Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5944. 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 29-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_h exaofb3pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54335 0.04238 0.02345 C -0.71755 1.12521 0.04164 C 0.81243 1.10571 -0.04195 C 1.47389 -0.35487 -0.19549 C 0.39171 -1.11168 0.49516 C -0.77297 -1.18819 -0.21736 H 1.14595 1.78586 -0.84023 H -1.15541 2.12529 0.05297 H -2.62613 0.1606 -0.02299 H 1.55803 -0.60772 -1.25743 H 2.47122 -0.3629 0.25859 H 0.28047 -0.80529 1.53936 H -0.7451 -1.53565 -1.25445 H 1.20603 1.5285 0.8915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3619 estimate D2E/DX2 ! ! R2 R(1,6) 1.4717 estimate D2E/DX2 ! ! R3 R(1,9) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.5324 estimate D2E/DX2 ! ! R5 R(2,8) 1.0918 estimate D2E/DX2 ! ! R6 R(3,4) 1.6107 estimate D2E/DX2 ! ! R7 R(3,7) 1.1005 estimate D2E/DX2 ! ! R8 R(3,14) 1.0977 estimate D2E/DX2 ! ! R9 R(4,5) 1.4903 estimate D2E/DX2 ! ! R10 R(4,10) 1.0949 estimate D2E/DX2 ! ! R11 R(4,11) 1.0959 estimate D2E/DX2 ! ! R12 R(5,6) 1.3675 estimate D2E/DX2 ! ! R13 R(5,12) 1.0939 estimate D2E/DX2 ! ! R14 R(6,13) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4634 estimate D2E/DX2 ! ! A2 A(2,1,9) 121.1026 estimate D2E/DX2 ! ! A3 A(6,1,9) 127.1294 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.4809 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.0294 estimate D2E/DX2 ! ! A6 A(3,2,8) 114.3707 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.2617 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.5291 estimate D2E/DX2 ! ! A9 A(2,3,14) 107.8612 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.5201 estimate D2E/DX2 ! ! A11 A(4,3,14) 106.4437 estimate D2E/DX2 ! ! A12 A(7,3,14) 105.6718 estimate D2E/DX2 ! ! A13 A(3,4,5) 96.7832 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.4774 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.9301 estimate D2E/DX2 ! ! A16 A(5,4,10) 112.8321 estimate D2E/DX2 ! ! A17 A(5,4,11) 117.7182 estimate D2E/DX2 ! ! A18 A(10,4,11) 109.2854 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.9174 estimate D2E/DX2 ! ! A20 A(4,5,12) 111.9623 estimate D2E/DX2 ! ! A21 A(6,5,12) 115.2411 estimate D2E/DX2 ! ! A22 A(1,6,5) 108.2885 estimate D2E/DX2 ! ! A23 A(1,6,13) 115.7208 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.3377 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -5.3116 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 170.4861 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -173.153 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 2.6447 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 40.3861 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -96.6662 estimate D2E/DX2 ! ! D7 D(9,1,6,5) -152.6871 estimate D2E/DX2 ! ! D8 D(9,1,6,13) 70.2606 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.3071 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 128.0158 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -117.4382 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -174.6594 estimate D2E/DX2 ! ! D13 D(8,2,3,7) -47.9506 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 66.5954 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -27.8185 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 89.3465 estimate D2E/DX2 ! ! D17 D(2,3,4,11) -150.5954 estimate D2E/DX2 ! ! D18 D(7,3,4,5) -153.5087 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -36.3437 estimate D2E/DX2 ! ! D20 D(7,3,4,11) 83.7144 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 91.7116 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -151.1234 estimate D2E/DX2 ! ! D23 D(14,3,4,11) -31.0653 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 70.8859 estimate D2E/DX2 ! ! D25 D(3,4,5,12) -62.1012 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -43.5963 estimate D2E/DX2 ! ! D27 D(10,4,5,12) -176.5834 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -172.3531 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 54.6598 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -83.6565 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 51.5842 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 47.7502 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -177.0091 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.543349 0.042377 0.023447 2 6 0 -0.717554 1.125208 0.041639 3 6 0 0.812431 1.105711 -0.041945 4 6 0 1.473890 -0.354873 -0.195494 5 6 0 0.391712 -1.111679 0.495155 6 6 0 -0.772974 -1.188192 -0.217357 7 1 0 1.145946 1.785861 -0.840229 8 1 0 -1.155414 2.125286 0.052969 9 1 0 -2.626125 0.160599 -0.022989 10 1 0 1.558027 -0.607719 -1.257429 11 1 0 2.471221 -0.362896 0.258593 12 1 0 0.280471 -0.805290 1.539356 13 1 0 -0.745098 -1.535647 -1.254446 14 1 0 1.206027 1.528504 0.891502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361907 0.000000 3 C 2.585470 1.532390 0.000000 4 C 3.051143 2.655052 1.610718 0.000000 5 C 2.301915 2.537678 2.319978 1.490255 0.000000 6 C 1.471654 2.328512 2.793970 2.396518 1.367487 7 H 3.319334 2.164899 1.100497 2.259640 3.278393 8 H 2.118933 1.091790 2.218323 3.623005 3.614840 9 H 1.090200 2.139460 3.566127 4.135891 3.315796 10 H 3.417865 3.141478 2.229161 1.094859 2.164675 11 H 4.041820 3.525593 2.235780 1.095869 2.222835 12 H 2.518499 2.639324 2.536813 2.153330 1.093894 13 H 2.181828 2.959855 3.297397 2.727547 2.129129 14 H 3.243634 2.141280 1.097723 2.190986 2.791194 6 7 8 9 10 6 C 0.000000 7 H 3.593774 0.000000 8 H 3.346412 2.491841 0.000000 9 H 2.300258 4.187825 2.455352 0.000000 10 H 2.617683 2.464364 4.068073 4.429592 0.000000 11 H 3.381190 2.753347 4.402932 5.131888 1.786668 12 H 2.083843 3.622918 3.585999 3.438337 3.081102 13 H 1.094100 3.844482 3.908980 2.816381 2.483031 14 H 3.539273 1.751780 2.575983 4.170473 3.050452 11 12 13 14 11 H 0.000000 12 H 2.575937 0.000000 13 H 3.742905 3.064399 0.000000 14 H 2.361924 2.592868 4.219123 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543349 0.042378 0.023447 2 6 0 -0.717553 1.125208 0.041639 3 6 0 0.812432 1.105710 -0.041945 4 6 0 1.473890 -0.354874 -0.195494 5 6 0 0.391711 -1.111679 0.495155 6 6 0 -0.772975 -1.188192 -0.217357 7 1 0 1.145947 1.785860 -0.840229 8 1 0 -1.155412 2.125287 0.052969 9 1 0 -2.626125 0.160601 -0.022989 10 1 0 1.558027 -0.607720 -1.257429 11 1 0 2.471221 -0.362898 0.258593 12 1 0 0.280471 -0.805290 1.539356 13 1 0 -0.745099 -1.535647 -1.254446 14 1 0 1.206028 1.528503 0.891502 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7463813 4.6293626 2.8904704 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.916506498042 0.080082420908 0.044308537483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.916506498042 0.080082420908 0.044308537483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.916506498042 0.080082420908 0.044308537483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.916506498042 0.080082420908 0.044308537483 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.355978754792 2.126335428536 0.078686435292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.355978754792 2.126335428536 0.078686435292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.355978754792 2.126335428536 0.078686435292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.355978754792 2.126335428536 0.078686435292 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.535273858298 2.089489528743 -0.079264433799 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.535273858298 2.089489528743 -0.079264433799 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.535273858298 2.089489528743 -0.079264433799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.535273858298 2.089489528743 -0.079264433799 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.785248393661 -0.670615050814 -0.369429991777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.785248393661 -0.670615050814 -0.369429991777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.785248393661 -0.670615050814 -0.369429991777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.785248393661 -0.670615050814 -0.369429991777 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.740227402154 -2.100769776009 0.935707472174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.740227402154 -2.100769776009 0.935707472174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.740227402154 -2.100769776009 0.935707472174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.740227402154 -2.100769776009 0.935707472174 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.460710264138 -2.245356938118 -0.410745074221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.460710264138 -2.245356938118 -0.410745074221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.460710264138 -2.245356938118 -0.410745074221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.460710264138 -2.245356938118 -0.410745074221 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.165526718316 3.374786341807 -1.587802570063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.165526718316 3.374786341807 -1.587802570063 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 2.165526718316 3.374786341807 -1.587802570063 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -2.183412991267 4.016209506497 0.100097032378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -2.183412991267 4.016209506497 0.100097032378 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -2.183412991267 4.016209506497 0.100097032378 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -4.962656453765 0.303490975065 -0.043442785224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -4.962656453765 0.303490975065 -0.043442785224 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -4.962656453765 0.303490975065 -0.043442785224 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 2.944243965758 -1.148424849610 -2.376196312703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 2.944243965758 -1.148424849610 -2.376196312703 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 2.944243965758 -1.148424849610 -2.376196312703 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 4.669930837485 -0.685777568220 0.488670078726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 4.669930837485 -0.685777568220 0.488670078726 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 4.669930837485 -0.685777568220 0.488670078726 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.530012759771 -1.521778337055 2.908961389859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.530012759771 -1.521778337055 2.908961389859 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.530012759771 -1.521778337055 2.908961389859 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -1.408032692072 -2.901951766408 -2.370559259649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -1.408032692072 -2.901951766408 -2.370559259649 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -1.408032692072 -2.901951766408 -2.370559259649 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 2.279063032932 2.888452018447 1.684694755765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 2.279063032932 2.888452018447 1.684694755765 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 2.279063032932 2.888452018447 1.684694755765 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8565433583 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 2.79D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.333144479 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20249 -10.20125 -10.20041 -10.19619 -10.17858 Alpha occ. eigenvalues -- -10.17231 -0.84605 -0.74288 -0.72709 -0.61010 Alpha occ. eigenvalues -- -0.57366 -0.52182 -0.47582 -0.44157 -0.42792 Alpha occ. eigenvalues -- -0.40077 -0.38610 -0.35406 -0.34649 -0.33602 Alpha occ. eigenvalues -- -0.25550 -0.19388 Alpha virt. eigenvalues -- -0.03854 0.01993 0.10299 0.12131 0.13457 Alpha virt. eigenvalues -- 0.15425 0.16612 0.17391 0.18002 0.19950 Alpha virt. eigenvalues -- 0.20794 0.22844 0.30258 0.34445 0.34593 Alpha virt. eigenvalues -- 0.39945 0.50185 0.52940 0.54700 0.56223 Alpha virt. eigenvalues -- 0.57023 0.58160 0.59651 0.61379 0.64307 Alpha virt. eigenvalues -- 0.65896 0.66764 0.68373 0.73010 0.74965 Alpha virt. eigenvalues -- 0.79513 0.82591 0.83216 0.83690 0.85329 Alpha virt. eigenvalues -- 0.87193 0.89054 0.89757 0.91099 0.91918 Alpha virt. eigenvalues -- 0.93809 1.01448 1.06045 1.10872 1.19768 Alpha virt. eigenvalues -- 1.25011 1.31311 1.38515 1.44082 1.52271 Alpha virt. eigenvalues -- 1.57263 1.58707 1.64941 1.66027 1.71861 Alpha virt. eigenvalues -- 1.77646 1.82203 1.84884 1.85970 1.90777 Alpha virt. eigenvalues -- 1.92899 1.98769 2.01592 2.03768 2.07282 Alpha virt. eigenvalues -- 2.09615 2.11987 2.12792 2.17155 2.24107 Alpha virt. eigenvalues -- 2.24648 2.26833 2.30939 2.32729 2.36553 Alpha virt. eigenvalues -- 2.40986 2.43551 2.46316 2.47580 2.48347 Alpha virt. eigenvalues -- 2.53231 2.54446 2.61152 2.62920 2.65237 Alpha virt. eigenvalues -- 2.72407 2.74522 2.77046 2.79236 2.83675 Alpha virt. eigenvalues -- 2.86975 2.89936 2.94453 3.12480 3.22706 Alpha virt. eigenvalues -- 3.27835 3.30250 3.40693 3.43371 3.46402 Alpha virt. eigenvalues -- 3.48980 3.58261 4.19047 4.32932 4.36933 Alpha virt. eigenvalues -- 4.55368 4.60014 4.68332 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20249 -10.20125 -10.20041 -10.19619 -10.17858 1 1 C 1S 0.00456 0.06927 0.00034 0.99042 -0.00046 2 2S 0.00020 0.00294 0.00010 0.04922 -0.00053 3 2PX -0.00005 -0.00019 0.00001 0.00027 -0.00014 4 2PY -0.00010 -0.00025 0.00008 -0.00006 0.00003 5 2PZ 0.00002 0.00000 0.00002 -0.00008 0.00000 6 3S -0.00048 0.00447 -0.00055 -0.01670 0.00148 7 3PX -0.00097 0.00217 -0.00069 -0.00374 0.00171 8 3PY 0.00105 0.00120 0.00061 -0.00035 -0.00105 9 3PZ 0.00005 0.00003 0.00004 0.00052 0.00007 10 4XX -0.00011 -0.00091 -0.00007 -0.00879 0.00005 11 4YY 0.00002 -0.00099 0.00001 -0.00909 -0.00003 12 4ZZ -0.00009 -0.00079 0.00003 -0.00934 -0.00018 13 4XY 0.00000 -0.00005 0.00002 0.00002 -0.00011 14 4XZ -0.00001 -0.00001 0.00001 0.00002 0.00012 15 4YZ 0.00000 -0.00002 0.00001 0.00001 0.00000 16 2 C 1S 0.08565 0.98667 0.00470 -0.06985 0.00002 17 2S 0.00394 0.04883 0.00031 -0.00397 -0.00030 18 2PX -0.00015 0.00014 -0.00013 0.00019 -0.00006 19 2PY 0.00003 0.00004 -0.00006 0.00024 0.00016 20 2PZ 0.00003 0.00003 0.00002 0.00002 -0.00004 21 3S 0.00444 -0.01514 -0.00088 0.00763 -0.00040 22 3PX 0.00357 -0.00118 0.00011 -0.00078 -0.00022 23 3PY -0.00076 0.00225 0.00073 -0.00307 -0.00081 24 3PZ -0.00016 0.00018 0.00004 -0.00021 -0.00003 25 4XX -0.00124 -0.00909 -0.00004 0.00036 0.00000 26 4YY -0.00088 -0.00886 -0.00001 0.00026 0.00004 27 4ZZ -0.00101 -0.00937 -0.00003 0.00053 -0.00015 28 4XY -0.00002 0.00008 0.00001 -0.00006 -0.00001 29 4XZ 0.00003 0.00001 0.00001 0.00002 -0.00002 30 4YZ 0.00001 0.00001 0.00001 0.00001 -0.00009 31 3 C 1S 0.98890 -0.08585 -0.03143 0.00148 0.00004 32 2S 0.04975 -0.00449 -0.00195 0.00012 -0.00054 33 2PX 0.00001 0.00021 -0.00003 0.00007 -0.00002 34 2PY 0.00007 0.00001 -0.00004 -0.00004 0.00007 35 2PZ 0.00011 0.00002 0.00002 0.00002 -0.00015 36 3S -0.01982 0.00566 0.00648 -0.00118 0.00171 37 3PX 0.00152 -0.00197 0.00109 0.00040 -0.00044 38 3PY 0.00117 -0.00121 -0.00276 0.00067 -0.00081 39 3PZ -0.00064 -0.00020 -0.00055 -0.00020 0.00164 40 4XX -0.00890 0.00027 0.00005 0.00003 -0.00014 41 4YY -0.00880 0.00062 -0.00003 0.00003 0.00005 42 4ZZ -0.00849 0.00058 0.00011 -0.00001 -0.00017 43 4XY 0.00012 0.00005 0.00011 -0.00002 0.00008 44 4XZ 0.00002 0.00003 0.00001 -0.00003 0.00001 45 4YZ -0.00008 -0.00001 -0.00001 0.00001 -0.00008 46 4 C 1S 0.03065 -0.00736 0.99262 0.00004 -0.00646 47 2S 0.00130 -0.00027 0.05007 -0.00004 -0.00051 48 2PX 0.00003 0.00006 -0.00022 -0.00005 0.00003 49 2PY 0.00006 -0.00006 0.00005 0.00004 0.00004 50 2PZ 0.00001 0.00002 -0.00001 -0.00001 -0.00001 51 3S 0.00361 -0.00153 -0.02077 0.00072 0.00509 52 3PX -0.00094 0.00054 0.00284 0.00021 -0.00201 53 3PY 0.00177 -0.00046 -0.00121 0.00002 -0.00126 54 3PZ 0.00009 -0.00028 -0.00074 0.00043 0.00035 55 4XX -0.00048 0.00009 -0.00854 -0.00002 -0.00012 56 4YY -0.00064 0.00011 -0.00897 0.00002 -0.00023 57 4ZZ -0.00040 0.00006 -0.00850 0.00001 -0.00011 58 4XY 0.00007 0.00003 0.00009 0.00000 -0.00013 59 4XZ 0.00002 0.00000 0.00009 -0.00002 0.00015 60 4YZ -0.00001 0.00000 0.00007 -0.00002 0.00011 61 5 C 1S -0.00002 -0.00012 0.00628 -0.00004 0.99147 62 2S -0.00041 -0.00018 0.00028 -0.00031 0.05034 63 2PX -0.00005 0.00001 -0.00003 0.00006 -0.00020 64 2PY -0.00002 -0.00002 -0.00005 0.00004 0.00073 65 2PZ 0.00002 -0.00003 0.00007 -0.00002 -0.00011 66 3S 0.00112 0.00112 0.00311 0.00088 -0.01976 67 3PX -0.00001 -0.00029 0.00278 -0.00105 0.00128 68 3PY 0.00052 0.00032 0.00136 -0.00011 -0.00339 69 3PZ -0.00009 -0.00035 -0.00066 -0.00034 0.00209 70 4XX -0.00016 0.00004 -0.00033 0.00005 -0.00884 71 4YY 0.00010 0.00002 -0.00026 -0.00003 -0.00908 72 4ZZ -0.00018 -0.00004 -0.00021 -0.00008 -0.00873 73 4XY 0.00000 -0.00002 -0.00010 -0.00011 0.00005 74 4XZ -0.00001 0.00004 0.00012 0.00007 0.00005 75 4YZ -0.00002 -0.00002 0.00011 0.00003 0.00012 76 6 C 1S -0.00007 0.00029 -0.00034 0.00646 0.05533 77 2S -0.00007 -0.00016 -0.00076 0.00028 0.00266 78 2PX -0.00003 0.00002 -0.00007 0.00006 -0.00007 79 2PY 0.00000 -0.00005 -0.00004 -0.00020 0.00010 80 2PZ 0.00002 0.00003 0.00001 -0.00004 -0.00015 81 3S 0.00069 -0.00070 0.00418 0.00309 0.00327 82 3PX -0.00043 -0.00024 0.00101 -0.00125 0.00248 83 3PY 0.00029 -0.00018 0.00094 0.00193 -0.00052 84 3PZ 0.00004 -0.00052 0.00058 -0.00008 0.00114 85 4XX 0.00000 -0.00006 -0.00010 -0.00033 -0.00067 86 4YY 0.00000 0.00006 -0.00021 -0.00042 -0.00058 87 4ZZ -0.00002 -0.00008 -0.00021 -0.00012 -0.00059 88 4XY -0.00004 0.00003 0.00008 0.00014 0.00010 89 4XZ 0.00004 -0.00004 0.00002 0.00001 -0.00013 90 4YZ 0.00000 -0.00002 -0.00001 -0.00010 0.00005 91 7 H 1S -0.00010 -0.00013 -0.00024 0.00001 0.00006 92 2S 0.00232 0.00010 -0.00033 -0.00017 0.00088 93 3PX 0.00004 -0.00004 -0.00002 0.00000 -0.00002 94 3PY 0.00013 0.00001 0.00006 -0.00001 -0.00004 95 3PZ -0.00022 0.00009 0.00004 -0.00001 0.00000 96 8 H 1S -0.00010 -0.00050 -0.00004 0.00005 0.00005 97 2S 0.00059 0.00134 -0.00004 0.00025 0.00057 98 3PX -0.00008 -0.00012 0.00001 0.00006 0.00003 99 3PY -0.00003 0.00025 0.00000 -0.00010 -0.00002 100 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00001 101 9 H 1S -0.00008 -0.00001 -0.00003 -0.00057 0.00006 102 2S -0.00025 0.00048 -0.00025 0.00102 0.00082 103 3PX 0.00003 0.00006 0.00001 -0.00029 0.00001 104 3PY -0.00002 -0.00001 -0.00004 0.00006 0.00003 105 3PZ 0.00000 0.00001 -0.00001 -0.00007 0.00000 106 10 H 1S -0.00023 0.00006 0.00004 0.00003 -0.00022 107 2S 0.00012 -0.00016 0.00267 0.00006 -0.00030 108 3PX 0.00000 0.00000 -0.00013 -0.00001 -0.00001 109 3PY 0.00002 -0.00001 -0.00002 0.00002 -0.00001 110 3PZ 0.00002 0.00000 -0.00025 -0.00001 0.00003 111 11 H 1S -0.00013 0.00006 -0.00010 -0.00007 -0.00012 112 2S -0.00001 0.00009 0.00214 -0.00025 0.00022 113 3PX 0.00000 -0.00003 0.00019 0.00000 0.00000 114 3PY -0.00002 0.00002 0.00005 0.00000 0.00003 115 3PZ -0.00001 0.00002 0.00021 0.00000 -0.00001 116 12 H 1S -0.00011 -0.00012 -0.00012 -0.00014 0.00009 117 2S 0.00003 0.00030 0.00018 0.00044 0.00249 118 3PX 0.00001 0.00000 0.00000 0.00001 -0.00012 119 3PY 0.00001 0.00000 0.00000 0.00002 0.00028 120 3PZ -0.00006 -0.00004 -0.00005 -0.00007 0.00017 121 13 H 1S 0.00000 -0.00006 -0.00016 -0.00019 -0.00009 122 2S -0.00004 -0.00017 -0.00018 0.00036 0.00029 123 3PX 0.00001 0.00001 -0.00007 -0.00001 0.00002 124 3PY -0.00001 -0.00001 -0.00004 0.00002 0.00004 125 3PZ 0.00000 0.00002 0.00003 0.00006 0.00003 126 14 H 1S 0.00004 -0.00013 -0.00021 0.00007 -0.00020 127 2S 0.00296 0.00040 0.00005 -0.00001 -0.00089 128 3PX 0.00002 -0.00009 -0.00002 -0.00001 0.00006 129 3PY 0.00001 0.00001 -0.00003 -0.00003 0.00011 130 3PZ 0.00024 -0.00009 -0.00003 0.00001 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -10.17231 -0.84605 -0.74288 -0.72709 -0.61010 1 1 C 1S -0.00666 -0.09257 -0.12697 -0.00422 -0.07839 2 2S -0.00047 0.17812 0.24971 0.00934 0.16079 3 2PX -0.00012 0.07049 0.04276 -0.00189 -0.04813 4 2PY 0.00011 0.00306 0.03098 0.10459 0.11266 5 2PZ 0.00002 -0.00612 -0.01049 0.00521 0.00012 6 3S 0.00379 0.11282 0.18582 0.00823 0.13183 7 3PX 0.00113 0.00750 0.00118 -0.00386 -0.02578 8 3PY -0.00214 0.00440 0.00717 0.01718 0.02400 9 3PZ -0.00038 -0.00008 -0.00265 -0.00136 -0.00281 10 4XX -0.00013 0.00121 -0.00340 -0.00040 -0.00341 11 4YY -0.00034 0.00125 0.00018 -0.00106 -0.00438 12 4ZZ -0.00005 -0.00986 -0.01249 -0.00044 -0.00671 13 4XY 0.00014 -0.00065 0.00166 0.01135 0.00689 14 4XZ -0.00003 -0.00053 -0.00057 0.00025 0.00026 15 4YZ -0.00005 0.00113 0.00134 -0.00096 -0.00026 16 2 C 1S 0.00007 -0.09110 -0.07899 -0.10905 -0.02142 17 2S -0.00041 0.17477 0.15537 0.21568 0.04453 18 2PX 0.00002 0.00861 -0.09542 0.04666 -0.16463 19 2PY 0.00013 -0.05524 -0.06302 0.02953 -0.06357 20 2PZ 0.00005 -0.00315 -0.00259 -0.00421 -0.00037 21 3S 0.00146 0.10760 0.11604 0.16481 0.04143 22 3PX 0.00017 0.00731 -0.00719 0.00923 -0.04199 23 3PY -0.00156 -0.00386 -0.00639 0.01166 -0.01232 24 3PZ -0.00025 -0.00036 0.00005 -0.00054 0.00007 25 4XX 0.00001 0.00206 -0.00632 0.00592 -0.00607 26 4YY 0.00009 0.00095 0.00375 -0.00686 0.00305 27 4ZZ -0.00018 -0.00985 -0.00795 -0.01052 -0.00166 28 4XY 0.00001 0.00279 0.00720 0.00138 0.00424 29 4XZ -0.00004 -0.00025 0.00050 -0.00081 0.00034 30 4YZ 0.00007 0.00029 0.00051 0.00005 0.00033 31 3 C 1S 0.00008 -0.08132 0.06762 -0.12226 0.08774 32 2S 0.00017 0.15289 -0.13152 0.23736 -0.17859 33 2PX 0.00003 -0.02690 -0.06188 -0.04251 0.03719 34 2PY 0.00012 -0.03465 0.04316 0.04052 -0.10317 35 2PZ 0.00004 0.00404 0.00024 0.00495 -0.01864 36 3S -0.00198 0.11454 -0.11027 0.21380 -0.17825 37 3PX 0.00010 -0.00508 -0.00857 -0.00972 0.00933 38 3PY 0.00114 -0.00859 0.00555 0.00668 -0.03315 39 3PZ 0.00005 0.00357 -0.00341 0.00299 -0.00798 40 4XX 0.00001 0.00149 0.00843 0.00240 0.00446 41 4YY -0.00010 0.00055 -0.00522 -0.00855 0.00997 42 4ZZ -0.00007 -0.00688 0.00317 -0.00605 0.00043 43 4XY -0.00003 -0.00087 0.00472 -0.00114 -0.00522 44 4XZ -0.00001 -0.00067 -0.00002 -0.00060 -0.00046 45 4YZ -0.00002 0.00006 -0.00031 0.00000 0.00164 46 4 C 1S 0.00038 -0.08253 0.12801 0.00784 -0.11646 47 2S -0.00079 0.15698 -0.24688 -0.01599 0.23811 48 2PX 0.00018 -0.05366 0.02172 0.02633 0.07058 49 2PY -0.00001 0.00632 -0.01244 0.07612 -0.04880 50 2PZ 0.00010 0.01794 -0.01663 -0.01195 -0.01950 51 3S 0.00397 0.10337 -0.22041 -0.01080 0.23172 52 3PX 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0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 127 2S -0.00005 0.00092 -0.00002 0.00000 -0.00001 128 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22061 102 2S 0.12229 0.18007 103 3PX 0.00000 0.00000 0.00056 104 3PY 0.00000 0.00000 0.00000 0.00012 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 117 2S 0.00004 0.00085 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 122 2S 0.00016 0.00227 0.00000 -0.00001 -0.00001 123 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21718 107 2S 0.11526 0.16069 108 3PX 0.00000 0.00000 0.00014 109 3PY 0.00000 0.00000 0.00000 0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 111 11 H 1S -0.00048 -0.00684 0.00004 0.00000 0.00004 112 2S -0.00720 -0.01950 0.00021 -0.00001 0.00002 113 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00008 0.00029 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 117 2S 0.00039 0.00525 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00057 0.00000 0.00000 0.00000 122 2S 0.00040 0.00543 0.00001 0.00000 0.00000 123 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 127 2S 0.00034 0.00373 0.00000 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21991 112 2S 0.12224 0.18150 113 3PX 0.00000 0.00000 0.00041 114 3PY 0.00000 0.00000 0.00000 0.00013 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 116 12 H 1S 0.00000 -0.00018 0.00000 0.00000 0.00000 117 2S -0.00027 -0.00032 -0.00003 0.00000 -0.00002 118 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00001 0.00024 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00003 -0.00111 0.00000 0.00000 0.00000 127 2S -0.00112 -0.00387 -0.00002 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22027 117 2S 0.12280 0.18133 118 3PX 0.00000 0.00000 0.00016 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 121 13 H 1S 0.00000 0.00050 0.00000 0.00000 0.00000 122 2S 0.00048 0.00606 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 127 2S 0.00029 0.00232 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21828 122 2S 0.12139 0.17531 123 3PX 0.00000 0.00000 0.00017 124 3PY 0.00000 0.00000 0.00000 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21665 127 2S 0.11585 0.16177 128 3PX 0.00000 0.00000 0.00019 129 3PY 0.00000 0.00000 0.00000 0.00018 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.71468 3 2PX 0.74627 4 2PY 0.71235 5 2PZ 0.56856 6 3S 0.54123 7 3PX 0.18625 8 3PY 0.20785 9 3PZ 0.41971 10 4XX 0.00225 11 4YY -0.00073 12 4ZZ -0.02427 13 4XY 0.01265 14 4XZ 0.00299 15 4YZ 0.00510 16 2 C 1S 1.99198 17 2S 0.71986 18 2PX 0.71669 19 2PY 0.75031 20 2PZ 0.53879 21 3S 0.52981 22 3PX 0.17738 23 3PY 0.21535 24 3PZ 0.41675 25 4XX 0.00054 26 4YY -0.00058 27 4ZZ -0.02458 28 4XY 0.01089 29 4XZ 0.00488 30 4YZ 0.00346 31 3 C 1S 