Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13632. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_cyclo hexadiene_opt_and_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rpm6 scrf=check guess=tcheck geom=connectivity pop=full gfp rint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,40=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=3900000,70=2,71=1,116=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1/2; 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=3900000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73191 -0.02554 1.27124 C -0.73191 0.02554 1.27124 C -1.41866 -0.05781 0.12099 C -0.73191 -0.23999 -1.20216 C 0.73191 0.23999 -1.20216 C 1.41866 0.05781 0.12099 H 1.22183 -0.13486 2.23552 H -1.22183 0.13486 2.23552 H -2.50457 -0.02828 0.08788 H -0.76975 -1.32053 -1.46244 H 1.29134 -0.28388 -2.00138 H 2.50457 0.02828 0.08788 H 0.76975 1.32053 -1.46244 H -1.29134 0.28388 -2.00138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.5405 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6081 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9943 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3974 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6081 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9943 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3974 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9082 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3867 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6806 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3731 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9687 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3325 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5769 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4302 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.8765 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3731 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4302 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5769 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3325 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9687 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.8765 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9082 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3867 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6806 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6546 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2132 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2132 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.919 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5545 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6724 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.585 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4671 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5545 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6724 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.585 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4671 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.3887 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.2059 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5245 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3748 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0306 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.239 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6138 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2448 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0761 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0761 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5548 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.234 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2448 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1243 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5548 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.3887 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3748 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5245 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.239 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.2059 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464707 0.000000 3 C 2.439075 1.342262 0.000000 4 C 2.882093 2.487614 1.501845 0.000000 5 C 2.487614 2.882093 2.542511 1.540501 0.000000 6 C 1.342262 2.439075 2.839683 2.542511 1.501845 7 H 1.087107 2.184642 3.383696 3.955473 3.492585 8 H 2.184642 1.087107 2.132392 3.492585 3.955473 9 H 3.446034 2.132036 1.086814 2.202581 3.494420 10 H 3.377125 3.047352 2.126684 1.112091 2.181276 11 H 3.330127 3.859966 3.449592 2.175828 1.107323 12 H 2.132036 3.446034 3.924320 3.494420 2.202581 13 H 3.047352 3.377125 3.032528 2.181276 1.112091 14 H 3.859966 3.330127 2.153462 1.107323 2.175828 6 7 8 9 10 6 C 0.000000 7 H 2.132392 0.000000 8 H 3.383696 2.458508 0.000000 9 H 3.924320 4.302301 2.506864 0.000000 10 H 3.032528 4.364296 3.999675 2.661394 0.000000 11 H 2.153462 4.240084 4.943954 4.340428 2.369223 12 H 1.086814 2.506864 4.302301 5.009463 3.865742 13 H 2.126684 3.999675 4.364296 3.865742 3.057009 14 H 3.449592 4.943954 4.240084 2.436056 1.771064 11 12 13 14 11 H 0.000000 12 H 2.436056 0.000000 13 H 1.771064 2.661394 0.000000 14 H 2.644359 4.340428 2.369223 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833719 5.0087326 2.6462440 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.383105674468 -0.048271164338 2.402298970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.383105674468 0.048271164338 2.402298970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.680886434584 -0.109248847194 0.228632037950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.383105674468 -0.453519154084 -2.271751535874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.383105674468 0.453519154084 -2.271751535874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.680886434584 0.109248847194 0.228632037950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.308931639848 -0.254848466281 4.224512747994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.308931639848 0.254848466281 4.224512747994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.732955160094 -0.053433896134 0.166070764594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.454618580515 -2.495447609164 -2.763603784563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.440286503345 -0.536459234056 -3.782056566072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.732955160094 0.053433896134 0.166070764594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.454618580515 2.495447609164 -2.763603784563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.440286503345 0.536459234056 -3.782056566072 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 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114318328 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_cyclohexadiene_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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) = 0.310462333329E-01 A.U. after 3 cycles NFock= 2 Conv=0.00D+00 -V/T= 1.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 Alpha occ. eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14678 0.15497 0.17007 Alpha virt. eigenvalues -- 0.18073 0.20111 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22951 0.23263 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 1 1 C 1S 0.34937 0.41089 -0.26874 0.28002 -0.21039 2 1PX -0.04551 -0.07161 -0.18236 0.17682 0.24214 3 1PY 0.00928 0.00274 -0.01128 -0.01660 0.00808 4 1PZ -0.12157 0.01926 0.11018 0.00449 -0.23640 5 2 C 1S 0.34937 0.41089 0.26874 -0.28002 -0.21039 6 1PX 0.04551 0.07161 -0.18236 0.17682 -0.24214 7 1PY -0.00928 -0.00274 -0.01128 -0.01660 -0.00808 8 1PZ -0.12157 0.01926 -0.11018 -0.00449 -0.23640 9 3 C 1S 0.36472 0.07070 0.47015 -0.02806 0.36306 10 1PX 0.12175 0.02795 0.00439 -0.00840 -0.14879 11 1PY -0.00225 0.01804 -0.00691 -0.05068 -0.00038 12 1PZ 0.00570 0.23048 0.03380 -0.31089 -0.01525 13 4 C 1S 0.37217 -0.39238 0.22978 0.36237 -0.14255 14 1PX 0.05230 -0.07129 -0.13996 -0.18582 -0.16069 15 1PY 0.02783 -0.01991 -0.01041 -0.07029 -0.00692 16 1PZ 0.08400 0.07807 0.08284 -0.03391 0.18516 17 5 C 1S 0.37217 -0.39238 -0.22978 -0.36237 -0.14255 18 1PX -0.05230 0.07129 -0.13996 -0.18582 0.16069 19 1PY -0.02783 0.01991 -0.01041 -0.07029 0.00692 20 1PZ 0.08400 0.07807 -0.08284 0.03391 0.18516 21 6 C 1S 0.36472 0.07070 -0.47015 0.02806 0.36306 22 1PX -0.12175 -0.02795 0.00439 -0.00840 0.14879 23 1PY 0.00225 -0.01804 -0.00691 -0.05068 0.00038 24 1PZ 0.00570 0.23048 -0.03380 0.31089 -0.01525 25 7 H 1S 0.10397 0.18168 -0.11469 0.17472 -0.15800 26 8 H 1S 0.10397 0.18168 0.11469 -0.17472 -0.15800 27 9 H 1S 0.11486 0.01533 0.21443 -0.00149 0.25551 28 10 H 1S 0.14652 -0.17433 0.10006 0.20736 -0.08262 29 11 H 1S 0.13627 -0.19304 -0.10724 -0.21094 -0.09705 30 12 H 1S 0.11486 0.01533 -0.21443 0.00149 0.25551 31 13 H 1S 0.14652 -0.17433 -0.10006 -0.20736 -0.08262 32 14 H 1S 0.13627 -0.19304 0.10724 0.21094 -0.09705 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 1 1 C 1S -0.04091 0.20927 -0.11552 -0.00198 -0.03968 2 1PX -0.19058 0.10156 -0.05062 0.33308 0.02013 3 1PY 0.02101 0.03338 0.15136 -0.01668 -0.04384 4 1PZ -0.32151 0.14094 -0.16124 -0.22056 0.29782 5 2 C 1S -0.04091 -0.20927 0.11552 -0.00198 0.03968 6 1PX 0.19058 0.10156 -0.05062 -0.33308 0.02013 7 1PY -0.02101 0.03338 0.15136 0.01668 -0.04384 8 1PZ -0.32151 -0.14094 0.16124 -0.22056 -0.29782 9 3 C 1S -0.03057 0.20402 -0.12596 -0.02748 0.06120 10 1PX 0.34855 -0.18541 0.05776 0.03773 0.46724 11 1PY -0.00478 0.08909 0.17005 0.08290 0.00248 12 1PZ -0.01832 -0.12279 -0.03429 0.40124 0.02330 13 4 C 1S -0.01648 -0.15888 0.09251 0.00270 0.04648 14 1PX 0.14337 -0.03750 -0.15876 0.27734 -0.02675 15 1PY 0.02351 0.30797 0.37887 0.07304 0.11545 16 1PZ 0.23738 0.13191 -0.17383 -0.28006 0.16777 17 5 C 1S -0.01648 0.15888 -0.09251 0.00270 -0.04648 18 1PX -0.14337 -0.03750 -0.15876 -0.27734 -0.02675 19 1PY -0.02351 0.30797 0.37887 -0.07304 0.11545 20 1PZ 0.23738 -0.13191 0.17383 -0.28006 -0.16777 21 6 C 1S -0.03057 -0.20402 0.12596 -0.02748 -0.06120 22 1PX -0.34855 -0.18541 0.05776 -0.03773 0.46724 23 1PY 0.00478 0.08909 0.17005 -0.08290 0.00248 24 1PZ -0.01832 0.12279 0.03429 0.40124 -0.02330 25 7 H 1S -0.26171 0.21557 -0.18703 -0.03741 0.18066 26 8 H 1S -0.26171 -0.21557 0.18703 -0.03741 -0.18066 27 9 H 1S -0.24140 0.23265 -0.10323 -0.05354 -0.31623 28 10 H 1S -0.06598 -0.29253 -0.17941 -0.00794 -0.08672 29 11 H 1S -0.16299 0.02876 -0.31708 0.07118 0.01687 30 12 H 1S -0.24140 -0.23265 0.10323 -0.05354 0.31623 31 13 H 1S -0.06598 0.29253 0.17941 -0.00794 0.08672 32 14 H 1S -0.16299 -0.02876 0.31708 0.07118 -0.01687 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 1 1 C 1S -0.06573 0.00492 -0.03303 0.01170 0.01105 2 1PX 0.27557 -0.13737 0.01280 -0.33065 0.02559 3 1PY -0.03003 -0.09913 0.02269 0.03677 0.54470 4 1PZ 0.23787 0.00995 -0.29558 -0.02733 0.07482 5 2 C 1S -0.06573 0.00492 0.03303 0.01170 -0.01105 6 1PX -0.27557 