.00000 0.00000 -0.00009 -0.00009 0.27793 D7 1.34173 0.00000 0.00000 0.00025 0.00025 1.34198 D8 -2.82789 0.00000 0.00000 0.00023 0.00023 -2.82766 D9 -0.79283 0.00000 0.00000 0.00018 0.00018 -0.79266 D10 -2.91603 0.00000 0.00000 0.00030 0.00030 -2.91573 D11 -0.80247 0.00000 0.00000 0.00028 0.00028 -0.80218 D12 1.23259 0.00000 0.00000 0.00023 0.00023 1.23282 D13 -0.77189 0.00000 0.00000 0.00021 0.00021 -0.77168 D14 1.34168 0.00000 0.00000 0.00019 0.00019 1.34187 D15 -2.90645 0.00000 0.00000 0.00014 0.00014 -2.90631 D16 3.13290 0.00000 0.00000 0.00008 0.00008 3.13297 D17 -0.02589 0.00000 0.00000 0.00018 0.00018 -0.02570 D18 0.00835 0.00000 0.00000 0.00011 0.00011 0.00846 D19 3.13275 0.00000 0.00000 0.00022 0.00022 3.13297 D20 2.41887 0.00001 0.00000 -0.00023 -0.00023 2.41865 D21 -1.84745 0.00000 0.00000 -0.00043 -0.00043 -1.84788 D22 0.27830 0.00000 0.00000 -0.00037 -0.00037 0.27793 D23 -0.73885 0.00001 0.00000 -0.00013 -0.00013 -0.73898 D24 1.27801 0.00000 0.00000 -0.00033 -0.00033 1.27768 D25 -2.87943 0.00000 0.00000 -0.00027 -0.00027 -2.87970 D26 1.34144 0.00000 0.00000 0.00043 0.00043 1.34187 D27 -2.90669 0.00000 0.00000 0.00037 0.00037 -2.90632 D28 -0.77216 0.00001 0.00000 0.00048 0.00048 -0.77168 D29 -0.80251 0.00000 0.00000 0.00033 0.00033 -0.80218 D30 1.23255 0.00000 0.00000 0.00027 0.00027 1.23282 D31 -2.91612 0.00000 0.00000 0.00038 0.00038 -2.91573 D32 -2.82814 0.00000 0.00000 0.00048 0.00048 -2.82766 D33 -0.79307 0.00000 0.00000 0.00042 0.00042 -0.79266 D34 1.34145 0.00000 0.00000 0.00053 0.00053 1.34198 D35 1.03569 -0.00001 0.00000 -0.00043 -0.00043 1.03526 D36 -1.07720 -0.00001 0.00000 -0.00039 -0.00039 -1.07759 D37 -3.11483 0.00000 0.00000 -0.00030 -0.00030 -3.11513 D38 -1.07724 0.00000 0.00000 -0.00035 -0.00035 -1.07759 D39 3.09306 0.00000 0.00000 -0.00031 -0.00031 3.09275 D40 1.05542 0.00000 0.00000 -0.00022 -0.00022 1.05520 D41 -3.11488 0.00000 0.00000 -0.00025 -0.00025 -3.11513 D42 1.05541 0.00000 0.00000 -0.00021 -0.00021 1.05520 D43 -0.98222 0.00000 0.00000 -0.00013 -0.00013 -0.98234 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.415181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9369 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.605 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8268 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.042 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7007 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.512 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9267 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4032 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6636 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6616 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4061 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9256 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0394 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.6075 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.5068 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9488 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.6952 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.827 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5459 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0871 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8729 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3432 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6105 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2754 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8731 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5441 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0892 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6098 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2759 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3429 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2145 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.8686 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3293 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5877 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.9879 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9291 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8753 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0262 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.4261 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0763 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.9779 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.6223 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.226 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.8725 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5274 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5018 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4833 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4787 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.4936 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.5913 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.8508 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9454 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3332 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2246 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9791 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8586 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5409 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2418 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -45.9807 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 70.6197 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -167.0811 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -162.0402 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -45.4398 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 76.8594 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3409 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7187 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4665 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7213 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.219 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4713 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4696 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4707 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C6H10|SG3415|31-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.490474,0.054161,0.114363|H,1.858186,-0.070159 ,1.154869|H,2.394566,0.158016,-0.517396|C,0.667113,1.306995,0.043968|H ,1.237031,2.233432,0.08539|C,-0.666991,1.307034,-0.04391|H,-1.236812,2 .233504,-0.08532|C,-1.490475,0.054296,-0.114498|H,-2.394605,0.158218,0 .51726|H,-1.857942,-0.070035,-1.155047|C,-0.700964,-1.193665,0.312228| H,-0.616199,-1.218904,1.415667|H,-1.24959,-2.107481,0.021603|C,0.70083 5,-1.193788,-0.312149|H,0.616051,-1.219158,-1.415615|H,1.249353,-2.107 629,-0.021422||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=4 .524e-010|RMSF=1.846e-005|ZeroPoint=0.1358008|Thermal=0.1414965|Dipole 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:11:47 2017.