1.99224 32 2S 0.68817 33 2PX 0.67819 34 2PY 0.67264 35 2PZ 0.71364 36 3S 0.60935 37 3PX 0.25718 38 3PY 0.28201 39 3PZ 0.32191 40 4XX -0.00263 41 4YY -0.00659 42 4ZZ -0.00967 43 4XY 0.00649 44 4XZ 0.00596 45 4YZ 0.00919 46 4 C 1S 1.99229 47 2S 0.69116 48 2PX 0.71467 49 2PY 0.63197 50 2PZ 0.72209 51 3S 0.60217 52 3PX 0.25739 53 3PY 0.27617 54 3PZ 0.30347 55 4XX -0.00213 56 4YY -0.00719 57 4ZZ -0.00625 58 4XY 0.00722 59 4XZ 0.00612 60 4YZ 0.00494 61 5 C 1S 1.99237 62 2S 0.70517 63 2PX 0.74607 64 2PY 0.55800 65 2PZ 0.72690 66 3S 0.59201 67 3PX 0.18117 68 3PY 0.40233 69 3PZ 0.20905 70 4XX -0.00275 71 4YY -0.01850 72 4ZZ -0.00367 73 4XY 0.00724 74 4XZ 0.00952 75 4YZ 0.00515 76 6 C 1S 1.99211 77 2S 0.69852 78 2PX 0.74961 79 2PY 0.62603 80 2PZ 0.68019 81 3S 0.55418 82 3PX 0.22133 83 3PY 0.35006 84 3PZ 0.24915 85 4XX -0.00677 86 4YY -0.01079 87 4ZZ -0.00469 88 4XY 0.00822 89 4XZ 0.00606 90 4YZ 0.00570 91 7 H 1S 0.53141 92 2S 0.35172 93 3PX 0.00262 94 3PY 0.00417 95 3PZ 0.00510 96 8 H 1S 0.53540 97 2S 0.36420 98 3PX 0.00302 99 3PY 0.00710 100 3PZ 0.00256 101 9 H 1S 0.53597 102 2S 0.37071 103 3PX 0.00830 104 3PY 0.00189 105 3PZ 0.00267 106 10 H 1S 0.53247 107 2S 0.34505 108 3PX 0.00217 109 3PY 0.00247 110 3PZ 0.00721 111 11 H 1S 0.53656 112 2S 0.35685 113 3PX 0.00664 114 3PY 0.00204 115 3PZ 0.00308 116 12 H 1S 0.53679 117 2S 0.36002 118 3PX 0.00234 119 3PY 0.00308 120 3PZ 0.00717 121 13 H 1S 0.53217 122 2S 0.36753 123 3PX 0.00240 124 3PY 0.00309 125 3PZ 0.00742 126 14 H 1S 0.52992 127 2S 0.33510 128 3PX 0.00298 129 3PY 0.00305 130 3PZ 0.00600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878483 0.652715 -0.035352 -0.005546 -0.059821 0.399569 2 C 0.652715 4.913506 0.391926 -0.032235 -0.033820 -0.061978 3 C -0.035352 0.391926 5.058016 0.354801 -0.088278 -0.064314 4 C -0.005546 -0.032235 0.354801 4.973265 0.377596 -0.055862 5 C -0.059821 -0.033820 -0.088278 0.377596 5.013688 0.595497 6 C 0.399569 -0.061978 -0.064314 -0.055862 0.595497 5.011331 7 H 0.000532 -0.036956 0.356820 -0.030345 0.008210 0.003131 8 H -0.038848 0.355334 -0.049254 0.003665 0.003175 0.007983 9 H 0.359289 -0.054841 0.003966 -0.000527 0.007533 -0.040651 10 H 0.000811 -0.001554 -0.033042 0.372732 -0.034348 -0.003045 11 H -0.000144 0.002704 -0.042961 0.353150 -0.024259 0.007127 12 H -0.009635 -0.002643 -0.007891 -0.069762 0.391406 -0.056552 13 H -0.055328 -0.005505 -0.000063 -0.013169 -0.041542 0.374495 14 H 0.000164 -0.035143 0.373719 -0.033692 -0.004969 0.002171 7 8 9 10 11 12 1 C 0.000532 -0.038848 0.359289 0.000811 -0.000144 -0.009635 2 C -0.036956 0.355334 -0.054841 -0.001554 0.002704 -0.002643 3 C 0.356820 -0.049254 0.003966 -0.033042 -0.042961 -0.007891 4 C -0.030345 0.003665 -0.000527 0.372732 0.353150 -0.069762 5 C 0.008210 0.003175 0.007533 -0.034348 -0.024259 0.391406 6 C 0.003131 0.007983 -0.040651 -0.003045 0.007127 -0.056552 7 H 0.630836 0.000828 -0.000030 -0.004762 0.003165 0.000536 8 H 0.000828 0.633768 -0.004757 -0.000052 -0.000055 0.000009 9 H -0.000030 -0.004757 0.646131 0.000012 0.000024 0.000941 10 H -0.004762 -0.000052 0.000012 0.609123 -0.033406 0.006106 11 H 0.003165 -0.000055 0.000024 -0.033406 0.646614 -0.000842 12 H 0.000536 0.000009 0.000941 0.006106 -0.000842 0.648018 13 H 0.000478 -0.000203 0.002554 0.006435 0.000260 0.007040 14 H -0.037435 0.000699 -0.000105 0.004374 -0.006205 0.002680 13 14 1 C -0.055328 0.000164 2 C -0.005505 -0.035143 3 C -0.000063 0.373719 4 C -0.013169 -0.033692 5 C -0.041542 -0.004969 6 C 0.374495 0.002171 7 H 0.000478 -0.037435 8 H -0.000203 0.000699 9 H 0.002554 -0.000105 10 H 0.006435 0.004374 11 H 0.000260 -0.006205 12 H 0.007040 0.002680 13 H 0.637222 -0.000060 14 H -0.000060 0.610850 Mulliken charges: 1 1 C -0.086891 2 C -0.051510 3 C -0.218094 4 C -0.194072 5 C -0.110069 6 C -0.118900 7 H 0.104991 8 H 0.087709 9 H 0.080462 10 H 0.110616 11 H 0.094828 12 H 0.090590 13 H 0.087387 14 H 0.122952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006429 2 C 0.036199 3 C 0.009849 4 C 0.011372 5 C -0.019478 6 C -0.031513 Electronic spatial extent (au): = 486.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5429 Y= 1.5188 Z= -0.3925 Tot= 1.6600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5716 YY= -38.3263 ZZ= -36.7179 XY= -0.3877 XZ= 0.3262 YZ= 1.0530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3004 YY= -1.4544 ZZ= 0.1540 XY= -0.3877 XZ= 0.3262 YZ= 1.0530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2979 YYY= 10.9540 ZZZ= -0.8623 XYY= 0.3034 XXY= 2.5247 XXZ= -0.4087 XZZ= 2.4407 YZZ= -0.6267 YYZ= -2.1997 XYZ= -0.1451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.4639 YYYY= -272.7104 ZZZZ= -78.4402 XXXY= -3.0846 XXXZ= 2.2738 YYYX= -4.4080 YYYZ= 4.0540 ZZZX= 0.1014 ZZZY= 2.0152 XXYY= -100.9100 XXZZ= -69.5318 YYZZ= -56.7860 XXYZ= 1.2933 YYXZ= 0.1618 ZZXY= 1.9700 N-N= 2.208565433583D+02 E-N=-9.811874335502D+02 KE= 2.310377148720D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.202486 15.886350 2 O -10.201252 15.882400 3 O -10.200407 15.887337 4 O -10.196188 15.883641 5 O -10.178583 15.883705 6 O -10.172314 15.883483 7 O -0.846050 1.390390 8 O -0.742880 1.505351 9 O -0.727092 1.530627 10 O -0.610105 1.453707 11 O -0.573665 1.361953 12 O -0.521816 1.118699 13 O -0.475817 1.020568 14 O -0.441571 1.059223 15 O -0.427922 1.136829 16 O -0.400766 1.283565 17 O -0.386099 1.173110 18 O -0.354058 1.272354 19 O -0.346490 1.149530 20 O -0.336020 1.338534 21 O -0.255502 1.164817 22 O -0.193878 1.252687 23 V -0.038539 1.416116 24 V 0.019932 1.327601 25 V 0.102987 0.943406 26 V 0.121310 0.895640 27 V 0.134566 0.983173 28 V 0.154252 1.275873 29 V 0.166121 1.200693 30 V 0.173906 1.225937 31 V 0.180016 1.146103 32 V 0.199497 1.114246 33 V 0.207944 1.289289 34 V 0.228436 1.389733 35 V 0.302582 1.626991 36 V 0.344455 1.458532 37 V 0.345934 1.538985 38 V 0.399449 1.459024 39 V 0.501850 1.574506 40 V 0.529401 1.847713 41 V 0.546998 2.036729 42 V 0.562232 1.855536 43 V 0.570233 2.176294 44 V 0.581598 1.862510 45 V 0.596509 2.076158 46 V 0.613785 2.075244 47 V 0.643068 2.212927 48 V 0.658964 2.234905 49 V 0.667644 2.405403 50 V 0.683733 2.507533 51 V 0.730101 2.139138 52 V 0.749649 2.252492 53 V 0.795129 2.532862 54 V 0.825906 2.595701 55 V 0.832157 2.570242 56 V 0.836903 2.513467 57 V 0.853294 2.397481 58 V 0.871930 2.532026 59 V 0.890538 2.499426 60 V 0.897570 2.382452 61 V 0.910989 2.344575 62 V 0.919180 2.393395 63 V 0.938088 2.420566 64 V 1.014476 2.236652 65 V 1.060449 2.042295 66 V 1.108722 2.207069 67 V 1.197680 2.293820 68 V 1.250107 2.296875 69 V 1.313108 2.384108 70 V 1.385154 2.423083 71 V 1.440821 2.576859 72 V 1.522712 2.568519 73 V 1.572633 2.676251 74 V 1.587071 2.611727 75 V 1.649413 2.848804 76 V 1.660275 2.691762 77 V 1.718611 2.863409 78 V 1.776459 2.937983 79 V 1.822026 2.984292 80 V 1.848837 3.074345 81 V 1.859697 2.995522 82 V 1.907773 3.191286 83 V 1.928987 3.171263 84 V 1.987689 3.307705 85 V 2.015920 3.209923 86 V 2.037677 3.267295 87 V 2.072822 3.277807 88 V 2.096151 3.258091 89 V 2.119874 3.257392 90 V 2.127921 3.237736 91 V 2.171551 3.340684 92 V 2.241066 3.356124 93 V 2.246482 3.200816 94 V 2.268330 3.499478 95 V 2.309394 3.358584 96 V 2.327289 3.450893 97 V 2.365530 3.545373 98 V 2.409861 3.425537 99 V 2.435510 3.482080 100 V 2.463158 3.609585 101 V 2.475803 3.600031 102 V 2.483473 3.614253 103 V 2.532313 3.602889 104 V 2.544465 3.631272 105 V 2.611523 3.704879 106 V 2.629196 3.704045 107 V 2.652374 3.729431 108 V 2.724070 4.085657 109 V 2.745224 3.972987 110 V 2.770463 4.063220 111 V 2.792362 4.024137 112 V 2.836750 4.080426 113 V 2.869752 4.133463 114 V 2.899357 4.233398 115 V 2.944526 4.252017 116 V 3.124801 4.663304 117 V 3.227059 4.968184 118 V 3.278349 4.917919 119 V 3.302498 4.978616 120 V 3.406930 5.030342 121 V 3.433710 5.229256 122 V 3.464016 5.111154 123 V 3.489804 5.150485 124 V 3.582615 5.490635 125 V 4.190470 10.009698 126 V 4.329324 10.196565 127 V 4.369333 9.942754 128 V 4.553684 10.237096 129 V 4.600141 10.185089 130 V 4.683316 10.330462 Total kinetic energy from orbitals= 2.310377148720D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001381 -0.000027805 -0.000012241 2 6 -0.000031558 0.000031570 0.000006722 3 6 0.000018800 -0.000014639 -0.000004761 4 6 0.000020634 0.000008369 0.000001319 5 6 -0.000038854 -0.000022079 -0.000023416 6 6 0.000032314 0.000006584 0.000025946 7 1 -0.000003864 0.000005783 -0.000001569 8 1 0.000004220 -0.000000910 0.000001113 9 1 -0.000000017 0.000007720 -0.000002602 10 1 0.000001386 0.000005217 0.000003723 11 1 -0.000001357 -0.000004103 0.000001820 12 1 0.000015107 0.000005421 0.000002578 13 1 -0.000007931 -0.000004626 0.000000900 14 1 -0.000007500 0.000003497 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038854 RMS 0.000014620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021533 RMS 0.000006879 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 --- 0.00443 0.01197 0.01387 0.01864 0.02221 Eigenvalues --- 0.02936 0.03494 0.04783 0.05442 0.05754 Eigenvalues --- 0.06449 0.07035 0.07935 0.09710 0.10782 Eigenvalues --- 0.12130 0.12686 0.15256 0.15968 0.16546 Eigenvalues --- 0.19156 0.21996 0.22970 0.28472 0.32185 Eigenvalues --- 0.33627 0.33935 0.34143 0.34257 0.34343 Eigenvalues --- 0.34366 0.34607 0.34626 0.34790 0.47593 Eigenvalues --- 0.51189 RFO step: Lambda=-2.46418809D-08 EMin= 4.43100435D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010794 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57363 0.00001 0.00000 0.00002 0.00002 2.57365 R2 2.78102 0.00000 0.00000 0.00001 0.00001 2.78104 R3 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 R4 2.89580 0.00002 0.00000 0.00007 0.00007 2.89586 R5 2.06318 0.00000 0.00000 -0.00001 -0.00001 2.06318 R6 3.04381 0.00001 0.00000 0.00003 0.00003 3.04385 R7 2.07964 0.00000 0.00000 0.00001 0.00001 2.07965 R8 2.07440 0.00000 0.00000 0.00000 0.00000 2.07439 R9 2.81617 0.00001 0.00000 0.00003 0.00003 2.81621 R10 2.06898 0.00000 0.00000 -0.00001 -0.00001 2.06897 R11 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R12 2.58418 -0.00002 0.00000 -0.00004 -0.00004 2.58414 R13 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 R14 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 A1 1.92795 0.00001 0.00000 0.00005 0.00005 1.92800 A2 2.11364 -0.00001 0.00000 -0.00007 -0.00007 2.11357 A3 2.21883 0.00001 0.00000 0.00004 0.00004 2.21887 A4 2.20751 -0.00002 0.00000 -0.00006 -0.00006 2.20745 A5 2.07746 0.00001 0.00000 0.00006 0.00006 2.07751 A6 1.99615 0.00000 0.00000 0.00000 0.00000 1.99614 A7 2.01170 0.00001 0.00000 0.00005 0.00005 2.01175 A8 1.91164 0.00000 0.00000 -0.00004 -0.00004 1.91160 A9 1.88253 -0.00001 0.00000 -0.00007 -0.00007 1.88246 A10 1.94639 0.00000 0.00000 0.00003 0.00003 1.94642 A11 1.85779 0.00000 0.00000 0.00003 0.00003 1.85783 A12 1.84432 0.00000 0.00000 -0.00001 -0.00001 1.84431 A13 1.68918 0.00000 0.00000 -0.00002 -0.00002 1.68917 A14 1.91074 -0.00001 0.00000 -0.00003 -0.00003 1.91071 A15 1.91864 0.00001 0.00000 0.00005 0.00005 1.91869 A16 1.96929 0.00000 0.00000 0.00004 0.00004 1.96933 A17 2.05457 0.00000 0.00000 -0.00005 -0.00005 2.05452 A18 1.90739 0.00000 0.00000 0.00000 0.00000 1.90739 A19 1.98823 0.00001 0.00000 0.00007 0.00007 1.98831 A20 1.95411 -0.00002 0.00000 -0.00016 -0.00016 1.95395 A21 2.01134 0.00001 0.00000 0.00007 0.00007 2.01141 A22 1.88999 0.00001 0.00000 0.00010 0.00010 1.89009 A23 2.01971 -0.00001 0.00000 -0.00005 -0.00005 2.01966 A24 2.08284 0.00000 0.00000 0.00005 0.00005 2.08288 D1 -0.09270 0.00000 0.00000 0.00009 0.00009 -0.09262 D2 2.97554 0.00001 0.00000 0.00009 0.00009 2.97563 D3 -3.02209 0.00000 0.00000 0.00002 0.00002 -3.02207 D4 0.04616 0.00000 0.00000 0.00002 0.00002 0.04618 D5 0.70487 -0.00001 0.00000 -0.00017 -0.00017 0.70470 D6 -1.68714 -0.00001 0.00000 -0.00030 -0.00030 -1.68744 D7 -2.66489 0.00000 0.00000 -0.00012 -0.00012 -2.66501 D8 1.22628 -0.00001 0.00000 -0.00025 -0.00025 1.22603 D9 0.02281 0.00000 0.00000 0.00005 0.00005 0.02287 D10 2.23430 0.00001 0.00000 0.00010 0.00010 2.23440 D11 -2.04968 0.00000 0.00000 0.00003 0.00003 -2.04965 D12 -3.04838 0.00000 0.00000 0.00005 0.00005 -3.04833 D13 -0.83690 0.00000 0.00000 0.00009 0.00009 -0.83680 D14 1.16231 0.00000 0.00000 0.00003 0.00003 1.16234 D15 -0.48552 0.00000 0.00000 -0.00005 -0.00005 -0.48558 D16 1.55939 0.00000 0.00000 -0.00003 -0.00003 1.55936 D17 -2.62839 0.00000 0.00000 -0.00001 -0.00001 -2.62840 D18 -2.67923 0.00000 0.00000 -0.00006 -0.00006 -2.67930 D19 -0.63432 0.00000 0.00000 -0.00004 -0.00004 -0.63436 D20 1.46109 0.00000 0.00000 -0.00002 -0.00002 1.46107 D21 1.60067 0.00000 0.00000 -0.00009 -0.00009 1.60058 D22 -2.63760 0.00000 0.00000 -0.00006 -0.00006 -2.63767 D23 -0.54219 0.00000 0.00000 -0.00005 -0.00005 -0.54224 D24 1.23719 -0.00001 0.00000 -0.00005 -0.00005 1.23714 D25 -1.08387 -0.00001 0.00000 -0.00007 -0.00007 -1.08394 D26 -0.76090 0.00000 0.00000 -0.00002 -0.00002 -0.76092 D27 -3.08196 0.00000 0.00000 -0.00004 -0.00004 -3.08200 D28 -3.00813 0.00000 0.00000 -0.00002 -0.00002 -3.00815 D29 0.95399 0.00000 0.00000 -0.00003 -0.00003 0.95396 D30 -1.46008 0.00001 0.00000 0.00016 0.00016 -1.45992 D31 0.90031 0.00001 0.00000 0.00025 0.00025 0.90056 D32 0.83340 0.00000 0.00000 0.00007 0.00007 0.83347 D33 -3.08939 0.00000 0.00000 0.00015 0.00015 -3.08924 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.232112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3619 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4717 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.6107 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4903 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0959 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3675 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0939 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4634 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.1026 -DE/DX = 0.0 ! ! A3 A(6,1,9) 127.1294 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.4809 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0294 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.3707 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2617 -DE/DX = 0.0 ! ! A8 A(2,3,7) 109.5291 -DE/DX = 0.0 ! ! A9 A(2,3,14) 107.8612 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.5201 -DE/DX = 0.0 ! ! A11 A(4,3,14) 106.4437 -DE/DX = 0.0 ! ! A12 A(7,3,14) 105.6718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 96.7832 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4774 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.9301 -DE/DX = 0.0 ! ! A16 A(5,4,10) 112.8321 -DE/DX = 0.0 ! ! A17 A(5,4,11) 117.7182 -DE/DX = 0.0 ! ! A18 A(10,4,11) 109.2854 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.9174 -DE/DX = 0.0 ! ! A20 A(4,5,12) 111.9623 -DE/DX = 0.0 ! ! A21 A(6,5,12) 115.2411 -DE/DX = 0.0 ! ! A22 A(1,6,5) 108.2885 -DE/DX = 0.0 ! ! A23 A(1,6,13) 115.7208 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.3377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -5.3116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.4861 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -173.153 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 2.6447 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 40.3861 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -96.6662 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -152.6871 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) 70.2606 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.3071 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 128.0158 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -117.4382 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -174.6594 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -47.9506 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 66.5954 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -27.8185 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 89.3465 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -150.5954 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -153.5087 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -36.3437 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 83.7144 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 91.7116 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -151.1234 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) -31.0653 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 70.8859 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -62.1012 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -43.5963 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) -176.5834 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -172.3531 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) 54.6598 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -83.6565 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 51.5842 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 47.7502 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -177.