0.13737 0.01280 0.33065 0.02559 7 1PY 0.03003 0.09913 0.02269 -0.03677 0.54470 8 1PZ 0.23787 0.00995 0.29558 -0.02733 -0.07482 9 3 C 1S 0.01145 0.02641 0.02618 -0.00306 0.02366 10 1PX 0.03091 -0.05650 0.09107 -0.30883 0.02953 11 1PY 0.00443 0.21746 -0.06623 -0.02622 0.37547 12 1PZ -0.09287 -0.09886 -0.36450 0.05662 -0.03212 13 4 C 1S 0.08634 0.00593 0.01228 -0.00235 0.01453 14 1PX 0.36318 0.05482 -0.03102 0.38840 0.05535 15 1PY 0.07311 0.48814 0.01500 -0.08274 -0.14872 16 1PZ 0.30843 -0.02571 0.38985 -0.05545 0.04389 17 5 C 1S 0.08634 0.00593 -0.01228 -0.00235 -0.01453 18 1PX -0.36318 -0.05482 -0.03102 -0.38840 0.05535 19 1PY -0.07311 -0.48814 0.01500 0.08274 -0.14872 20 1PZ 0.30843 -0.02571 -0.38985 -0.05545 -0.04389 21 6 C 1S 0.01145 0.02641 -0.02618 -0.00306 -0.02366 22 1PX -0.03091 0.05650 0.09107 0.30883 0.02953 23 1PY -0.00443 -0.21746 -0.06623 0.02622 0.37547 24 1PZ -0.09287 -0.09886 0.36450 0.05662 0.03212 25 7 H 1S 0.22437 -0.03021 -0.24244 -0.14809 0.02755 26 8 H 1S 0.22437 -0.03021 0.24244 -0.14809 -0.02755 27 9 H 1S -0.01807 0.07126 -0.05368 0.27224 -0.00080 28 10 H 1S -0.07182 -0.36227 -0.07756 0.06754 0.11895 29 11 H 1S -0.23847 0.17612 0.20890 -0.16666 0.10613 30 12 H 1S -0.01807 0.07126 0.05368 0.27224 0.00080 31 13 H 1S -0.07182 -0.36227 0.07756 0.06754 -0.11895 32 14 H 1S -0.23847 0.17612 -0.20890 -0.16666 -0.10613 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14678 0.15497 1 1 C 1S 0.00152 -0.00103 -0.00033 -0.04309 0.01226 2 1PX -0.01580 -0.01321 0.01812 0.20447 -0.01718 3 1PY -0.42173 -0.41699 0.55142 0.01125 -0.02151 4 1PZ -0.03034 -0.04209 0.05691 -0.01188 0.11572 5 2 C 1S 0.00152 0.00103 -0.00033 0.04309 0.01226 6 1PX 0.01580 -0.01321 -0.01812 0.20447 0.01718 7 1PY 0.42173 -0.41699 -0.55142 0.01125 0.02151 8 1PZ -0.03034 0.04209 0.05691 0.01188 0.11572 9 3 C 1S -0.01020 -0.00181 0.00820 0.08869 -0.18861 10 1PX 0.00520 0.01549 0.01692 0.16966 -0.15825 11 1PY 0.50573 0.55238 0.42759 -0.05787 0.03659 12 1PZ -0.04692 -0.06777 -0.02716 -0.11934 0.39927 13 4 C 1S -0.01282 0.02398 -0.00911 0.11212 0.13866 14 1PX -0.02761 0.04942 -0.01972 0.56677 -0.13104 15 1PY -0.16908 -0.00942 -0.00449 0.11949 0.06886 16 1PZ 0.01437 0.00089 0.00357 -0.12509 0.41393 17 5 C 1S -0.01282 -0.02398 -0.00911 -0.11212 0.13866 18 1PX 0.02761 0.04942 0.01972 0.56677 0.13104 19 1PY 0.16908 -0.00942 0.00449 0.11949 -0.06886 20 1PZ 0.01437 -0.00089 0.00357 0.12509 0.41393 21 6 C 1S -0.01020 0.00181 0.00820 -0.08869 -0.18861 22 1PX -0.00520 0.01549 -0.01692 0.16966 0.15825 23 1PY -0.50573 0.55238 -0.42759 -0.05787 -0.03659 24 1PZ -0.04692 0.06777 -0.02716 0.11934 0.39927 25 7 H 1S 0.01081 -0.01361 -0.01827 -0.07496 -0.16268 26 8 H 1S 0.01081 0.01361 -0.01827 0.07496 -0.16268 27 9 H 1S 0.00315 0.00769 -0.00699 0.15725 0.00702 28 10 H 1S 0.15998 0.08548 0.07690 0.01976 0.06997 29 11 H 1S -0.08618 0.05963 -0.04043 -0.08585 0.14295 30 12 H 1S 0.00315 -0.00769 -0.00699 -0.15725 0.00702 31 13 H 1S 0.15998 -0.08548 0.07690 -0.01976 0.06997 32 14 H 1S -0.08618 -0.05963 -0.04043 0.08585 0.14295 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18073 0.20111 0.21097 0.21259 1 1 C 1S -0.18611 -0.15563 -0.06279 -0.16964 -0.04893 2 1PX 0.35625 0.42531 0.02464 -0.10068 -0.00890 3 1PY -0.02767 -0.00477 0.01592 -0.02270 0.05714 4 1PZ 0.05144 -0.11385 0.06026 0.31879 -0.29557 5 2 C 1S 0.18611 0.15563 0.06279 -0.16964 -0.04893 6 1PX 0.35625 0.42531 0.02464 0.10068 0.00890 7 1PY -0.02767 -0.00477 0.01592 0.02270 -0.05714 8 1PZ -0.05144 0.11385 -0.06026 0.31879 -0.29557 9 3 C 1S 0.10624 -0.13957 0.01520 0.23334 -0.28317 10 1PX 0.14770 0.02478 -0.01454 0.29998 0.07238 11 1PY 0.00897 0.02712 -0.07306 0.02622 0.02494 12 1PZ -0.18762 0.33433 -0.09108 0.13777 -0.07108 13 4 C 1S -0.25655 0.10138 -0.04427 -0.14689 -0.05367 14 1PX -0.22740 -0.10951 -0.10662 0.14142 0.07241 15 1PY -0.22443 0.10374 0.37581 -0.21061 -0.18349 16 1PZ -0.26877 0.26746 -0.21430 0.00444 0.16322 17 5 C 1S 0.25655 -0.10138 0.04427 -0.14689 -0.05367 18 1PX -0.22740 -0.10951 -0.10662 -0.14142 -0.07241 19 1PY -0.22443 0.10374 0.37581 0.21061 0.18349 20 1PZ 0.26877 -0.26746 0.21430 0.00444 0.16322 21 6 C 1S -0.10624 0.13957 -0.01520 0.23334 -0.28317 22 1PX 0.14770 0.02478 -0.01454 -0.29998 -0.07238 23 1PY 0.00897 0.02712 -0.07306 -0.02622 -0.02494 24 1PZ 0.18762 -0.33433 0.09108 0.13777 -0.07108 25 7 H 1S -0.08288 0.04910 -0.01345 -0.10482 0.29921 26 8 H 1S 0.08288 -0.04910 0.01345 -0.10482 0.29921 27 9 H 1S 0.06662 0.17833 -0.02599 0.10768 0.27555 28 10 H 1S -0.12328 0.10256 0.37284 -0.10203 -0.10957 29 11 H 1S -0.00351 -0.00053 0.37031 0.27549 0.26442 30 12 H 1S -0.06662 -0.17833 0.02599 0.10768 0.27555 31 13 H 1S 0.12328 -0.10256 -0.37284 -0.10203 -0.10957 32 14 H 1S 0.00351 0.00053 -0.37031 0.27549 0.26442 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22421 0.22951 0.23263 0.23622 1 1 C 1S 0.37804 -0.15458 0.11184 0.27867 -0.00620 2 1PX 0.13433 -0.08420 0.10681 -0.07809 0.15235 3 1PY -0.00040 -0.02017 -0.01081 -0.00686 0.00400 4 1PZ -0.07977 0.01379 0.09907 0.12227 -0.15800 5 2 C 1S -0.37804 -0.15458 0.11184 -0.27867 0.00620 6 1PX 0.13433 0.08420 -0.10681 -0.07809 0.15235 7 1PY -0.00040 0.02017 0.01081 -0.00686 0.00400 8 1PZ 0.07977 0.01379 0.09907 -0.12227 0.15800 9 3 C 1S 0.30303 -0.04378 -0.20075 -0.13991 0.21834 10 1PX 0.04635 0.25242 0.23526 0.25080 -0.16149 11 1PY 0.01569 -0.04781 0.00464 0.00264 0.01668 12 1PZ 0.20345 0.09264 0.01874 0.11704 0.13142 13 4 C 1S -0.18567 -0.14353 0.24036 0.19640 0.32615 14 1PX -0.01488 -0.05356 -0.14044 -0.11296 0.02211 15 1PY 0.03809 0.35052 -0.06801 -0.02987 -0.04226 16 1PZ 0.03063 -0.02014 -0.12243 -0.10615 -0.17949 17 5 C 1S 0.18567 -0.14353 0.24036 -0.19640 -0.32615 18 1PX -0.01488 0.05356 0.14044 -0.11296 0.02211 19 1PY 0.03809 -0.35052 0.06801 -0.02987 -0.04226 20 1PZ -0.03063 -0.02014 -0.12243 0.10615 0.17949 21 6 C 1S -0.30303 -0.04378 -0.20075 0.13991 -0.21834 22 1PX 0.04635 -0.25242 -0.23526 0.25080 -0.16149 23 1PY 0.01569 0.04781 -0.00464 0.00264 0.01668 24 1PZ -0.20345 0.09264 0.01874 -0.11704 -0.13142 25 7 H 1S -0.28624 0.13069 -0.20156 -0.26065 0.06311 26 8 H 1S 0.28624 0.13069 -0.20156 0.26065 -0.06311 27 9 H 1S -0.18373 0.25539 0.34782 0.30914 -0.26634 28 10 H 1S 0.16696 0.38824 -0.22283 -0.17044 -0.26673 29 11 H 1S -0.12813 -0.11018 -0.24852 0.22142 0.27118 30 12 H 1S 0.18373 0.25539 0.34782 -0.30914 0.26634 31 13 H 1S -0.16696 0.38824 -0.22283 0.17044 0.26673 32 14 H 1S 0.12813 -0.11018 -0.24852 -0.22142 -0.27118 31 32 V V Eigenvalues -- 0.24157 0.24177 1 1 C 1S -0.06455 -0.30158 2 1PX 0.15373 -0.23061 3 1PY -0.03650 0.01867 4 1PZ 0.43918 -0.05456 5 2 C 1S 0.06455 -0.30158 6 1PX 0.15373 0.23061 7 1PY -0.03650 -0.01867 8 1PZ -0.43918 -0.05456 9 3 C 1S -0.13324 0.12266 10 1PX -0.30320 -0.01329 11 1PY 0.00135 0.03491 12 1PZ -0.07106 0.26146 13 4 C 1S 0.09455 0.23901 14 1PX 0.04823 -0.13028 15 1PY 0.00471 -0.05963 16 1PZ 0.11201 -0.07282 17 5 C 1S -0.09455 0.23901 18 1PX 0.04823 0.13028 19 1PY 0.00471 0.05963 20 1PZ -0.11201 -0.07282 21 6 C 1S 0.13324 0.12266 22 1PX -0.30320 0.01329 23 1PY 0.00135 -0.03491 24 1PZ 0.07106 0.26146 25 7 H 1S -0.33701 0.32096 26 8 H 1S 0.33701 0.32096 27 9 H 1S -0.15616 -0.08244 28 10 H 1S -0.03247 -0.19166 29 11 H 1S -0.02001 -0.19554 30 12 H 1S 0.15616 -0.08244 31 13 H 1S 0.03247 -0.19166 32 14 H 1S 0.02001 -0.19554 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.02575 0.99221 3 1PY -0.00399 -0.00035 1.02875 4 1PZ 0.06271 0.03145 -0.00485 1.04218 5 2 C 1S 0.26151 -0.47299 0.01644 -0.01144 1.10376 6 1PX 0.47299 -0.67771 0.03316 -0.00223 -0.02575 7 1PY -0.01644 0.03316 0.26548 0.00475 0.00399 8 1PZ -0.01144 0.00223 -0.00475 0.08343 0.06271 9 3 C 1S 0.00145 0.00439 0.00252 0.00692 0.32142 10 1PX -0.01031 0.01634 -0.00374 -0.00991 0.27061 11 1PY 0.00177 0.00165 -0.00972 0.01022 0.03015 12 1PZ -0.00210 0.01959 -0.00671 0.00875 0.42637 13 4 C 1S -0.02508 0.01492 0.01845 0.01515 0.00015 14 1PX -0.00792 -0.01838 0.03393 0.01910 -0.00300 15 1PY -0.00933 0.00347 0.00057 0.00703 0.00236 16 1PZ -0.02167 0.02824 0.00091 0.00153 -0.00919 17 5 C 1S 0.00015 0.00365 -0.00654 0.01143 -0.02508 18 1PX 0.00300 0.00789 0.00608 0.01852 0.00792 19 1PY -0.00236 -0.00235 -0.06785 -0.00834 0.00933 20 1PZ -0.00919 -0.01410 -0.01156 0.02709 -0.02167 21 6 C 1S 0.32142 0.25011 0.02771 -0.44507 0.00145 22 1PX -0.27061 -0.06719 0.00497 0.32770 0.01031 23 1PY -0.03015 0.00456 0.93986 0.12002 -0.00177 24 1PZ 0.42637 0.32715 0.11848 -0.40256 -0.00210 25 7 H 1S 0.57199 0.36121 -0.07914 0.70722 -0.01845 26 8 H 1S -0.01845 0.02357 0.00539 0.00235 0.57199 27 9 H 1S 0.04852 -0.07740 0.00623 -0.00219 -0.01901 28 10 H 1S 0.00326 -0.00211 -0.00523 -0.00082 0.01127 29 11 H 1S 0.03140 0.02482 0.06949 -0.02961 0.00739 30 12 H 1S -0.01901 -0.00706 -0.00161 0.01909 0.04852 31 13 H 1S 0.01127 0.00552 -0.10660 -0.02344 0.00326 32 14 H 1S 0.00739 -0.00302 -0.00846 -0.00416 0.03140 6 7 8 9 10 6 1PX 0.99221 7 1PY -0.00035 1.02875 8 1PZ -0.03145 0.00485 1.04218 9 3 C 1S -0.25011 -0.02771 -0.44507 1.11355 10 1PX -0.06719 0.00497 -0.32770 -0.06140 1.05096 11 1PY 0.00456 0.93986 -0.12002 0.00226 0.00048 12 1PZ -0.32715 -0.11848 -0.40256 -0.01198 0.00687 13 4 C 1S -0.00365 0.00654 0.01143 0.23052 0.21786 14 1PX 0.00789 0.00608 -0.01852 -0.20198 -0.07640 15 1PY -0.00235 -0.06785 0.00834 0.07069 0.06081 16 1PZ 0.01410 0.01156 0.02709 0.43383 0.33311 17 5 C 1S -0.01492 -0.01845 0.01515 0.00131 -0.00625 18 1PX -0.01838 0.03393 -0.01910 0.00445 0.01656 19 1PY 0.00347 0.00057 -0.00703 -0.00617 0.00417 20 1PZ -0.02824 -0.00091 0.00153 -0.00704 0.00776 21 6 C 1S -0.00439 -0.00252 0.00692 -0.02369 -0.01690 22 1PX 0.01634 -0.00374 0.00991 0.01690 0.01015 23 1PY 0.00165 -0.00972 -0.01022 0.00666 -0.00082 24 1PZ -0.01959 0.00671 0.00875 0.00800 0.00570 25 7 H 1S -0.02357 -0.00539 0.00235 0.03724 0.02690 26 8 H 1S -0.36121 0.07914 0.70722 -0.01907 -0.01471 27 9 H 1S 0.00706 0.00161 0.01909 0.57190 -0.79843 28 10 H 1S -0.00552 0.10660 -0.02344 0.00148 -0.00263 29 11 H 1S 0.00302 0.00846 -0.00416 0.03495 0.02580 30 12 H 1S 0.07740 -0.00623 -0.00219 0.00971 0.00481 31 13 H 1S 0.00211 0.00523 -0.00082 0.00301 0.00338 32 14 H 1S -0.02482 -0.06949 -0.02961 -0.00633 -0.00497 11 12 13 14 15 11 1PY 0.99165 12 1PZ 0.00254 0.97400 13 4 C 1S -0.05186 -0.37060 1.08233 14 1PX 0.02634 0.30219 -0.01837 1.00620 15 1PY 0.13521 -0.10911 -0.01564 -0.03101 1.13056 16 1PZ -0.08860 -0.53496 -0.04216 0.03462 -0.01648 17 5 C 1S 0.00261 -0.00095 0.20061 0.41780 0.13778 18 1PX -0.01507 -0.01423 -0.41780 -0.66433 -0.24485 19 1PY 0.02060 -0.00011 -0.13778 -0.24485 -0.01411 20 1PZ 0.01376 0.01102 0.02611 0.02181 0.00362 21 6 C 1S -0.00666 0.00800 0.00131 -0.00445 0.00617 22 1PX -0.00082 -0.00570 0.00625 0.01656 0.00417 23 1PY -0.25230 0.04102 -0.00261 -0.01507 0.02060 24 1PZ -0.04102 -0.01992 -0.00095 0.01423 0.00011 25 7 H 1S 0.02244 0.04272 0.00954 0.00280 0.00227 26 8 H 1S -0.00233 -0.01105 0.04463 -0.03484 0.01201 27 9 H 1S 0.02149 -0.02392 -0.02164 0.01080 -0.00968 28 10 H 1S -0.04386 0.00432 0.49995 -0.00839 -0.82257 29 11 H 1S -0.02584 -0.04242 -0.00993 -0.00808 0.00107 30 12 H 1S 0.00454 -0.00354 0.03095 0.05876 0.01745 31 13 