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543349 0.042377 0.023447 2 6 0 -0.717554 1.125208 0.041639 3 6 0 0.812431 1.105711 -0.041945 4 6 0 1.473890 -0.354873 -0.195494 5 6 0 0.391712 -1.111679 0.495155 6 6 0 -0.772974 -1.188192 -0.217357 7 1 0 1.145946 1.785861 -0.840229 8 1 0 -1.155414 2.125286 0.052969 9 1 0 -2.626125 0.160599 -0.022989 10 1 0 1.558027 -0.607719 -1.257429 11 1 0 2.471221 -0.362896 0.258593 12 1 0 0.280471 -0.805290 1.539356 13 1 0 -0.745098 -1.535647 -1.254446 14 1 0 1.206027 1.528504 0.891502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361907 0.000000 3 C 2.585470 1.532390 0.000000 4 C 3.051143 2.655052 1.610718 0.000000 5 C 2.301915 2.537678 2.319978 1.490255 0.000000 6 C 1.471654 2.328512 2.793970 2.396518 1.367487 7 H 3.319334 2.164899 1.100497 2.259640 3.278393 8 H 2.118933 1.091790 2.218323 3.623005 3.614840 9 H 1.090200 2.139460 3.566127 4.135891 3.315796 10 H 3.417865 3.141478 2.229161 1.094859 2.164675 11 H 4.041820 3.525593 2.235780 1.095869 2.222835 12 H 2.518499 2.639324 2.536813 2.153330 1.093894 13 H 2.181828 2.959855 3.297397 2.727547 2.129129 14 H 3.243634 2.141280 1.097723 2.190986 2.791194 6 7 8 9 10 6 C 0.000000 7 H 3.593774 0.000000 8 H 3.346412 2.491841 0.000000 9 H 2.300258 4.187825 2.455352 0.000000 10 H 2.617683 2.464364 4.068073 4.429592 0.000000 11 H 3.381190 2.753347 4.402932 5.131888 1.786668 12 H 2.083843 3.622918 3.585999 3.438337 3.081102 13 H 1.094100 3.844482 3.908980 2.816381 2.483031 14 H 3.539273 1.751780 2.575983 4.170473 3.050452 11 12 13 14 11 H 0.000000 12 H 2.575937 0.000000 13 H 3.742905 3.064399 0.000000 14 H 2.361924 2.592868 4.219123 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543349 0.042378 0.023447 2 6 0 -0.717553 1.125208 0.041639 3 6 0 0.812432 1.105710 -0.041945 4 6 0 1.473890 -0.354874 -0.195494 5 6 0 0.391711 -1.111679 0.495155 6 6 0 -0.772975 -1.188192 -0.217357 7 1 0 1.145947 1.785860 -0.840229 8 1 0 -1.155412 2.125287 0.052969 9 1 0 -2.626125 0.160601 -0.022989 10 1 0 1.558027 -0.607720 -1.257429 11 1 0 2.471221 -0.362898 0.258593 12 1 0 0.280471 -0.805290 1.539356 13 1 0 -0.745099 -1.535647 -1.254446 14 1 0 1.206028 1.528503 0.891502 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7463813 4.6293626 2.8904704 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d,p)|C6H8|HRC115|29-J an-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.543349,0.04 2377,0.023447|C,-0.717554,1.125208,0.041639|C,0.812431,1.105711,-0.041 945|C,1.47389,-0.354873,-0.195494|C,0.391712,-1.111679,0.495155|C,-0.7 72974,-1.188192,-0.217357|H,1.145946,1.785861,-0.840229|H,-1.155414,2. 125286,0.052969|H,-2.626125,0.160599,-0.022989|H,1.558027,-0.607719,-1 .257429|H,2.471221,-0.362896,0.258593|H,0.280471,-0.80529,1.539356|H,- 0.745098,-1.535647,-1.254446|H,1.206027,1.528504,0.891502||Version=EM6 4W-G09RevD.01|State=1-A|HF=-233.3331445|RMSD=4.191e-009|RMSF=1.462e-00 5|Dipole=0.2135767,0.5975543,-0.1544256|Quadrupole=0.9667816,-1.081312 9,0.1145313,-0.2882424,0.2424941,0.7828991|PG=C01 [X(C6H8)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 13:47:00 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_hexaofb3pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.543349,0.042377,0.023447 C,0,-0.717554,1.125208,0.041639 C,0,0.812431,1.105711,-0.041945 C,0,1.47389,-0.354873,-0.195494 C,0,0.391712,-1.111679,0.495155 C,0,-0.772974,-1.188192,-0.217357 H,0,1.145946,1.785861,-0.840229 H,0,-1.155414,2.125286,0.052969 H,0,-2.626125,0.160599,-0.022989 H,0,1.558027,-0.607719,-1.257429 H,0,2.471221,-0.362896,0.258593 H,0,0.280471,-0.80529,1.539356 H,0,-0.745098,-1.535647,-1.254446 H,0,1.206027,1.528504,0.891502 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3619 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4717 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5324 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.6107 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1005 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4903 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3675 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.4634 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.1026 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 127.1294 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 126.4809 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0294 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.3707 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2617 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 109.5291 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 107.8612 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.5201 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 106.4437 calculate D2E/DX2 analytically ! ! A12 A(7,3,14) 105.6718 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 96.7832 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4774 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.9301 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 112.8321 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 117.7182 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 109.2854 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.9174 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 111.9623 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 115.2411 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 108.2885 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 115.7208 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.3377 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -5.3116 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.4861 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -173.153 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 2.6447 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 40.3861 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -96.6662 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -152.6871 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,13) 70.2606 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.3071 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 128.0158 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -117.4382 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -174.6594 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,7) -47.9506 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 66.5954 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -27.8185 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 89.3465 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -150.5954 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -153.5087 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -36.3437 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,11) 83.7144 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 91.7116 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -151.1234 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) -31.0653 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 70.8859 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,12) -62.1012 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -43.5963 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) -176.5834 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -172.3531 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) 54.6598 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -83.6565 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) 51.5842 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 47.7502 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -177.0091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543349 0.042377 0.023447 2 6 0 -0.717554 1.125208 0.041639 3 6 0 0.812431 1.105711 -0.041945 4 6 0 1.473890 -0.354873 -0.195494 5 6 0 0.391712 -1.111679 0.495155 6 6 0 -0.772974 -1.188192 -0.217357 7 1 0 1.145946 1.785861 -0.840229 8 1 0 -1.155414 2.125286 0.052969 9 1 0 -2.626125 0.160599 -0.022989 10 1 0 1.558027 -0.607719 -1.257429 11 1 0 2.471221 -0.362896 0.258593 12 1 0 0.280471 -0.805290 1.539356 13 1 0 -0.745098 -1.535647 -1.254446 14 1 0 1.206027 1.528504 0.891502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361907 0.000000 3 C 2.585470 1.532390 0.000000 4 C 3.051143 2.655052 1.610718 0.000000 5 C 2.301915 2.537678 2.319978 1.490255 0.000000 6 C 1.471654 2.328512 2.793970 