H 1S 0.02888 -0.00935 0.00093 -0.00129 -0.01238 32 14 H 1S 0.02966 -0.00296 0.51043 -0.41771 0.42521 16 17 18 19 20 16 1PZ 1.03795 17 5 C 1S 0.02611 1.08233 18 1PX -0.02181 0.01837 1.00620 19 1PY -0.00362 0.01564 -0.03101 1.13056 20 1PZ 0.08721 -0.04216 -0.03462 0.01648 1.03795 21 6 C 1S -0.00704 0.23052 0.20198 -0.07069 0.43383 22 1PX -0.00776 -0.21786 -0.07640 0.06081 -0.33311 23 1PY -0.01376 0.05186 0.02634 0.13521 0.08860 24 1PZ 0.01102 -0.37060 -0.30219 0.10911 -0.53496 25 7 H 1S 0.00576 0.04463 0.03484 -0.01201 0.07567 26 8 H 1S 0.07567 0.00954 -0.00280 -0.00227 0.00576 27 9 H 1S -0.02836 0.03095 -0.05876 -0.01745 0.00192 28 10 H 1S -0.18006 0.00093 0.00129 0.01238 0.00278 29 11 H 1S -0.00837 0.51043 0.41771 -0.42521 -0.59281 30 12 H 1S 0.00192 -0.02164 -0.01080 0.00968 -0.02836 31 13 H 1S 0.00278 0.49995 0.00839 0.82257 -0.18006 32 14 H 1S -0.59281 -0.00993 0.00808 -0.00107 -0.00837 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.06140 1.05096 23 1PY -0.00226 0.00048 0.99165 24 1PZ -0.01198 -0.00687 -0.00254 0.97400 25 7 H 1S -0.01907 0.01471 0.00233 -0.01105 0.85857 26 8 H 1S 0.03724 -0.02690 -0.02244 0.04272 -0.01067 27 9 H 1S 0.00971 -0.00481 -0.00454 -0.00354 -0.01297 28 10 H 1S 0.00301 -0.00338 -0.02888 -0.00935 0.00480 29 11 H 1S -0.00633 0.00497 -0.02966 -0.00296 -0.00876 30 12 H 1S 0.57190 0.79843 -0.02149 -0.02392 -0.01485 31 13 H 1S 0.00148 0.00263 0.04386 0.00432 -0.00185 32 14 H 1S 0.03495 -0.02580 0.02584 -0.04242 0.00615 26 27 28 29 30 26 8 H 1S 0.85857 27 9 H 1S -0.01485 0.86606 28 10 H 1S -0.00185 0.01376 0.85623 29 11 H 1S 0.00615 -0.01049 -0.02186 0.86505 30 12 H 1S -0.01297 0.01146 0.00133 -0.01092 0.86606 31 13 H 1S 0.00480 0.00133 0.06239 0.02229 0.01376 32 14 H 1S -0.00876 -0.01092 0.02229 0.01486 -0.01049 31 32 31 13 H 1S 0.85623 32 14 H 1S -0.02186 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.00000 0.99221 3 1PY 0.00000 0.00000 1.02875 4 1PZ 0.00000 0.00000 0.00000 1.04218 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10376 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99221 7 1PY 0.00000 1.02875 8 1PZ 0.00000 0.00000 1.04218 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05096 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99165 12 1PZ 0.00000 0.97400 13 4 C 1S 0.00000 0.00000 1.08233 14 1PX 0.00000 0.00000 0.00000 1.00620 15 1PY 0.00000 0.00000 0.00000 0.00000 1.13056 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03795 17 5 C 1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.00620 19 1PY 0.00000 0.00000 0.00000 1.13056 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03795 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.00000 1.05096 23 1PY 0.00000 0.00000 0.99165 24 1PZ 0.00000 0.00000 0.00000 0.97400 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85857 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85857 27 9 H 1S 0.00000 0.86606 28 10 H 1S 0.00000 0.00000 0.85623 29 11 H 1S 0.00000 0.00000 0.00000 0.86505 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85623 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10376 2 1PX 0.99221 3 1PY 1.02875 4 1PZ 1.04218 5 2 C 1S 1.10376 6 1PX 0.99221 7 1PY 1.02875 8 1PZ 1.04218 9 3 C 1S 1.11355 10 1PX 1.05096 11 1PY 0.99165 12 1PZ 0.97400 13 4 C 1S 1.08233 14 1PX 1.00620 15 1PY 1.13056 16 1PZ 1.03795 17 5 C 1S 1.08233 18 1PX 1.00620 19 1PY 1.13056 20 1PZ 1.03795 21 6 C 1S 1.11355 22 1PX 1.05096 23 1PY 0.99165 24 1PZ 0.97400 25 7 H 1S 0.85857 26 8 H 1S 0.85857 27 9 H 1S 0.86606 28 10 H 1S 0.85623 29 11 H 1S 0.86505 30 12 H 1S 0.86606 31 13 H 1S 0.85623 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858568 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858568 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856226 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856226 0.000000 14 H 0.000000 0.865049 Mulliken charges: 1 1 C -0.166901 2 C -0.166901 3 C -0.130151 4 C -0.257042 5 C -0.257042 6 C -0.130151 7 H 0.141432 8 H 0.141432 9 H 0.133937 10 H 0.143774 11 H 0.134951 12 H 0.133937 13 H 0.143774 14 H 0.134951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025469 2 C -0.025469 3 C 0.003786 4 C 0.021683 5 C 0.021683 6 C 0.003786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7507 Tot= 0.7507 N-N= 1.329114318328D+02 E-N=-2.262870630285D+02 KE=-1.967739884677D+01 Symmetry A KE=-1.116127874222D+01 Symmetry B KE=-8.516120104557D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075162 -1.083074 2 O -0.950926 -0.960664 3 O -0.947177 -0.948111 4 O -0.796363 -0.790602 5 O -0.758346 -0.750706 6 O -0.632461 -0.618358 7 O -0.606663 -0.625518 8 O -0.556737 -0.567545 9 O -0.531728 -0.461626 10 O -0.512118 -0.499114 11 O -0.486519 -0.475857 12 O -0.464941 -0.475964 13 O -0.429321 -0.414618 14 O -0.413635 -0.410171 15 O -0.411963 -0.412552 16 O -0.324094 -0.344220 17 V 0.021345 -0.265259 18 V 0.079946 -0.225132 19 V 0.146777 -0.177288 20 V 0.154966 -0.185523 21 V 0.170069 -0.184985 22 V 0.180734 -0.164210 23 V 0.201107 -0.229382 24 V 0.210969 -0.180836 25 V 0.212592 -0.222764 26 V 0.221183 -0.228039 27 V 0.224210 -0.209771 28 V 0.229508 -0.228379 29 V 0.232626 -0.218982 30 V 0.236217 -0.211526 31 V 0.241569 -0.159676 32 V 0.241768 -0.195346 Total kinetic energy from orbitals=-1.967739884677D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031649 0.000017908 -0.000005769 2 6 0.000031649 -0.000017908 -0.000005769 3 6 0.000031561 0.000039060 -0.000026008 4 6 -0.000083827 -0.000042582 -0.000001073 5 6 0.000083827 0.000042582 -0.000001073 6 6 -0.000031561 -0.000039060 -0.000026008 7 1 0.000009897 -0.000007598 0.000039041 8 1 -0.000009897 0.000007598 0.000039041 9 1 -0.000028729 -0.000015906 -0.000023062 10 1 0.000028527 0.000006768 0.000010083 11 1 -0.000023085 -0.000020696 0.000006788 12 1 0.000028729 0.000015906 -0.000023062 13 1 -0.000028527 -0.000006768 0.000010083 14 1 0.000023085 0.000020696 0.000006788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083827 RMS 0.000029804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039854 RMS 0.000015352 Search for a local minimum. Step number 1 out of a maximum of 81 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 --- 0.00533 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03702 0.03848 0.05423 Eigenvalues --- 0.05793 0.09486 0.09549 0.09668 0.12229 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21199 0.21999 0.27776 0.31019 0.31648 Eigenvalues --- 0.32380 0.32380 0.32885 0.32885 0.35149 Eigenvalues --- 0.35149 0.35183 0.35183 0.35487 0.53764 Eigenvalues --- 0.55629 RFO step: Lambda=-1.17376755D-07 EMin= 5.33396886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014781 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.00D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R2 2.53651 0.00004 0.00000 0.00007 0.00007 2.53658 R3 2.05433 0.00004 0.00000 0.00011 0.00011 2.05445 R4 2.53651 0.00004 0.00000 0.00007 0.00007 2.53658 R5 2.05433 0.00004 0.00000 0.00011 0.00011 2.05445 R6 2.83808 -0.00002 0.00000 -0.00008 -0.00008 2.83800 R7 2.05378 0.00003 0.00000 0.00008 0.00008 2.05386 R8 2.91112 0.00001 0.00000 0.00002 0.00002 2.91115 R9 2.10155 -0.00001 0.00000 -0.00003 -0.00003 2.10152 R10 2.09254 -0.00001 0.00000 -0.00002 -0.00002 2.09252 R11 2.83808 -0.00002 0.00000 -0.00008 -0.00008 2.83800 R12 2.09254 -0.00001 0.00000 -0.00002 -0.00002 2.09252 R13 2.10155 -0.00001 0.00000 -0.00003 -0.00003 2.10152 R14 2.05378 0.00003 0.00000 0.00008 0.00008 2.05386 A1 2.10501 -0.00001 0.00000 -0.00002 -0.00002 2.10499 A2 2.04194 -0.00001 0.00000 -0.00005 -0.00005 2.04189 A3 2.13624 0.00001 0.00000 0.00007 0.00007 2.13631 A4 2.10501 -0.00001 0.00000 -0.00002 -0.00002 2.10499 A5 2.04194 -0.00001 0.00000 -0.00005 -0.00005 2.04189 A6 2.13624 0.00001 0.00000 0.00007 0.00007 2.13631 A7 2.12770 0.00000 0.00000 -0.00001 -0.00001 2.12769 A8 2.13605 0.00002 0.00000 0.00015 0.00015 2.13620 A9 2.01901 -0.00003 0.00000 -0.00016 -0.00016 2.01885 A10 1.97873 0.00000 0.00000 -0.00005 -0.00005 1.97869 A11 1.88441 0.00001 0.00000 0.00013 0.00013 1.88454 A12 1.92567 0.00001 0.00000 0.00005 0.00005 1.92572 A13 1.91248 -0.00002 0.00000 -0.00016 -0.00016 1.91232 A14 1.90992 -0.00002 0.00000 -0.00020 -0.00020 1.90972 A15 1.84789 0.00002 0.00000 0.00025 0.00025 1.84814 A16 1.97873 0.00000 0.00000 -0.00005 -0.00005 1.97869 A17 1.90992 -0.00002 0.00000 -0.00020 -0.00020 1.90972 A18 1.91248 -0.00002 0.00000 -0.00016 -0.00016 1.91232 A19 1.92567 0.00001 0.00000 0.00005 0.00005 1.92572 A20 1.88441 0.00001 0.00000 0.00013 0.00013 1.88454 A21 1.84789 0.00002 0.00000 0.00025 0.00025 1.84814 A22 2.12770 0.00000 0.00000 -0.00001 -0.00001 2.12769 A23 2.13605 0.00002 0.00000 0.00015 0.00015 2.13620 A24 2.01901 -0.00003 0.00000 -0.00016 -0.00016 2.01885 D1 0.18596 0.00000 0.00000 -0.00018 -0.00018 0.18578 D2 -2.95333 0.00000 0.00000 -0.00009 -0.00009 -2.95342 D3 -2.95333 0.00000 0.00000 -0.00009 -0.00009 -2.95342 D4 0.19057 0.00000 0.00000 -0.00001 -0.00001 0.19056 D5 0.02713 0.00000 0.00000 0.00023 0.00023 0.02736 D6 3.13587 0.00000 0.00000 -0.00031 -0.00031 3.13557 D7 -3.11690 0.00000 0.00000 0.00014 0.00014 -3.11676 D8 -0.00815 -0.00001 0.00000 -0.00040 -0.00040 -0.00855 D9 0.02713 0.00000 0.00000 0.00023 0.00023 0.02736 D10 3.13587 0.00000 0.00000 -0.00031 -0.00031 3.13557 D11 -3.11690 0.00000 0.00000 0.00014 0.00014 -3.11676 D12 -0.00815 -0.00001 0.00000 -0.00040 -0.00040 -0.00855 D13 -0.40821 0.00000 0.00000 -0.00031 -0.00031 -0.40852 D14 1.71402 -0.00002 0.00000 -0.00045 -0.00045 1.71357 D15 -2.55733 0.00001 0.00000 -0.00005 -0.00005 -2.55739 D16 2.76416 0.00000 0.00000 0.00018 0.00018 2.76435 D17 -1.39680 -0.00001 0.00000 0.00005 0.00005 -1.39675 D18 0.61504 0.00002 0.00000 0.00044 0.00044 0.61548 D19 0.56922 0.00001 0.00000 0.00033 0.00033 0.56955 D20 2.72699 0.00000 0.00000 0.00022 0.00022 2.72720 D21 -1.53722 0.00000 0.00000 0.00031 0.00031 -1.53690 D22 -1.53722 0.00000 0.00000 0.00031 0.00031 -1.53690 D23 0.62055 0.00000 0.00000 0.00019 0.00019 0.62074 D24 2.63953 0.00000 0.00000 0.00029 0.00029 2.63982 D25 2.72699 0.00000 0.00000 0.00022 0.00022 2.72720 D26 -1.39843 0.00000 0.00000 0.00010 0.00010 -1.39834 D27 0.62055 0.00000 0.00000 0.00019 0.00019 0.62074 D28 -0.40821 0.00000 0.00000 -0.00031 -0.00031 -0.40852 D29 2.76416 0.00000 0.00000 0.00018 0.00018 2.76435 D30 -2.55733 0.00001 0.00000 -0.00005 -0.00005 -2.55739 D31 0.61504 0.00002 0.00000 0.00044 0.00044 0.61548 D32 1.71402 -0.00002 0.00000 -0.00045 -0.00045 1.71357 D33 -1.39680 -0.00001 0.00000 0.00005 0.00005 -1.39675 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.868894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5405 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6081 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9943 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3974 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6081 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3974 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9082 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3867 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6806 