2.396518 1.367487 7 H 3.319334 2.164899 1.100497 2.259640 3.278393 8 H 2.118933 1.091790 2.218323 3.623005 3.614840 9 H 1.090200 2.139460 3.566127 4.135891 3.315796 10 H 3.417865 3.141478 2.229161 1.094859 2.164675 11 H 4.041820 3.525593 2.235780 1.095869 2.222835 12 H 2.518499 2.639324 2.536813 2.153330 1.093894 13 H 2.181828 2.959855 3.297397 2.727547 2.129129 14 H 3.243634 2.141280 1.097723 2.190986 2.791194 6 7 8 9 10 6 C 0.000000 7 H 3.593774 0.000000 8 H 3.346412 2.491841 0.000000 9 H 2.300258 4.187825 2.455352 0.000000 10 H 2.617683 2.464364 4.068073 4.429592 0.000000 11 H 3.381190 2.753347 4.402932 5.131888 1.786668 12 H 2.083843 3.622918 3.585999 3.438337 3.081102 13 H 1.094100 3.844482 3.908980 2.816381 2.483031 14 H 3.539273 1.751780 2.575983 4.170473 3.050452 11 12 13 14 11 H 0.000000 12 H 2.575937 0.000000 13 H 3.742905 3.064399 0.000000 14 H 2.361924 2.592868 4.219123 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543349 0.042378 0.023447 2 6 0 -0.717553 1.125208 0.041639 3 6 0 0.812432 1.105710 -0.041945 4 6 0 1.473890 -0.354874 -0.195494 5 6 0 0.391711 -1.111679 0.495155 6 6 0 -0.772975 -1.188192 -0.217357 7 1 0 1.145947 1.785860 -0.840229 8 1 0 -1.155412 2.125287 0.052969 9 1 0 -2.626125 0.160601 -0.022989 10 1 0 1.558027 -0.607720 -1.257429 11 1 0 2.471221 -0.362898 0.258593 12 1 0 0.280471 -0.805290 1.539356 13 1 0 -0.745099 -1.535647 -1.254446 14 1 0 1.206028 1.528503 0.891502 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7463813 4.6293626 2.8904704 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.916506498042 0.080082420908 0.044308537483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.916506498042 0.080082420908 0.044308537483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.916506498042 0.080082420908 0.044308537483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.916506498042 0.080082420908 0.044308537483 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.355978754792 2.126335428536 0.078686435292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.355978754792 2.126335428536 0.078686435292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.355978754792 2.126335428536 0.078686435292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.355978754792 2.126335428536 0.078686435292 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.535273858298 2.089489528743 -0.079264433799 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.535273858298 2.089489528743 -0.079264433799 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.535273858298 2.089489528743 -0.079264433799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.535273858298 2.089489528743 -0.079264433799 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.785248393661 -0.670615050814 -0.369429991777 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.785248393661 -0.670615050814 -0.369429991777 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.785248393661 -0.670615050814 -0.369429991777 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.785248393661 -0.670615050814 -0.369429991777 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.740227402154 -2.100769776009 0.935707472174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.740227402154 -2.100769776009 0.935707472174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.740227402154 -2.100769776009 0.935707472174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.740227402154 -2.100769776009 0.935707472174 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.460710264138 -2.245356938118 -0.410745074221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.460710264138 -2.245356938118 -0.410745074221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.460710264138 -2.245356938118 -0.410745074221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.460710264138 -2.245356938118 -0.410745074221 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.165526718316 3.374786341807 -1.587802570063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 2.165526718316 3.374786341807 -1.587802570063 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 2.165526718316 3.374786341807 -1.587802570063 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -2.183412991267 4.016209506497 0.100097032378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -2.183412991267 4.016209506497 0.100097032378 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -2.183412991267 4.016209506497 0.100097032378 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -4.962656453765 0.303490975065 -0.043442785224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -4.962656453765 0.303490975065 -0.043442785224 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -4.962656453765 0.303490975065 -0.043442785224 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 2.944243965758 -1.148424849610 -2.376196312703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 2.944243965758 -1.148424849610 -2.376196312703 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 2.944243965758 -1.148424849610 -2.376196312703 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 4.669930837485 -0.685777568220 0.488670078726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 4.669930837485 -0.685777568220 0.488670078726 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 4.669930837485 -0.685777568220 0.488670078726 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.530012759771 -1.521778337055 2.908961389859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.530012759771 -1.521778337055 2.908961389859 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.530012759771 -1.521778337055 2.908961389859 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -1.408032692072 -2.901951766408 -2.370559259649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -1.408032692072 -2.901951766408 -2.370559259649 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -1.408032692072 -2.901951766408 -2.370559259649 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 2.279063032932 2.888452018447 1.684694755765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 2.279063032932 2.888452018447 1.684694755765 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 2.279063032932 2.888452018447 1.684694755765 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8565433583 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 2.79D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\2hrc115_hexaofb3pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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(RB3LYP) = -233.333144479 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 9.61D+01 6.53D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 2.64D+01 1.01D+00. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 3.31D-01 7.96D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 5.18D-04 3.26D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 5.87D-07 9.07D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 4.08D-10 2.21D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 2.96D-13 7.52D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 2.22D-09 XBig12= 2.75D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 60.