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3731 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9687 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3325 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5769 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4302 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8765 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3731 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4302 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5769 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3325 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9687 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8765 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9082 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3867 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6546 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2132 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2132 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.919 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5545 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6724 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.585 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.4671 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5545 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6724 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.585 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4671 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.3887 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.2059 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5245 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3748 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0306 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.239 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6138 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2448 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0761 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.0761 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.5548 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.234 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2448 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1243 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.5548 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.3887 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3748 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5245 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.239 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.2059 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464707 0.000000 3 C 2.439075 1.342262 0.000000 4 C 2.882093 2.487614 1.501845 0.000000 5 C 2.487614 2.882093 2.542511 1.540501 0.000000 6 C 1.342262 2.439075 2.839683 2.542511 1.501845 7 H 1.087107 2.184642 3.383696 3.955473 3.492585 8 H 2.184642 1.087107 2.132392 3.492585 3.955473 9 H 3.446034 2.132036 1.086814 2.202581 3.494420 10 H 3.377125 3.047352 2.126684 1.112091 2.181276 11 H 3.330127 3.859966 3.449592 2.175828 1.107323 12 H 2.132036 3.446034 3.924320 3.494420 2.202581 13 H 3.047352 3.377125 3.032528 2.181276 1.112091 14 H 3.859966 3.330127 2.153462 1.107323 2.175828 6 7 8 9 10 6 C 0.000000 7 H 2.132392 0.000000 8 H 3.383696 2.458508 0.000000 9 H 3.924320 4.302301 2.506864 0.000000 10 H 3.032528 4.364296 3.999675 2.661394 0.000000 11 H 2.153462 4.240084 4.943954 4.340428 2.369223 12 H 1.086814 2.506864 4.302301 5.009463 3.865742 13 H 2.126684 3.999675 4.364296 3.865742 3.057009 14 H 3.449592 4.943954 4.240084 2.436056 1.771064 11 12 13 14 11 H 0.000000 12 H 2.436056 0.000000 13 H 1.771064 2.661394 0.000000 14 H 2.644359 4.340428 2.369223 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833719 5.0087326 2.6462440 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C6H8|YTL14|02-Mar-2017|0| |# opt freq rpm6 scrf=check guess=tcheck geom=connectivity pop=full gf print||Title Card Required||0,1|C,0.731908,-0.025544,1.271242|C,-0.731 908,0.025544,1.271242|C,-1.418664,-0.057812,0.120987|C,-0.731908,-0.23 9992,-1.202159|C,0.731908,0.239992,-1.202159|C,1.418664,0.057812,0.120 987|H,1.221834,-0.13486,2.235516|H,-1.221834,0.13486,2.235516|H,-2.504 572,-0.028276,0.087881|H,-0.769751,-1.320534,-1.462436|H,1.291344,-0.2 83882,-2.001378|H,2.504572,0.028276,0.087881|H,0.769751,1.320534,-1.46 2436|H,-1.291344,0.283882,-2.001378||Version=EM64W-G09RevD.01|State=1- A|HF=0.0310462|RMSD=0.000e+000|RMSF=2.980e-005|Dipole=0.,0.,-0.2953589 |PG=C02 [X(C6H8)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:51:26 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=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_cyclohexadiene_opt_and_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.731908,-0.025544,1.271242 C,0,-0.731908,0.025544,1.271242 C,0,-1.418664,-0.057812,0.120987 C,0,-0.731908,-0.239992,-1.202159 C,0,0.731908,0.239992,-1.202159 C,0,1.418664,0.057812,0.120987 H,0,1.221834,-0.13486,2.235516 H,0,-1.221834,0.13486,2.235516 H,0,-2.504572,-0.028276,0.087881 H,0,-0.769751,-1.320534,-1.462436 H,0,1.291344,-0.283882,-2.001378 H,0,2.504572,0.028276,0.087881 H,0,0.769751,1.320534,-1.462436 H,0,-1.291344,0.283882,-2.001378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5018 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1073 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6081 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9943 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.3974 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6081 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9943 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.3974 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9082 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.3867 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6806 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3731 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.9687 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.3325 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5769 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.4302 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8765 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3731 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4302 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5769 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.3325 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.9687 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8765 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9082 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.3867 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.6546 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.2132 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.2132 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 10.919 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5545 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6724 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.585 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.4671 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5545 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.6724 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.585 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.4671 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -23.3887 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 98.2059 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -146.5245 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 158.3748 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -80.0306 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 35.239 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.6138 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 156.2448 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -88.0761 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -88.0761 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 35.5548 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 151.234 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 156.2448 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -80.1243 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 35.5548 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -23.3887 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 158.3748 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -146.5245 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 35.239 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 98.2059 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -80.0306 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464707 0.000000 3 C 2.439075 1.342262 0.000000 4 C 2.882093 2.487614 1.501845 0.000000 5 C 2.487614 2.882093 2.542511 1.540501 0.000000 6 C 1.342262 2.439075 2.839683 2.542511 1.501845 7 H 1.087107 2.184642 3.383696 3.955473 3.492585 8 H 2.184642 1.087107 2.132392 3.492585 3.955473 9 H 3.446034 2.132036 1.086814 2.202581 3.494420 10 H 3.377125 3.047352 2.126684 1.112091 2.181276 11 H 3.330127 3.859966 3.449592 2.175828 1.107323 12 H 2.132036 3.446034 3.924320 3.494420 2.202581 13 H 3.047352 3.377125 3.032528 2.181276 1.112091 14 H 3.859966 3.330127 2.153462 1.107323 2.175828 6 7 8 9 10 6 C 0.000000 7 H 2.132392 0.000000 8 H 3.383696 2.458508 0.000000 9 H 3.924320 4.302301 2.506864 0.000000 10 H 3.032528 4.364296 3.999675 2.661394 0.000000 11 H 2.153462 4.240084 4.943954 4.340428 2.369223 12 H 1.086814 2.506864 4.302301 5.009463 3.865742 13 H 2.126684 3.999675 4.364296 3.865742 3.057009 14 H 3.449592 4.943954 4.240084 2.436056 1.771064 11 12 13 14 11 H 0.000000 12 H 2.436056 0.000000 13 H 1.771064 2.661394 0.000000 14 H 2.644359 4.340428 2.369223 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833719 5.0087326 2.6462440 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.383105674468 -0.048271164338 2.402298970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.383105674468 0.048271164338 2.402298970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.680886434584 -0.109248847194 0.228632037949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.383105674468 -0.453519154083 -2.271751535874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.383105674468 0.453519154083 -2.271751535874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.680886434584 0.109248847194 0.228632037949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.308931639848 -0.254848466281 4.224512747994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.308931639848 0.254848466281 4.224512747994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.732955160094 -0.053433896133 0.166070764594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.454618580515 -2.495447609164 -2.763603784563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 2.440286503345 -0.536459234056 -3.782056566072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.732955160094 0.053433896133 0.166070764594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.454618580515 2.495447609164 -2.763603784563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.440286503345 0.536459234056 -3.782056566072 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 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114318328 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\ytl14_exercise2_cyclohexadiene_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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) = 0.310462333334E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=2.98D-01 Max=3.16D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=4.16D-02 Max=2.10D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=8.14D-03 Max=4.90D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=1.03D-03 Max=6.80D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=8.44D-05 Max=4.05D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=1.34D-05 Max=6.08D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=1.68D-06 Max=6.34D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 14 RMS=2.16D-07 Max=1.13D-06 NDo= 24 LinEq1: Iter= 8 NonCon= 2 RMS=2.65D-08 Max=1.11D-07 NDo= 24 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.18D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 Alpha occ. eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14678 0.15497 0.17007 Alpha virt. eigenvalues -- 0.18073 0.20111 0.21097 0.21259 0.22118 Alpha virt. eigenvalues -- 0.22421 0.22951 0.23263 0.23622 0.24157 Alpha virt. eigenvalues -- 0.24177 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95093 -0.94718 -0.79636 -0.75835 1 1 C 1S 0.34937 0.41089 -0.26874 0.28002 -0.21039 2 1PX -0.04551 -0.07161 -0.18236 0.17682 0.24214 3 1PY 0.00928 0.00274 -0.01128 -0.01660 0.00808 4 1PZ -0.12157 0.01926 0.11018 0.00449 -0.23640 5 2 C 1S 0.34937 0.41089 0.26874 -0.28002 -0.21039 6 1PX 0.04551 0.07161 -0.18236 0.17682 -0.24214 7 1PY -0.00928 -0.00274 -0.01128 -0.01660 -0.00808 8 1PZ -0.12157 0.01926 -0.11018 -0.00449 -0.23640 9 3 C 1S 0.36472 0.07070 0.47015 -0.02806 0.36306 10 1PX 0.12175 0.02795 0.00439 -0.00840 -0.14879 11 1PY -0.00225 0.01804 -0.00691 -0.05068 -0.00038 12 1PZ 0.00570 0.23048 0.03380 -0.31089 -0.01525 13 4 C 1S 0.37217 -0.39238 0.22978 0.36237 -0.14255 14 1PX 0.05230 -0.07129 -0.13996 -0.18582 -0.16069 15 1PY 0.02783 -0.01991 -0.01041 -0.07029 -0.00692 16 1PZ 0.08400 0.07807 0.08284 -0.03391 0.18516 17 5 C 1S 0.37217 -0.39238 -0.22978 -0.36237 -0.14255 18 1PX -0.05230 0.07129 -0.13996 -0.18582 0.16069 19 1PY -0.02783 0.01991 -0.01041 -0.07029 0.00692 20 1PZ 0.08400 0.07807 -0.08284 0.03391 0.18516 21 6 C 1S 0.36472 0.07070 -0.47015 0.02806 0.36306 22 1PX -0.12175 -0.02795 0.00439 -0.00840 0.14879 23 1PY 0.00225 -0.01804 -0.00691 -0.05068 0.00038 24 1PZ 0.00570 0.23048 -0.03380 0.31089 -0.01525 25 7 H 1S 0.10397 0.18168 -0.11469 0.17472 -0.15800 26 8 H 1S 0.10397 0.18168 0.11469 -0.17472 -0.15800 27 9 H 1S 0.11486 0.01533 0.21443 -0.00149 0.25551 28 10 H 1S 0.14652 -0.17433 0.10006 0.20736 -0.08262 29 11 H 1S 0.13627 -0.19304 -0.10724 -0.21094 -0.09705 30 12 H 1S 0.11486 0.01533 -0.21443 0.00149 0.25551 31 13 H 1S 0.14652 -0.17433 -0.10006 -0.20736 -0.08262 32 14 H 1S 0.13627 -0.19304 0.10724 0.21094 -0.09705 6 7 8 9 10 O O O O O Eigenvalues -- -0.63246 -0.60666 -0.55674 -0.53173 -0.51212 1 1 C 1S -0.04091 0.20927 -0.11552 -0.00198 -0.03968 2 1PX -0.19058 0.10156 -0.05062 0.33308 0.02013 3 1PY 0.02101 0.03338 0.15136 -0.01668 -0.04384 4 1PZ -0.32151 0.14094 -0.16124 -0.22056 0.29782 5 2 C 1S -0.04091 -0.20927 0.11552 -0.00198 0.03968 6 1PX 0.19058 0.10156 -0.05062 -0.33308 0.02013 7 1PY -0.02101 0.03338 0.15136 0.01668 -0.04384 8 1PZ -0.32151 -0.14094 0.16124 -0.22056 -0.29782 9 3 C 1S -0.03057 0.20402 -0.12596 -0.02748 0.06120 10 1PX 0.34855 -0.18541 0.05776 0.03773 0.46724 11 1PY -0.00478 0.08909 0.17005 0.08290 0.00248 12 1PZ -0.01832 -0.12279 -0.03429 0.40124 0.02330 13 4 C 1S -0.01648 -0.15888 0.09251 0.00270 0.04648 14 1PX 0.14337 -0.03750 -0.15876 0.27734 -0.02675 15 1PY 0.02351 0.30797 0.37887 0.07304 0.11545 16 1PZ 0.23738 0.13191 -0.17383 -0.28006 0.16777 17 5 C 1S -0.01648 0.15888 -0.09251 0.00270 -0.04648 18 1PX -0.14337 -0.03750 -0.15876 -0.27734 -0.02675 19 1PY -0.02351 0.30797 0.37887 -0.07304 0.11545 20 1PZ 0.23738 -0.13191 0.17383 -0.28006 -0.16777 21 6 C 1S -0.03057 -0.20402 0.12596 -0.02748 -0.06120 22 1PX -0.34855 -0.18541 0.05776 -0.03773 0.46724 23 1PY 0.00478 0.08909 0.17005 -0.08290 0.00248 24 1PZ -0.01832 0.12279 0.03429 0.40124 -0.02330 25 7 H 1S -0.26171 0.21557 -0.18703 -0.03741 0.18066 26 8 H 1S -0.26171 -0.21557 0.18703 -0.03741 -0.18066 27 9 H 1S -0.24140 0.23265 -0.10323 -0.05354 -0.31623 28 10 H 1S -0.06598 -0.29253 -0.17941 -0.00794 -0.08672 29 11 H 1S -0.16299 0.02876 -0.31708 0.07118 0.01687 30 12 H 1S -0.24140 -0.23265 0.10323 -0.05354 0.31623 31 13 H 1S -0.06598 0.29253 0.17941 -0.00794 0.08672 32 14 H 1S -0.16299 -0.02876 0.31708 0.07118 -0.01687 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46494 -0.42932 -0.41363 -0.41196 1 1 C 1S -0.06573 0.00492 -0.03303 0.01170 0.01105 2 1PX 0.27557 -0.13737 0.01280 -0.33065 0.02559 3 1PY -0.03003 -0.09913 0.02269 0.03677 0.54470 4 1PZ 0.23787 0.00995 -0.29558 -0.02733 0.07482 5 2 C 1S -0.06573 0.00492 0.03303 0.01170 -0.01105 6 1PX -0.27557 0.13737 0.01280 0.33065 0.02559 7 1PY 0.03003 0.09913 0.02269 -0.03677 0.54470 8 1PZ 0.23787 0.00995 0.29558 -0.02733 -0.07482 9 3 C 1S 0.01145 0.02641 0.02618 -0.00306 0.02366 10 1PX 0.03091 -0.05650 0.09107 -0.30883 0.02953 11 1PY 0.00443 0.21746 -0.06623 -0.02622 0.37547 12 1PZ -0.09287 -0.09886 -0.36450 0.05662 -0.03212 13 4 C 1S 0.08634 0.00593 0.01228 -0.00235 0.01453 14 1PX 0.36318 0.05483 -0.03102 0.38840 0.05535 15 1PY 0.07311 0.48814 0.01500 -0.08274 -0.14872 16 1PZ 0.30843 -0.02571 0.38985 -0.05545 0.04389 17 5 C 1S 0.08634 0.00593 -0.01228 -0.00235 -0.01453 18 1PX -0.36318 -0.05483 -0.03102 -0.38840 0.05535 19 1PY -0.07311 -0.48814 0.01500 0.08274 -0.14872 20 1PZ 0.30843 -0.02571 -0.38985 -0.05545 -0.04389 21 6 C 1S 0.01145 0.02641 -0.02618 -0.00306 -0.02366 22 1PX -0.03091 0.05650 0.09107 0.30883 0.02953 23 1PY -0.00443 -0.21746 -0.06623 0.02622 0.37547 24 1PZ -0.09287 -0.09886 0.36450 0.05662 0.03212 25 7 H 1S 0.22437 -0.03021 -0.24244 -0.14809 0.02755 26 8 H 1S 0.22437 -0.03021 0.24244 -0.14809 -0.02755 27 9 H 1S -0.01807 0.07126 -0.05368 0.27224 -0.00080 28 10 H 1S -0.07182 -0.36227 -0.07756 0.06754 0.11895 29 11 H 1S -0.23847 0.17612 0.20890 -0.16666 0.10613 30 12 H 1S -0.01807 0.07126 0.05368 0.27224 0.00080 31 13 H 1S -0.07182 -0.36227 0.07756 0.06754 -0.11895 32 14 H 1S -0.23847 0.17612 -0.20890 -0.16666 -0.10613 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14678 0.15497 1 1 C 1S 0.00152 -0.00103 -0.00033 -0.04309 0.01226 2 1PX -0.01580 -0.01321 0.01812 0.20447 -0.01718 3 1PY -0.42173 -0.41699 0.55142 0.01125 -0.02151 4 1PZ -0.03034 -0.04209 0.05691 -0.01188 0.11572 5 2 C 1S 0.00152 0.00103 -0.00033 0.04309 0.01226 6 1PX 0.01580 -0.01321 -0.01812 0.20447 0.01718 7 1PY 0.42173 -0.41699 -0.55142 0.01125 0.02151 8 1PZ -0.03034 0.04209 0.05691 0.01188 0.11572 9 3 C 1S -0.01020 -0.00181 0.00820 0.08869 -0.18861 10 1PX 0.00520 0.01549 0.01692 0.16966 -0.15825 11 1PY 0.50573 0.55238 0.42759 -0.05787 0.03659 12 1PZ -0.04692 -0.06777 -0.02716 -0.11934 0.39927 13 4 C 1S -0.01282 0.02398 -0.00911 0.11212 0.13866 14 1PX -0.02761 0.04942 -0.01972 0.56677 -0.13104 15 1PY -0.16908 -0.00942 -0.00449 0.11949 0.06886 16 1PZ 0.01437 0.00089 0.00357 -0.12509 0.41393 17 5 C 1S -0.01282 -0.02398 -0.00911 -0.11212 0.13866 18 1PX 0.02761 0.04942 0.01972 0.56677 0.13104 19 1PY 0.16908 -0.00942 0.00449 0.11949 -0.06886 20 1PZ 0.01437 -0.00089 0.00357 0.12509 0.41393 21 6 C 1S -0.01020 0.00181 0.00820 -0.08869 -0.18861 22 1PX -0.00520 0.01549 -0.01692 0.16966 0.15825 23 1PY -0.50573 0.55238 -0.42759 -0.05787 -0.03659 24 1PZ -0.04692 0.06777 -0.02716 0.11934 0.39927 25 7 H 1S 0.01081 -0.01361 -0.01827 -0.07496 -0.16268 26 8 H 1S 0.01081 0.01361 -0.01827 0.07496 -0.16268 27 9 H 1S 0.00315 0.00769 -0.00699 0.15725 0.00702 28 10 H 1S 0.15998 0.08548 0.07690 0.01976 0.06997 29 11 H 1S -0.08618 0.05963 -0.04043 -0.08585 0.14295 30 12 H 1S 0.00315 -0.00769 -0.00699 -0.15725 0.00702 31 13 H 1S 0.15998 -0.08548 0.07690 -0.01976 0.06997 32 14 H 1S -0.08618 -0.05963 -0.04043 0.08585 0.14295 21 22 23 24 25 V V V V V Eigenvalues -- 0.17007 0.18073 0.20111 0.21097 0.21259 1 1 C 1S -0.18611 -0.15563 -0.06279 -0.16964 -0.04893 2 1PX 0.35625 0.42531 0.02464 -0.10068 -0.00890 3 1PY -0.02767 -0.00477 0.01592 -0.02270 0.05714 4 1PZ 0.05144 -0.11385 0.06026 0.31879 -0.29557 5 2 C 1S 0.18611 0.15563 0.06279 -0.16964 -0.04893 6 1PX 0.35625 0.42531 0.02464 0.10068 0.00890 7 1PY -0.02767 -0.00477 0.01592 0.02270 -0.05714 8 1PZ -0.05144 0.11385 -0.06026 0.31879 -0.29557 9 3 C 1S 0.10624 -0.13957 0.01520 0.23334 -0.28317 10 1PX 0.14770 0.02478 -0.01454 0.29998 0.07238 11 1PY 0.00897 0.02712 -0.07306 0.02622 0.02494 12 1PZ -0.18762 0.33433 -0.09108 0.13777 -0.07108 13 4 C 1S -0.25655 0.10138 -0.04427 -0.14689 -0.05367 14 1PX -0.22740 -0.10951 -0.10662 0.14142 0.07241 15 1PY -0.22443 0.10374 0.37581 -0.21061 -0.18349 16 1PZ -0.26877 0.26746 -0.21430 0.00444 0.16322 17 5 C 1S 0.25655 -0.10138 0.04427 -0.14689 -0.05367 18 1PX -0.22740 -0.10951 -0.10662 -0.14142 -0.07241 19 1PY -0.22443 0.10374 0.37581 0.21061 0.18349 20 1PZ 0.26877 -0.26746 0.21430 0.00444 0.16322 21 6 C 1S -0.10624 0.13957 -0.01520 0.23334 -0.28317 22 1PX 0.14770 0.02478 -0.01454 -0.29998 -0.07238 23 1PY 0.00897 0.02712 -0.07306 -0.02622 -0.02494 24 1PZ 0.18762 -0.33433 0.09108 0.13777 -0.07108 25 7 H 1S -0.08288 0.04910 -0.01345 -0.10482 0.29921 26 8 H 1S 0.08288 -0.04910 0.01345 -0.10482 0.29921 27 9 H 1S 0.06662 0.17833 -0.02599 0.10768 0.27555 28 10 H 1S -0.12328 0.10256 0.37284 -0.10203 -0.10957 29 11 H 1S -0.00351 -0.00053 0.37031 0.27549 0.26442 30 12 H 1S -0.06662 -0.17833 0.02599 0.10768 0.27555 31 13 H 1S 0.12328 -0.10256 -0.37284 -0.10203 -0.10957 32 14 H 1S 0.00351 0.00053 -0.37031 0.27549 0.26442 26 27 28 29 30 V V V V V Eigenvalues -- 0.22118 0.22421 0.22951 0.23263 0.23622 1 1 C 1S 0.37804 -0.15458 0.11184 0.27867 -0.00620 2 1PX 0.13433 -0.08420 0.10681 -0.07809 0.15235 3 1PY -0.00040 -0.02017 -0.01081 -0.00686 0.00400 4 1PZ -0.07977 0.01379 0.09907 0.12227 -0.15800 5 2 C 1S -0.37804 -0.15458 0.11184 -0.27867 0.00620 6 1PX 0.13433 0.08420 -0.10681 -0.07809 0.15235 7 1PY -0.00040 0.02017 0.01081 -0.00686 0.00400 8 1PZ 0.07977 0.01379 0.09907 -0.12227 0.15800 9 3 C 1S 0.30303 -0.04378 -0.20075 -0.13991 0.21834 10 1PX 0.04635 0.25242 0.23526 0.25080 -0.16149 11 1PY 0.01569 -0.04781 0.00464 0.00264 0.01668 12 1PZ 0.20345 0.09264 0.01874 0.11704 0.13142 13 4 C 1S -0.18567 -0.14353 0.24036 0.19640 0.32615 14 1PX -0.01488 -0.05356 -0.14044 -0.11296 0.02211 15 1PY 0.03809 0.35052 -0.06801 -0.02987 -0.04226 16 1PZ 0.03063 -0.02014 -0.12243 -0.10615 -0.17949 17 5 C 1S 0.18567 -0.14353 0.24036 -0.19640 -0.32615 18 1PX -0.01488 0.05356 0.14044 -0.11296 0.02211 19 1PY 0.03809 -0.35052 0.06801 -0.02987 -0.04226 20 1PZ -0.03063 -0.02014 -0.12243 0.10615 0.17949 21 6 C 1S -0.30303 -0.04378 -0.20075 0.13991 -0.21834 22 1PX 0.04635 -0.25242 -0.23526 0.25080 -0.16149 23 1PY 0.01569 0.04781 -0.00464 0.00264 0.01668 24 1PZ -0.20345 0.09264 0.01874 -0.11704 -0.13142 25 7 H 1S -0.28624 0.13069 -0.20156 -0.26065 0.06311 26 8 H 1S 0.28624 0.13069 -0.20156 0.26065 -0.06311 27 9 H 1S -0.18373 0.25539 0.34782 0.30914 -0.26634 28 10 H 1S 0.16696 0.38824 -0.22283 -0.17044 -0.26673 29 11 H 1S -0.12813 -0.11018 -0.24852 0.22142 0.27118 30 12 H 1S 0.18373 0.25539 0.34782 -0.30914 0.26634 31 13 H 1S -0.16696 0.38824 -0.22283 0.17044 0.26673 32 14 H 1S 0.12813 -0.11018 -0.24852 -0.22142 -0.27118 31 32 V V Eigenvalues -- 0.24157 0.24177 1 1 C 1S -0.06455 -0.30158 2 1PX 0.15373 -0.23061 3 1PY -0.03650 0.01867 4 1PZ 0.43918 -0.05456 5 2 C 1S 0.06455 -0.30158 6 1PX 0.15373 0.23061 7 1PY -0.03650 -0.01867 8 1PZ -0.43918 -0.05456 9 3 C 1S -0.13323 0.12266 10 1PX -0.30320 -0.01329 11 1PY 0.00135 0.03491 12 1PZ -0.07106 0.26146 13 4 C 1S 0.09455 0.23901 14 1PX 0.04823 -0.13028 15 1PY 0.00471 -0.05963 16 1PZ 0.11201 -0.07282 17 5 C 1S -0.09455 0.23901 18 1PX 0.04823 0.13028 19 1PY 0.00471 0.05963 20 1PZ -0.11201 -0.07282 21 6 C 1S 0.13323 0.12266 22 1PX -0.30320 0.01329 23 1PY 0.00135 -0.03491 24 1PZ 0.07106 0.26146 25 7 H 1S -0.33701 0.32096 26 8 H 1S 0.33701 0.32096 27 9 H 1S -0.15616 -0.08244 28 10 H 1S -0.03247 -0.19166 29 11 H 1S -0.02001 -0.19554 30 12 H 1S 0.15616 -0.08244 31 13 H 1S 0.03247 -0.19166 32 14 H 1S 0.02001 -0.19554 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.02575 0.99221 3 1PY -0.00399 -0.00035 1.02875 4 1PZ 0.06271 0.03145 -0.00485 1.04218 5 2 C 1S 0.26151 -0.47299 0.01644 -0.01144 1.10376 6 1PX 0.47299 -0.67771 0.03316 -0.00223 -0.02575 7 1PY -0.01644 0.03316 0.26548 0.00475 0.00399 8 1PZ -0.01144 0.00223 -0.00475 0.08343 0.06271 9 3 C 1S 0.00145 0.00439 0.00252 0.00692 0.32142 10 1PX -0.01031 0.01634 -0.00374 -0.00991 0.27061 11 1PY 0.00177 0.00165 -0.00972 0.01022 0.03015 12 1PZ -0.00210 0.01959 -0.00671 0.00875 0.42637 13 4 C 1S -0.02508 0.01492 0.01845 0.01515 0.00015 14 1PX -0.00792 -0.01838 0.03393 0.01910 -0.00300 15 1PY -0.00933 0.00347 0.00057 0.00703 0.00236 16 1PZ -0.02167 0.02824 0.00091 0.00153 -0.00919 17 5 C 1S 0.00015 0.00365 -0.00654 0.01143 -0.02508 18 1PX 0.00300 0.00789 0.00608 0.01852 0.00792 19 1PY -0.00236 -0.00235 -0.06785 -0.00834 0.00933 20 1PZ -0.00919 -0.01410 -0.01156 0.02709 -0.02167 21 6 C 1S 0.32142 0.25011 0.02771 -0.44507 0.00145 22 1PX -0.27061 -0.06719 0.00497 0.32770 0.01031 23 1PY -0.03015 0.00456 0.93986 0.12002 -0.00177 24 1PZ 0.42637 0.32715 0.11848 -0.40256 -0.00210 25 7 H 1S 0.57199 0.36121 -0.07914 0.70722 -0.01845 26 8 H 1S -0.01845 0.02357 0.00539 0.00235 0.57199 27 9 H 1S 0.04852 -0.07740 0.00623 -0.00219 -0.01901 28 10 H 1S 0.00326 -0.00211 -0.00523 -0.00082 0.01127 29 11 H 1S 0.03140 0.02482 0.06949 -0.02961 0.00739 30 12 H 1S 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0.00875 0.00800 0.00570 25 7 H 1S -0.02357 -0.00539 0.00235 0.03724 0.02690 26 8 H 1S -0.36121 0.07914 0.70722 -0.01907 -0.01471 27 9 H 1S 0.00706 0.00161 0.01909 0.57190 -0.79843 28 10 H 1S -0.00552 0.10660 -0.02344 0.00148 -0.00263 29 11 H 1S 0.00302 0.00846 -0.00416 0.03495 0.02580 30 12 H 1S 0.07740 -0.00623 -0.00219 0.00971 0.00481 31 13 H 1S 0.00211 0.00523 -0.00082 0.00301 0.00338 32 14 H 1S -0.02482 -0.06949 -0.02961 -0.00633 -0.00497 11 12 13 14 15 11 1PY 0.99165 12 1PZ 0.00254 0.97400 13 4 C 1S -0.05186 -0.37060 1.08233 14 1PX 0.02634 0.30219 -0.01837 1.00620 15 1PY 0.13521 -0.10911 -0.01564 -0.03101 1.13056 16 1PZ -0.08860 -0.53496 -0.04216 0.03462 -0.01648 17 5 C 1S 0.00261 -0.00095 0.20061 0.41780 0.13778 18 1PX -0.01507 -0.01423 -0.41780 -0.66433 -0.24485 19 1PY 0.02060 -0.00011 -0.13778 -0.24485 -0.01411 20 1PZ 0.01376 0.01102 0.02611 0.02181 0.00362 21 6 C 1S -0.00666 0.00800 0.00131 -0.00445 0.00617 22 1PX -0.00082 -0.00570 0.00625 0.01656 0.00417 23 1PY -0.25230 0.04102 -0.00261 -0.01507 0.02060 24 1PZ -0.04102 -0.01992 -0.00095 0.01423 0.00011 25 7 H 1S 0.02244 0.04272 0.00954 0.00280 0.00227 26 8 H 1S -0.00233 -0.01105 0.04463 -0.03484 0.01201 27 9 H 1S 0.02149 -0.02392 -0.02164 0.01080 -0.00968 28 10 H 1S -0.04386 0.00432 0.49995 -0.00839 -0.82257 29 11 H 1S -0.02584 -0.04242 -0.00993 -0.00808 0.00107 30 12 H 1S 0.00454 -0.00354 0.03095 0.05876 0.01745 31 13 H 1S 0.02888 -0.00935 0.00093 -0.00129 -0.01238 32 14 H 1S 0.02966 -0.00296 0.51043 -0.41771 0.42521 16 17 18 19 20 16 1PZ 1.03795 17 5 C 1S 0.02611 1.08233 18 1PX -0.02181 0.01837 1.00620 19 1PY -0.00362 0.01564 -0.03101 1.13056 20 1PZ 0.08721 -0.04216 -0.03462 0.01648 1.03795 21 6 C 1S -0.00704 0.23052 0.20198 -0.07069 0.43383 22 1PX -0.00776 -0.21786 -0.07640 0.06081 -0.33311 23 1PY -0.01376 0.05186 0.02634 0.13521 0.08860 24 1PZ 0.01102 -0.37060 -0.30219 0.10911 -0.53496 25 7 H 1S 0.00576 0.04463 0.03484 -0.01201 0.07567 26 8 H 1S 0.07567 0.00954 -0.00280 -0.00227 0.00576 27 9 H 1S -0.02836 0.03095 -0.05876 -0.01745 0.00192 28 10 H 1S -0.18006 0.00093 0.00129 0.01238 0.00278 29 11 H 1S -0.00837 0.51043 0.41771 -0.42521 -0.59281 30 12 H 1S 0.00192 -0.02164 -0.01080 0.00968 -0.02836 31 13 H 1S 0.00278 0.49995 0.00839 0.82257 -0.18006 32 14 H 1S -0.59281 -0.00993 0.00808 -0.00107 -0.00837 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.06140 1.05096 23 1PY -0.00226 0.00048 0.99165 24 1PZ -0.01198 -0.00687 -0.00254 0.97400 25 7 H 1S -0.01907 0.01471 0.00233 -0.01105 0.85857 26 8 H 1S 0.03724 -0.02690 -0.02244 0.04272 -0.01067 27 9 H 1S 0.00971 -0.00481 -0.00454 -0.00354 -0.01297 28 10 H 1S 0.00301 -0.00338 -0.02888 -0.00935 0.00480 29 11 H 1S -0.00633 0.00497 -0.02966 -0.00296 -0.00876 30 12 H 1S 0.57190 0.79843 -0.02149 -0.02392 -0.01485 31 13 H 1S 0.00148 0.00263 0.04386 0.00432 -0.00185 32 14 H 1S 0.03495 -0.02580 0.02584 -0.04242 0.00615 26 27 28 29 30 26 8 H 1S 0.85857 27 9 H 1S -0.01485 0.86606 28 10 H 1S -0.00185 0.01376 0.85623 29 11 H 1S 0.00615 -0.01049 -0.02186 0.86505 30 12 H 1S -0.01297 0.01146 0.00133 -0.01092 0.86606 31 13 H 1S 0.00480 0.00133 0.06239 0.02229 0.01376 32 14 H 1S -0.00876 -0.01092 0.02229 0.01486 -0.01049 31 32 31 13 H 1S 0.85623 32 14 H 1S -0.02186 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10376 2 1PX 0.00000 0.99221 3 1PY 0.00000 0.00000 1.02875 4 1PZ 0.00000 0.00000 0.00000 1.04218 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10376 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99221 7 1PY 0.00000 1.02875 8 1PZ 0.00000 0.00000 1.04218 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05096 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99165 12 1PZ 0.00000 0.97400 13 4 C 1S 0.00000 0.00000 1.08233 14 1PX 0.00000 0.00000 0.00000 1.00620 15 1PY 0.00000 0.00000 0.00000 0.00000 1.13056 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03795 17 5 C 1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.00620 19 1PY 0.00000 0.00000 0.00000 1.13056 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03795 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11355 22 1PX 0.00000 1.05096 23 1PY 0.00000 0.00000 0.99165 24 1PZ 0.00000 0.00000 0.00000 0.97400 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85857 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85857 27 9 H 1S 0.00000 0.86606 28 10 H 1S 0.00000 0.00000 0.85623 29 11 H 1S 0.00000 0.00000 0.00000 0.86505 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85623 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10376 2 1PX 0.99221 3 1PY 1.02875 4 1PZ 1.04218 5 2 C 1S 1.10376 6 1PX 0.99221 7 1PY 1.02875 8 1PZ 1.04218 9 3 C 1S 1.11355 10 1PX 1.05096 11 1PY 0.99165 12 1PZ 0.97400 13 4 C 1S 1.08233 14 1PX 1.00620 15 1PY 1.13056 16 1PZ 1.03795 17 5 C 1S 1.08233 18 1PX 1.00620 19 1PY 1.13056 20 1PZ 1.03795 21 6 C 1S 1.11355 22 1PX 1.05096 23 1PY 0.99165 24 1PZ 0.97400 25 7 H 1S 0.85857 26 8 H 1S 0.85857 27 9 H 1S 0.86606 28 10 H 1S 0.85623 29 11 H 1S 0.86505 30 12 H 1S 0.86606 31 13 H 1S 0.85623 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166901 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858568 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858568 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856226 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856226 0.000000 14 H 0.000000 0.865049 Mulliken charges: 1 1 C -0.166901 2 C -0.166901 3 C -0.130151 4 C -0.257042 5 C -0.257042 6 C -0.130151 7 H 0.141432 8 H 0.141432 9 H 0.133937 10 H 0.143774 11 H 0.134951 12 H 0.133937 13 H 0.143774 14 H 0.134951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025469 2 C -0.025469 3 C 0.003786 4 C 0.021683 5 C 0.021683 6 C 0.003786 APT charges: 1 1 C -0.193159 2 C -0.193159 3 C -0.114418 4 C -0.292197 5 C -0.292197 6 C -0.114418 7 H 0.161451 8 H 0.161451 9 H 0.156610 10 H 0.141427 11 H 0.140287 12 H 0.156610 13 H 0.141427 14 H 0.140287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031708 2 C -0.031708 3 C 0.042192 4 C -0.010483 5 C -0.010483 6 C 0.042192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7507 Tot= 0.7507 N-N= 1.329114318328D+02 E-N=-2.262870630387D+02 KE=-1.967739884569D+01 Symmetry A KE=-1.116127874175D+01 Symmetry B KE=-8.516120103936D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075162 -1.083074 2 O -0.950926 -0.960664 3 O -0.947177 -0.948111 4 O -0.796363 -0.790602 5 O -0.758346 -0.750706 6 O -0.632461 -0.618358 7 O -0.606663 -0.625518 8 O -0.556737 -0.567545 9 O -0.531728 -0.461626 10 O -0.512118 -0.499114 11 O -0.486519 -0.475857 12 O -0.464941 -0.475964 13 O -0.429321 -0.414618 14 O -0.413635 -0.410171 15 O -0.411963 -0.412552 16 O -0.324094 -0.344220 17 V 0.021345 -0.265259 18 V 0.079946 -0.225132 19 V 0.146777 -0.177288 20 V 0.154966 -0.185523 21 V 0.170069 -0.184985 22 V 0.180734 -0.164210 23 V 0.201107 -0.229382 24 V 0.210969 -0.180836 25 V 0.212592 -0.222764 26 V 0.221183 -0.228039 27 V 0.224210 -0.209771 28 V 0.229508 -0.228379 29 V 0.232626 -0.218982 30 V 0.236217 -0.211526 31 V 0.241569 -0.159676 32 V 0.241768 -0.195346 Total kinetic energy from orbitals=-1.967739884569D+01 Exact polarizability: 56.955 2.655 20.508 0.000 0.000 58.333 Approx polarizability: 38.508 1.196 13.705 0.000 0.000 45.760 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3899 -3.5042 -3.3460 0.0323 0.0362 0.2913 Low frequencies --- 120.2193 268.1313 437.6486 Diagonal vibrational polarizability: 1.9446932 7.4429151 2.9422367 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 B A Frequencies -- 120.2193 268.1313 437.6486 Red. masses -- 1.7158 2.1099 1.9529 Frc consts -- 0.0146 0.0894 0.2204 IR Inten -- 0.4871 0.3589 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.02 0.01 0.12 0.01 0.01 0.17 0.01 2 6 0.00 0.08 -0.02 0.01 0.12 -0.01 -0.01 -0.17 0.01 3 6 0.00 0.06 -0.02 0.01 -0.18 0.01 0.00 0.12 -0.02 4 6 0.05 -0.14 0.03 -0.01 0.05 -0.03 0.01 0.00 0.00 5 6 -0.05 0.14 0.03 -0.01 0.05 0.03 -0.01 0.00 0.00 6 6 0.00 -0.06 -0.02 0.01 -0.18 -0.01 0.00 -0.12 -0.02 7 1 -0.01 -0.23 -0.03 -0.01 0.18 0.03 0.04 0.56 0.04 8 1 0.01 0.23 -0.03 -0.01 0.18 -0.03 -0.04 -0.56 0.04 9 1 0.01 0.17 -0.05 0.00 -0.49 0.04 0.01 0.21 -0.03 10 1 0.26 -0.21 0.28 -0.04 0.12 -0.29 0.05 -0.06 0.21 11 1 0.01 0.42 -0.12 -0.02 0.26 -0.10 -0.03 0.18 -0.12 12 1 -0.01 -0.17 -0.05 0.00 -0.49 -0.04 -0.01 -0.21 -0.03 13 1 -0.26 0.21 0.28 -0.04 0.12 0.29 -0.05 0.06 0.21 14 1 -0.01 -0.42 -0.12 -0.02 0.26 0.10 0.03 -0.18 -0.12 4 5 6 B A B Frequencies -- 493.9441 550.5241 711.5307 Red. masses -- 3.7279 5.9365 1.3244 Frc consts -- 0.5359 1.0601 0.3950 IR Inten -- 7.3240 0.5010 88.6687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.15 -0.03 -0.02 0.22 0.05 0.02 0.07 2 6 -0.14 0.01 0.15 0.03 0.02 0.22 0.05 0.02 -0.07 3 6 -0.05 -0.04 0.11 0.37 0.02 0.00 -0.03 0.01 -0.03 4 6 0.17 0.07 0.17 0.05 -0.04 -0.19 -0.03 0.06 -0.01 5 6 0.17 0.07 -0.17 -0.05 0.04 -0.19 -0.03 0.06 0.01 6 6 -0.05 -0.04 -0.11 -0.37 -0.02 0.00 -0.03 0.01 0.03 7 1 -0.05 -0.10 -0.20 0.20 -0.06 0.09 0.01 -0.26 0.06 8 1 -0.05 -0.10 0.20 -0.20 0.06 0.09 0.01 -0.26 -0.06 9 1 -0.04 -0.27 -0.05 0.35 0.15 -0.06 -0.04 -0.37 0.08 10 1 0.31 0.01 0.34 0.01 -0.02 -0.23 0.20 -0.06 0.30 11 1 0.06 -0.12 -0.13 0.15 0.03 -0.05 -0.07 -0.31 0.19 12 1 -0.04 -0.27 0.05 -0.35 -0.15 -0.06 -0.04 -0.37 -0.08 13 1 0.31 0.01 -0.34 -0.01 0.02 -0.23 0.20 -0.06 -0.30 14 1 0.06 -0.12 0.13 -0.15 -0.03 -0.05 -0.07 -0.31 -0.19 7 8 9 B A B Frequencies -- 794.7660 824.4927 897.4754 Red. masses -- 1.4098 1.2475 3.1184 Frc consts -- 0.5247 0.4997 1.4799 IR Inten -- 37.7928 1.2154 2.3317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 -0.01 -0.06 0.01 0.09 0.01 0.15 2 6 -0.03 0.05 0.05 0.01 0.06 0.01 0.09 0.01 -0.15 3 6 0.06 0.07 0.00 0.02 0.05 0.00 -0.18 0.04 0.01 4 6 -0.01 -0.06 -0.03 -0.01 0.06 -0.02 0.09 -0.06 0.13 5 6 -0.01 -0.06 0.03 0.01 -0.06 -0.02 0.09 -0.06 -0.13 6 6 0.06 0.07 0.00 -0.02 -0.05 0.00 -0.18 0.04 -0.01 7 1 -0.06 -0.54 -0.10 0.01 0.16 0.02 0.10 -0.18 0.11 8 1 -0.06 -0.54 0.10 -0.01 -0.16 0.02 0.10 -0.18 -0.11 9 1 0.04 -0.26 -0.01 0.00 -0.61 0.07 -0.16 -0.07 0.04 10 1 -0.26 -0.01 -0.11 0.01 -0.02 0.22 -0.23 0.04 -0.09 11 1 0.08 0.12 -0.02 0.00 0.14 -0.14 0.24 0.36 -0.26 12 1 0.04 -0.26 0.01 0.00 0.61 0.07 -0.16 -0.07 -0.04 13 1 -0.26 -0.01 0.11 -0.01 0.02 0.22 -0.23 0.04 0.09 14 1 0.08 0.12 0.02 0.00 -0.14 -0.14 0.24 0.36 0.26 10 11 12 B A A Frequencies -- 949.2105 952.6213 977.6428 Red. masses -- 1.3632 1.6744 2.3294 Frc consts -- 0.7237 0.8953 1.3117 IR Inten -- 0.9323 1.0098 6.0735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.02 -0.01 -0.12 -0.03 0.01 0.10 -0.03 2 6 -0.01 -0.08 0.02 0.01 0.12 -0.03 -0.01 -0.10 -0.03 3 6 0.01 0.09 -0.01 0.03 0.00 -0.02 0.08 0.06 -0.07 4 6 0.00 -0.01 0.00 0.07 -0.06 0.07 0.13 0.02 0.13 5 6 0.00 -0.01 0.00 -0.07 0.06 0.07 -0.13 -0.02 0.13 6 6 0.01 0.09 0.01 -0.03 0.00 -0.02 -0.08 -0.06 -0.07 7 1 0.02 0.44 0.03 0.03 0.57 0.02 0.08 -0.39 -0.13 8 1 0.02 0.44 -0.03 -0.03 -0.57 0.02 -0.08 0.39 -0.13 9 1 -0.01 -0.50 0.03 0.04 0.04 -0.12 0.07 -0.29 -0.26 10 1 -0.17 -0.01 0.04 0.00 0.03 -0.21 0.00 0.04 0.00 11 1 0.08 0.04 0.03 -0.07 -0.19 0.19 -0.23 -0.19 0.12 12 1 -0.01 -0.50 -0.03 -0.04 -0.04 -0.12 -0.07 0.29 -0.26 13 1 -0.17 -0.01 -0.04 0.00 -0.03 -0.21 0.00 -0.04 0.00 14 1 0.08 0.04 -0.03 0.07 0.19 0.19 0.23 0.19 0.12 13 14 15 A B A Frequencies -- 1034.0816 1045.0139 1076.0393 Red. masses -- 2.1968 1.7774 2.4780 Frc consts -- 1.3840 1.1436 1.6905 IR Inten -- 1.4531 13.8641 1.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 -0.01 -0.01 0.05 0.18 -0.02 0.12 2 6 -0.01 0.05 -0.01 -0.01 -0.01 -0.05 -0.18 0.02 0.12 3 6 0.04 -0.13 -0.02 0.11 0.00 -0.06 -0.12 0.02 0.00 4 6 0.05 0.17 0.04 -0.03 0.01 0.13 0.04 -0.01 -0.06 5 6 -0.05 -0.17 0.04 -0.03 0.01 -0.13 -0.04 0.01 -0.06 6 6 -0.04 0.13 -0.02 0.11 0.00 0.06 0.12 -0.02 0.00 7 1 0.10 0.09 -0.05 -0.35 -0.01 0.22 0.23 0.00 0.08 8 1 -0.10 -0.09 -0.05 -0.35 -0.01 -0.22 -0.23 0.00 0.08 9 1 0.06 0.34 -0.21 0.09 -0.03 -0.10 -0.10 -0.09 -0.56 10 1 0.09 0.02 0.40 -0.08 0.00 0.10 0.05 0.02 -0.15 11 1 -0.16 0.15 -0.22 -0.37 0.03 -0.34 -0.08 0.00 -0.09 12 1 -0.06 -0.34 -0.21 0.09 -0.03 0.10 0.10 0.09 -0.56 13 1 -0.09 -0.02 0.40 -0.08 0.00 -0.10 -0.05 -0.02 -0.15 14 1 0.16 -0.15 -0.22 -0.37 0.03 0.34 0.08 0.00 -0.09 16 17 18 B A A Frequencies -- 1132.1234 1147.0200 1173.9993 Red. masses -- 1.1551 1.1383 1.2082 Frc consts -- 0.8723 0.8823 0.9811 IR Inten -- 5.2607 2.0185 0.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.00 3 6 -0.02 0.06 0.00 -0.01 0.02 0.01 0.01 0.00 -0.04 4 6 0.00 -0.05 -0.02 0.03 0.06 0.00 -0.07 0.00 0.04 5 6 0.00 -0.05 0.02 -0.03 -0.06 0.00 0.07 0.00 0.04 6 6 -0.02 0.06 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.04 7 1 0.08 -0.02 -0.05 -0.13 0.00 0.05 0.58 0.01 -0.28 8 1 0.08 -0.02 0.05 0.13 0.00 0.05 -0.58 -0.01 -0.28 9 1 -0.03 -0.11 0.04 0.00 -0.01 -0.09 -0.01 0.00 0.09 10 1 0.48 0.03 -0.34 0.44 0.07 -0.11 0.03 -0.01 0.05 11 1 -0.29 0.00 -0.21 0.44 0.07 0.24 0.22 0.01 0.14 12 1 -0.03 -0.11 -0.04 0.00 0.01 -0.09 0.01 0.00 0.09 13 1 0.48 0.03 0.34 -0.44 -0.07 -0.11 -0.03 0.01 0.05 14 1 -0.29 0.00 0.21 -0.44 -0.07 0.24 -0.22 -0.01 0.14 19 20 21 B A B Frequencies -- 1202.5308 1210.6306 1262.3634 Red. masses -- 1.0215 1.0492 1.1155 Frc consts -- 0.8703 0.9060 1.0473 IR Inten -- 1.1088 3.4188 16.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 4 6 -0.01 0.01 0.00 0.02 0.02 0.00 -0.03 -0.02 -0.06 5 6 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.06 6 6 -0.01 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 7 1 0.33 0.00 -0.16 0.14 0.00 -0.06 0.02 0.00 -0.01 8 1 0.33 0.00 0.16 -0.14 0.00 -0.06 0.02 0.00 0.01 9 1 0.01 -0.05 -0.57 -0.03 0.02 0.32 0.01 0.00 -0.04 10 1 -0.10 0.00 0.03 0.39 0.08 -0.28 0.22 -0.14 0.43 11 1 -0.13 -0.05 -0.05 -0.30 0.00 -0.21 0.06 0.44 -0.20 12 1 0.01 -0.05 0.57 0.03 -0.02 0.32 0.01 0.00 0.04 13 1 -0.10 0.00 -0.03 -0.39 -0.08 -0.28 0.22 -0.14 -0.43 14 1 -0.13 -0.05 0.05 0.30 0.00 -0.21 0.06 0.44 0.20 22 23 24 A A B Frequencies -- 1266.2714 1301.7496 1311.4940 Red. masses -- 1.1001 2.5217 1.2961 Frc consts -- 1.0393 2.5177 1.3135 IR Inten -- 35.9857 11.0684 0.8624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.00 0.03 2 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.06 0.00 -0.03 3 6 0.00 0.00 0.00 -0.07 0.00 0.04 0.02 -0.01 -0.08 4 6 0.03 0.03 0.05 0.23 0.01 -0.10 0.04 0.01 -0.01 5 6 -0.03 -0.03 0.05 -0.23 -0.01 -0.10 0.04 0.01 0.01 6 6 0.00 0.00 0.00 0.07 0.00 0.04 0.02 -0.01 0.08 7 1 0.03 0.00 -0.02 0.24 -0.01 -0.12 0.41 0.00 -0.21 8 1 -0.03 0.00 -0.02 -0.24 0.01 -0.12 0.41 0.00 0.21 9 1 0.00 0.00 0.00 -0.06 0.05 0.41 0.00 0.05 0.40 10 1 -0.31 0.12 -0.36 -0.27 -0.05 0.21 -0.18 -0.02 0.11 11 1 0.15 0.46 -0.16 0.17 -0.07 0.19 -0.21 -0.03 -0.14 12 1 0.00 0.00 0.00 0.06 -0.05 0.41 0.00 0.05 -0.40 13 1 0.31 -0.12 -0.36 0.27 0.05 0.21 -0.18 -0.02 -0.11 14 1 -0.15 -0.46 -0.16 -0.17 0.07 0.19 -0.21 -0.03 0.14 25 26 27 B A A Frequencies -- 1353.4096 1376.3089 1755.3364 Red. masses -- 1.9339 2.4284 9.2179 Frc consts -- 2.0870 2.7102 16.7342 IR Inten -- 16.8187 1.5729 4.8059 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.20 -0.01 0.02 -0.30 -0.02 0.31 2 6 0.04 0.00 0.02 -0.20 0.01 0.02 0.30 0.02 0.31 3 6 -0.06 0.01 0.08 0.04 -0.02 -0.14 -0.18 -0.03 -0.39 4 6 0.11 0.01 -0.14 0.00 0.01 0.04 0.00 0.01 0.04 5 6 0.11 0.01 0.14 0.00 -0.01 0.04 0.00 -0.01 0.04 6 6 -0.06 0.01 -0.08 -0.04 0.02 -0.14 0.18 0.03 -0.39 7 1 -0.26 0.00 0.13 -0.29 0.00 0.23 -0.04 -0.02 0.22 8 1 -0.26 0.00 -0.13 0.29 0.00 0.23 0.04 0.02 0.22 9 1 -0.04 0.01 -0.04 -0.01 0.05 0.52 -0.18 0.01 0.00 10 1 -0.31 -0.03 0.14 -0.07 -0.01 0.06 -0.05 -0.04 0.06 11 1 -0.45 -0.12 -0.20 0.10 0.01 0.08 0.14 -0.05 0.10 12 1 -0.04 0.01 0.04 0.01 -0.05 0.52 0.18 -0.01 0.00 13 1 -0.31 -0.03 -0.14 0.07 0.01 0.06 0.05 0.04 0.06 14 1 -0.45 -0.12 0.20 -0.10 -0.01 0.08 -0.14 0.05 0.10 28 29 30 B A B Frequencies -- 1776.8480 2657.3158 2675.7792 Red. masses -- 9.0393 1.0775 1.0881 Frc consts -- 16.8145 4.4830 4.5899 IR Inten -- 3.3385 1.7811 78.8748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 0.36 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.22 -0.02 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.17 0.03 0.39 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.05 0.01 -0.05 0.02 -0.02 0.06 -0.02 5 6 0.00 0.00 0.05 -0.01 0.05 0.02 -0.02 0.06 0.02 6 6 0.17 0.03 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.20 -0.02 -0.05 0.02 0.00 0.00 -0.03 0.00 0.00 10 1 0.04 0.04 -0.05 0.03 0.53 0.15 -0.03 -0.50 -0.15 11 1 0.10 -0.06 0.08 0.22 -0.18 -0.32 0.24 -0.20 -0.36 12 1 0.20 -0.02 0.05 -0.02 0.00 0.00 -0.03 0.00 0.00 13 1 0.04 0.04 0.05 -0.03 -0.53 0.15 -0.03 -0.50 0.15 14 1 0.10 -0.06 -0.08 -0.22 0.18 -0.32 0.24 -0.20 0.36 31 32 33 B A B Frequencies -- 2737.0813 2738.0694 2748.6134 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6194 4.7593 IR Inten -- 16.6647 55.0302 80.3768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 0.01 4 6 0.02 0.02 0.03 -0.02 -0.01 -0.04 0.00 0.00 0.00 5 6 0.02 0.02 -0.03 0.02 0.01 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 -0.01 7 1 0.00 0.00 0.00 0.01 0.00 0.03 0.18 -0.04 0.37 8 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.18 -0.04 -0.37 9 1 0.06 0.00 0.00 -0.08 0.00 0.00 -0.57 0.02 -0.02 10 1 -0.01 -0.46 -0.11 0.01 0.43 0.10 0.00 -0.01 0.00 11 1 -0.26 0.25 0.37 -0.28 0.27 0.39 -0.03 0.03 0.04 12 1 0.06 0.00 0.00 0.08 0.00 0.00 -0.57 0.02 0.02 13 1 -0.01 -0.46 0.11 -0.01 -0.43 0.10 0.00 -0.01 0.00 14 1 -0.26 0.25 -0.37 0.28 -0.27 0.39 -0.03 0.03 -0.04 34 35 36 A B A Frequencies -- 2752.1726 2760.2135 2769.4186 Red. masses -- 1.0689 1.0740 1.0813 Frc consts -- 4.7700 4.8211 4.8864 IR Inten -- 69.6668 92.5690 68.4514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.05 2 6 0.01 0.00 -0.03 -0.02 0.00 0.04 0.02 0.00 -0.05 3 6 -0.05 0.00 -0.01 -0.03 0.00 0.00 0.03 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 7 1 0.16 -0.04 0.31 0.25 -0.06 0.51 0.27 -0.06 0.54 8 1 -0.16 0.04 0.31 0.25 -0.06 -0.51 -0.27 0.06 0.54 9 1 0.61 -0.02 0.02 0.41 -0.01 0.02 -0.34 0.01 -0.01 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 11 1 -0.02 0.02 0.04 0.02 -0.02 -0.02 0.03 -0.03 -0.04 12 1 -0.61 0.02 0.02 0.41 -0.01 -0.02 0.34 -0.01 -0.01 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 14 1 0.02 -0.02 0.04 0.02 -0.02 0.02 -0.03 0.03 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.02836 360.31894 682.00106 X 0.00000 0.99708 -0.07633 Y 0.00000 0.07633 0.99708 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08337 5.00873 2.64624 Zero-point vibrational energy 300514.4 (Joules/Mol) 71.82467 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.97 385.78 629.68 710.67 792.08 (Kelvin) 1023.73 1143.49 1186.26 1291.27 1365.70 1370.61 1406.61 1487.81 1503.54 1548.18 1628.87 1650.30 1689.12 1730.17 1741.83 1816.26 1821.88 1872.92 1886.94 1947.25 1980.20 2525.53 2556.48 3823.28 3849.84 3938.04 3939.47 3954.64 3959.76 3971.33 3984.57 Zero-point correction= 0.114460 (Hartree/Particle) Thermal correction to Energy= 0.119839 Thermal correction to Enthalpy= 0.120783 Thermal correction to Gibbs Free Energy= 0.086481 Sum of electronic and zero-point Energies= 0.145506 Sum of electronic and thermal Energies= 0.150885 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.117528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.200 20.284 72.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.593 Vibrational 73.423 14.323 8.547 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.166491D-39 -39.778610 -91.593634 Total V=0 0.739910D+13 12.869179 29.632380 Vib (Bot) 0.111842D-51 -51.951394 -119.622505 Vib (Bot) 1 0.169979D+01 0.230394 0.530503 Vib (Bot) 2 0.721457D+00 -0.141790 -0.326483 Vib (Bot) 3 0.395738D+00 -0.402592 -0.927003 Vib (Bot) 4 0.334520D+00 -0.475577 -1.095057 Vib (Bot) 5 0.284917D+00 -0.545282 -1.255558 Vib (V=0) 0.497044D+01 0.696395 1.603509 Vib (V=0) 1 0.227180D+01 0.356370 0.820572 Vib (V=0) 2 0.137778D+01 0.139180 0.320474 Vib (V=0) 3 0.113766D+01 0.056012 0.128972 Vib (V=0) 4 0.110158D+01 0.042018 0.096750 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.528669D+05 4.723184 10.875533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031650 0.000017915 -0.000005767 2 6 0.000031650 -0.000017915 -0.000005767 3 6 0.000031561 0.000039065 -0.000026008 4 6 -0.000083826 -0.000042583 -0.000001073 5 6 0.000083826 0.000042583 -0.000001073 6 6 -0.000031561 -0.000039065 -0.000026008 7 1 0.000009897 -0.000007598 0.000039041 8 1 -0.000009897 0.000007598 0.000039041 9 1 -0.000028729 -0.000015904 -0.000023063 10 1 0.000028526 0.000006769 0.000010082 11 1 -0.000023084 -0.000020696 0.000006788 12 1 0.000028729 0.000015904 -0.000023063 13 1 -0.000028526 -0.000006769 0.000010082 14 1 0.000023084 0.000020696 0.000006788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083826 RMS 0.000029805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039854 RMS 0.000015352 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 --- 0.00096 0.00604 0.00996 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03561 Eigenvalues --- 0.03939 0.07339 0.07927 0.07930 0.09534 Eigenvalues --- 0.10346 0.10565 0.10713 0.10909 0.14473 Eigenvalues --- 0.14635 0.15895 0.24755 0.25233 0.25328 Eigenvalues --- 0.25400 0.26483 0.27525 0.27754 0.28139 Eigenvalues --- 0.34115 0.37314 0.39319 0.42066 0.67520 Eigenvalues --- 0.72984 Angle between quadratic step and forces= 63.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027847 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.78D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76790 0.00000 0.00000 0.00000 0.00000 2.76790 R2 2.53651 0.00004 0.00000 0.00003 0.00003 2.53654 R3 2.05433 0.00004 0.00000 0.00014 0.00014 2.05447 R4 2.53651 0.00004 0.00000 0.00003 0.00003 2.53654 R5 2.05433 0.00004 0.00000 0.00014 0.00014 2.05447 R6 2.83808 -0.00002 0.00000 -0.00006 -0.00006 2.83801 R7 2.05378 0.00003 0.00000 0.00010 0.00010 2.05388 R8 2.91112 0.00001 0.00000 0.00021 0.00021 2.91133 R9 2.10155 -0.00001 0.00000 -0.00007 -0.00007 2.10148 R10 2.09254 -0.00001 0.00000 -0.00005 -0.00005 2.09249 R11 2.83808 -0.00002 0.00000 -0.00006 -0.00006 2.83801 R12 2.09254 -0.00001 0.00000 -0.00005 -0.00005 2.09249 R13 2.10155 -0.00001 0.00000 -0.00007 -0.00007 2.10148 R14 2.05378 0.00003 0.00000 0.00010 0.00010 2.05388 A1 2.10501 -0.00001 0.00000 -0.00001 -0.00001 2.10500 A2 2.04194 -0.00001 0.00000 -0.00006 -0.00006 2.04187 A3 2.13624 0.00001 0.00000 0.00008 0.00008 2.13631 A4 2.10501 -0.00001 0.00000 -0.00001 -0.00001 2.10500 A5 2.04194 -0.00001 0.00000 -0.00006 -0.00006 2.04187 A6 2.13624 0.00001 0.00000 0.00008 0.00008 2.13631 A7 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A8 2.13605 0.00002 0.00000 0.00020 0.00020 2.13625 A9 2.01901 -0.00003 0.00000 -0.00019 -0.00019 2.01882 A10 1.97873 0.00000 0.00000 -0.00012 -0.00012 1.97862 A11 1.88441 0.00001 0.00000 0.00014 0.00014 1.88455 A12 1.92567 0.00001 0.00000 0.00010 0.00010 1.92577 A13 1.91248 -0.00002 0.00000 -0.00024 -0.00024 1.91224 A14 1.90992 -0.00002 0.00000 -0.00027 -0.00027 1.90965 A15 1.84789 0.00002 0.00000 0.00043 0.00043 1.84832 A16 1.97873 0.00000 0.00000 -0.00012 -0.00012 1.97862 A17 1.90992 -0.00002 0.00000 -0.00027 -0.00027 1.90965 A18 1.91248 -0.00002 0.00000 -0.00024 -0.00024 1.91224 A19 1.92567 0.00001 0.00000 0.00010 0.00010 1.92577 A20 1.88441 0.00001 0.00000 0.00014 0.00014 1.88455 A21 1.84789 0.00002 0.00000 0.00043 0.00043 1.84832 A22 2.12770 0.00000 0.00000 -0.00002 -0.00002 2.12768 A23 2.13605 0.00002 0.00000 0.00020 0.00020 2.13625 A24 2.01901 -0.00003 0.00000 -0.00019 -0.00019 2.01882 D1 0.18596 0.00000 0.00000 0.00000 0.00000 0.18596 D2 -2.95333 0.00000 0.00000 0.00014 0.00014 -2.95318 D3 -2.95333 0.00000 0.00000 0.00014 0.00014 -2.95318 D4 0.19057 0.00000 0.00000 0.00029 0.00029 0.19086 D5 0.02713 0.00000 0.00000 0.00019 0.00019 0.02732 D6 3.13587 0.00000 0.00000 -0.00028 -0.00028 3.13560 D7 -3.11690 0.00000 0.00000 0.00004 0.00004 -3.11686 D8 -0.00815 -0.00001 0.00000 -0.00043 -0.00043 -0.00858 D9 0.02713 0.00000 0.00000 0.00019 0.00019 0.02732 D10 3.13587 0.00000 0.00000 -0.00028 -0.00028 3.13560 D11 -3.11690 0.00000 0.00000 0.00004 0.00004 -3.11686 D12 -0.00815 -0.00001 0.00000 -0.00043 -0.00043 -0.00858 D13 -0.40821 0.00000 0.00000 -0.00049 -0.00049 -0.40870 D14 1.71402 -0.00002 0.00000 -0.00077 -0.00077 1.71324 D15 -2.55733 0.00001 0.00000 -0.00013 -0.00013 -2.55746 D16 2.76416 0.00000 0.00000 -0.00006 -0.00006 2.76410 D17 -1.39680 -0.00001 0.00000 -0.00034 -0.00034 -1.39714 D18 0.61504 0.00002 0.00000 0.00030 0.00030 0.61534 D19 0.56922 0.00001 0.00000 0.00061 0.00061 0.56983 D20 2.72699 0.00000 0.00000 0.00045 0.00045 2.72744 D21 -1.53722 0.00000 0.00000 0.00068 0.00068 -1.53653 D22 -1.53722 0.00000 0.00000 0.00068 0.00068 -1.53653 D23 0.62055 0.00000 0.00000 0.00053 0.00053 0.62108 D24 2.63953 0.00000 0.00000 0.00076 0.00076 2.64029 D25 2.72699 0.00000 0.00000 0.00045 0.00045 2.72744 D26 -1.39843 0.00000 0.00000 0.00030 0.00030 -1.39813 D27 0.62055 0.00000 0.00000 0.00053 0.00053 0.62108 D28 -0.40821 0.00000 0.00000 -0.00049 -0.00049 -0.40870 D29 2.76416 0.00000 0.00000 -0.00006 -0.00006 2.76410 D30 -2.55733 0.00001 0.00000 -0.00013 -0.00013 -2.55746 D31 0.61504 0.00002 0.00000 0.00030 0.00030 0.61534 D32 1.71402 -0.00002 0.00000 -0.00077 -0.00077 1.71324 D33 -1.39680 -0.00001 0.00000 -0.00034 -0.00034 -1.39714 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-7.539918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5018 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5405 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1073 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5018 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6081 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9943 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.3974 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6081 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.3974 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9082 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.3867 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6806 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3731 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.9687 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.3325 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5769 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.4302 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8765 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3731 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.4302 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5769 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.3325 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.9687 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8765 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9082 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.3867 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.6546 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.2132 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.2132 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 10.919 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.5545 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6724 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.585 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.4671 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.5545 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.6724 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.585 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.4671 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -23.3887 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 98.2059 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -146.5245 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 158.3748 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -80.0306 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 35.239 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.6138 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 156.2448 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -88.0761 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -88.0761 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 35.5548 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 151.234 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 156.2448 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -80.1243 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 35.5548 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -23.3887 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 158.3748 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -146.5245 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 35.239 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 98.2059 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -80.0306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H8|YTL14|02-Mar-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.731908,-0.025544,1.271242|C,-0.731908,0.025544, 1.271242|C,-1.418664,-0.057812,0.120987|C,-0.731908,-0.239992,-1.20215 9|C,0.731908,0.239992,-1.202159|C,1.418664,0.057812,0.120987|H,1.22183 4,-0.13486,2.235516|H,-1.221834,0.13486,2.235516|H,-2.504572,-0.028276 ,0.087881|H,-0.769751,-1.320534,-1.462436|H,1.291344,-0.283882,-2.0013 78|H,2.504572,0.028276,0.087881|H,0.769751,1.320534,-1.462436|H,-1.291 344,0.283882,-2.001378||Version=EM64W-G09RevD.01|State=1-A|HF=0.031046 2|RMSD=1.440e-009|RMSF=2.980e-005|ZeroPoint=0.1144599|Thermal=0.119839 2|Dipole=0.,0.,-0.2953589|DipoleDeriv=-0.0499409,0.0035379,0.0213751,- 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-0.00015060,-0.00026170,0.00048463,0.07828832,-0.07673222,0.16214318|| 0.00003165,-0.00001792,0.00000577,-0.00003165,0.00001792,0.00000577,-0 .00003156,-0.00003906,0.00002601,0.00008383,0.00004258,0.00000107,-0.0 0008383,-0.00004258,0.00000107,0.00003156,0.00003906,0.00002601,-0.000 00990,0.00000760,-0.00003904,0.00000990,-0.00000760,-0.00003904,0.0000 2873,0.00001590,0.00002306,-0.00002853,-0.00000677,-0.00001008,0.00002 308,0.00002070,-0.00000679,-0.00002873,-0.00001590,0.00002306,0.000028 53,0.00000677,-0.00001008,-0.00002308,-0.00002070,-0.00000679|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. 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