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20249 -10.20125 -10.20041 -10.19619 -10.17858 Alpha occ. eigenvalues -- -10.17231 -0.84605 -0.74288 -0.72709 -0.61010 Alpha occ. eigenvalues -- -0.57366 -0.52182 -0.47582 -0.44157 -0.42792 Alpha occ. eigenvalues -- -0.40077 -0.38610 -0.35406 -0.34649 -0.33602 Alpha occ. eigenvalues -- -0.25550 -0.19388 Alpha virt. eigenvalues -- -0.03854 0.01993 0.10299 0.12131 0.13457 Alpha virt. eigenvalues -- 0.15425 0.16612 0.17391 0.18002 0.19950 Alpha virt. eigenvalues -- 0.20794 0.22844 0.30258 0.34445 0.34593 Alpha virt. eigenvalues -- 0.39945 0.50185 0.52940 0.54700 0.56223 Alpha virt. eigenvalues -- 0.57023 0.58160 0.59651 0.61379 0.64307 Alpha virt. eigenvalues -- 0.65896 0.66764 0.68373 0.73010 0.74965 Alpha virt. eigenvalues -- 0.79513 0.82591 0.83216 0.83690 0.85329 Alpha virt. eigenvalues -- 0.87193 0.89054 0.89757 0.91099 0.91918 Alpha virt. eigenvalues -- 0.93809 1.01448 1.06045 1.10872 1.19768 Alpha virt. eigenvalues -- 1.25011 1.31311 1.38515 1.44082 1.52271 Alpha virt. eigenvalues -- 1.57263 1.58707 1.64941 1.66027 1.71861 Alpha virt. eigenvalues -- 1.77646 1.82203 1.84884 1.85970 1.90777 Alpha virt. eigenvalues -- 1.92899 1.98769 2.01592 2.03768 2.07282 Alpha virt. eigenvalues -- 2.09615 2.11987 2.12792 2.17155 2.24107 Alpha virt. eigenvalues -- 2.24648 2.26833 2.30939 2.32729 2.36553 Alpha virt. eigenvalues -- 2.40986 2.43551 2.46316 2.47580 2.48347 Alpha virt. eigenvalues -- 2.53231 2.54446 2.61152 2.62920 2.65237 Alpha virt. eigenvalues -- 2.72407 2.74522 2.77046 2.79236 2.83675 Alpha virt. eigenvalues -- 2.86975 2.89936 2.94453 3.12480 3.22706 Alpha virt. eigenvalues -- 3.27835 3.30250 3.40693 3.43371 3.46402 Alpha virt. eigenvalues -- 3.48980 3.58261 4.19047 4.32932 4.36933 Alpha virt. eigenvalues -- 4.55368 4.60014 4.68332 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20249 -10.20125 -10.20041 -10.19619 -10.17858 1 1 C 1S 0.00456 0.06927 0.00034 0.99042 -0.00046 2 2S 0.00020 0.00294 0.00010 0.04922 -0.00053 3 2PX -0.00005 -0.00019 0.00001 0.00027 -0.00014 4 2PY -0.00010 -0.00025 0.00008 -0.00006 0.00003 5 2PZ 0.00002 0.00000 0.00002 -0.00008 0.00000 6 3S -0.00048 0.00447 -0.00055 -0.01670 0.00148 7 3PX -0.00097 0.00217 -0.00069 -0.00374 0.00171 8 3PY 0.00105 0.00120 0.00061 -0.00035 -0.00105 9 3PZ 0.00005 0.00003 0.00004 0.00052 0.00007 10 4XX -0.00011 -0.00091 -0.00007 -0.00879 0.00005 11 4YY 0.00002 -0.00099 0.00001 -0.00909 -0.00003 12 4ZZ -0.00009 -0.00079 0.00003 -0.00934 -0.00018 13 4XY 0.00000 -0.00005 0.00002 0.00002 -0.00011 14 4XZ -0.00001 -0.00001 0.00001 0.00002 0.00012 15 4YZ 0.00000 -0.00002 0.00001 0.00001 0.00000 16 2 C 1S 0.08565 0.98667 0.00470 -0.06986 0.00002 17 2S 0.00394 0.04883 0.00031 -0.00397 -0.00030 18 2PX -0.00015 0.00014 -0.00013 0.00019 -0.00006 19 2PY 0.00003 0.00004 -0.00006 0.00024 0.00016 20 2PZ 0.00003 0.00003 0.00002 0.00002 -0.00004 21 3S 0.00444 -0.01514 -0.00088 0.00763 -0.00040 22 3PX 0.00357 -0.00118 0.00011 -0.00078 -0.00022 23 3PY -0.00076 0.00225 0.00073 -0.00307 -0.00081 24 3PZ -0.00016 0.00018 0.00004 -0.00021 -0.00003 25 4XX -0.00124 -0.00909 -0.00004 0.00036 0.00000 26 4YY -0.00088 -0.00886 -0.00001 0.00026 0.00004 27 4ZZ -0.00101 -0.00937 -0.00003 0.00053 -0.00015 28 4XY -0.00002 0.00008 0.00001 -0.00006 -0.00001 29 4XZ 0.00003 0.00001 0.00001 0.00002 -0.00002 30 4YZ 0.00001 0.00001 0.00001 0.00001 -0.00009 31 3 C 1S 0.98890 -0.08584 -0.03143 0.00148 0.00004 32 2S 0.04975 -0.00448 -0.00195 0.00012 -0.00054 33 2PX 0.00001 0.00021 -0.00003 0.00007 -0.00002 34 2PY 0.00007 0.00001 -0.00004 -0.00004 0.00007 35 2PZ 0.00011 0.00002 0.00002 0.00002 -0.00015 36 3S -0.01982 0.00566 0.00648 -0.00118 0.00171 37 3PX 0.00152 -0.00197 0.00109 0.00040 -0.00044 38 3PY 0.00117 -0.00121 -0.00276 0.00067 -0.00081 39 3PZ -0.00064 -0.00020 -0.00055 -0.00020 0.00164 40 4XX -0.00890 0.00027 0.00005 0.00003 -0.00014 41 4YY -0.00880 0.00062 -0.00003 0.00003 0.00005 42 4ZZ -0.00849 0.00058 0.00011 -0.00001 -0.00017 43 4XY 0.00012 0.00005 0.00011 -0.00002 0.00008 44 4XZ 0.00002 0.00003 0.00001 -0.00003 0.00001 45 4YZ -0.00008 -0.00001 -0.00001 0.00001 -0.00008 46 4 C 1S 0.03065 -0.00735 0.99262 0.00004 -0.00646 47 2S 0.00130 -0.00027 0.05007 -0.00004 -0.00051 48 2PX 0.00003 0.00006 -0.00022 -0.00005 0.00003 49 2PY 0.00006 -0.00006 0.00005 0.00004 0.00004 50 2PZ 0.00001 0.00002 -0.00001 -0.00001 -0.00001 51 3S 0.00361 -0.00153 -0.02077 0.00072 0.00509 52 3PX -0.00094 0.00054 0.00284 0.00021 -0.00201 53 3PY 0.00177 -0.00046 -0.00121 0.00002 -0.00126 54 3PZ 0.00009 -0.00028 -0.00074 0.00043 0.00035 55 4XX -0.00048 0.00009 -0.00854 -0.00002 -0.00012 56 4YY -0.00064 0.00011 -0.00897 0.00002 -0.00023 57 4ZZ -0.00040 0.00006 -0.00850 0.00001 -0.00011 58 4XY 0.00007 0.00003 0.00009 0.00000 -0.00013 59 4XZ 0.00002 0.00000 0.00009 -0.00002 0.00015 60 4YZ -0.00001 0.00000 0.00007 -0.00002 0.00011 61 5 C 1S -0.00002 -0.00012 0.00628 -0.00004 0.99147 62 2S -0.00041 -0.00018 0.00028 -0.00031 0.05034 63 2PX -0.00005 0.00001 -0.00003 0.00006 -0.00020 64 2PY -0.00002 -0.00002 -0.00005 0.00004 0.00073 65 2PZ 0.00002 -0.00003 0.00007 -0.00002 -0.00011 66 3S 0.00112 0.00112 0.00311 0.00088 -0.01976 67 3PX -0.00001 -0.00029 0.00278 -0.00105 0.00128 68 3PY 0.00052 0.00032 0.00136 -0.00011 -0.00339 69 3PZ -0.00009 -0.00035 -0.00066 -0.00034 0.00209 70 4XX -0.00016 0.00004 -0.00033 0.00005 -0.00884 71 4YY 0.00010 0.00002 -0.00026 -0.00003 -0.00908 72 4ZZ -0.00018 -0.00004 -0.00021 -0.00008 -0.00873 73 4XY 0.00000 -0.00002 -0.00010 -0.00011 0.00005 74 4XZ -0.00001 0.00004 0.00012 0.00007 0.00005 75 4YZ -0.00002 -0.00002 0.00011 0.00003 0.00012 76 6 C 1S -0.00007 0.00029 -0.00034 0.00646 0.05533 77 2S -0.00007 -0.00016 -0.00076 0.00028 0.00266 78 2PX -0.00003 0.00002 -0.00007 0.00006 -0.00007 79 2PY 0.00000 -0.00005 -0.00004 -0.00020 0.00010 80 2PZ 0.00002 0.00003 0.00001 -0.00004 -0.00015 81 3S 0.00069 -0.00070 0.00418 0.00309 0.00327 82 3PX -0.00043 -0.00024 0.00101 -0.00125 0.00248 83 3PY 0.00029 -0.00018 0.00094 0.00193 -0.00052 84 3PZ 0.00004 -0.00052 0.00058 -0.00008 0.00114 85 4XX 0.00000 -0.00006 -0.00010 -0.00033 -0.00067 86 4YY 0.00000 0.00006 -0.00021 -0.00042 -0.00058 87 4ZZ -0.00002 -0.00008 -0.00021 -0.00012 -0.00059 88 4XY -0.00004 0.00003 0.00008 0.00014 0.00010 89 4XZ 0.00004 -0.00004 0.00002 0.00001 -0.00013 90 4YZ 0.00000 -0.00002 -0.00001 -0.00010 0.00005 91 7 H 1S -0.00010 -0.00013 -0.00024 0.00001 0.00006 92 2S 0.00232 0.00010 -0.00033 -0.00017 0.00088 93 3PX 0.00004 -0.00004 -0.00002 0.00000 -0.00002 94 3PY 0.00013 0.00001 0.00006 -0.00001 -0.00004 95 3PZ -0.00022 0.00009 0.00004 -0.00001 0.00000 96 8 H 1S -0.00010 -0.00050 -0.00004 0.00005 0.00005 97 2S 0.00059 0.00134 -0.00004 0.00025 0.00057 98 3PX -0.00008 -0.00012 0.00001 0.00006 0.00003 99 3PY -0.00003 0.00025 0.00000 -0.00010 -0.00002 100 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00001 101 9 H 1S -0.00008 -0.00001 -0.00003 -0.00057 0.00006 102 2S -0.00025 0.00048 -0.00025 0.00102 0.00082 103 3PX 0.00003 0.00006 0.00001 -0.00029 0.00001 104 3PY -0.00002 -0.00001 -0.00004 0.00006 0.00003 105 3PZ 0.00000 0.00001 -0.00001 -0.00007 0.00000 106 10 H 1S -0.00023 0.00006 0.00004 0.00003 -0.00022 107 2S 0.00012 -0.00016 0.00267 0.00006 -0.00030 108 3PX 0.00000 0.00000 -0.00013 -0.00001 -0.00001 109 3PY 0.00002 -0.00001 -0.00002 0.00002 -0.00001 110 3PZ 0.00002 0.00000 -0.00025 -0.00001 0.00003 111 11 H 1S -0.00013 0.00006 -0.00010 -0.00007 -0.00012 112 2S -0.00001 0.00009 0.00214 -0.00025 0.00022 113 3PX 0.00000 -0.00003 0.00019 0.00000 0.00000 114 3PY -0.00002 0.00002 0.00005 0.00000 0.00003 115 3PZ -0.00001 0.00002 0.00021 0.00000 -0.00001 116 12 H 1S -0.00011 -0.00012 -0.00012 -0.00014 0.00009 117 2S 0.00003 0.00030 0.00018 0.00044 0.00249 118 3PX 0.00001 0.00000 0.00000 0.00001 -0.00012 119 3PY 0.00001 0.00000 0.00000 0.00002 0.00028 120 3PZ -0.00006 -0.00004 -0.00005 -0.00007 0.00017 121 13 H 1S 0.00000 -0.00006 -0.00016 -0.00019 -0.00009 122 2S -0.00004 -0.00017 -0.00018 0.00036 0.00029 123 3PX 0.00001 0.00001 -0.00007 -0.00001 0.00002 124 3PY -0.00001 -0.00001 -0.00004 0.00002 0.00004 125 3PZ 0.00000 0.00002 0.00003 0.00006 0.00003 126 14 H 1S 0.00004 -0.00013 -0.00021 0.00007 -0.00020 127 2S 0.00296 0.00040 0.00005 -0.00001 -0.00089 128 3PX 0.00002 -0.00009 -0.00002 -0.00001 0.00006 129 3PY 0.00001 0.00001 -0.00003 -0.00003 0.00011 130 3PZ 0.00024 -0.00009 -0.00003 0.00001 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -10.17231 -0.84605 -0.74288 -0.72709 -0.61010 1 1 C 1S -0.00666 -0.09257 -0.12697 -0.00422 -0.07839 2 2S -0.00047 0.17812 0.24971 0.00934 0.16079 3 2PX -0.00012 0.07049 0.04276 -0.00189 -0.04813 4 2PY 0.00011 0.00306 0.03098 0.10459 0.11266 5 2PZ 0.00002 -0.00612 -0.01049 0.00521 0.00012 6 3S 0.00379 0.11282 0.18582 0.00823 0.13183 7 3PX 0.00113 0.00750 0.00118 -0.00386 -0.02578 8 3PY -0.00214 0.00440 0.00717 0.01718 0.02400 9 3PZ -0.00038 -0.00008 -0.00265 -0.00136 -0.00281 10 4XX -0.00013 0.00121 -0.00340 -0.00040 -0.00341 11 4YY -0.00034 0.00125 0.00018 -0.00106 -0.00438 12 4ZZ -0.00005 -0.00986 -0.01249 -0.00044 -0.00671 13 4XY 0.00014 -0.00065 0.00166 0.01135 0.00689 14 4XZ -0.00003 -0.00053 -0.00057 0.00025 0.00026 15 4YZ -0.00005 0.00113 0.00134 -0.00096 -0.00026 16 2 C 1S 0.00007 -0.09110 -0.07899 -0.10905 -0.02142 17 2S -0.00041 0.17477 0.15537 0.21568 0.04453 18 2PX 0.00002 0.00861 -0.09542 0.04666 -0.16463 19 2PY 0.00013 -0.05524 -0.06302 0.02953 -0.06357 20 2PZ 0.00005 -0.00315 -0.00259 -0.00421 -0.00037 21 3S 0.00146 0.10760 0.11603 0.16481 0.04143 22 3PX 0.00017 0.00731 -0.00719 0.00923 -0.04199 23 3PY -0.00156 -0.00386 -0.00639 0.01166 -0.01232 24 3PZ -0.00025 -0.00036 0.00005 -0.00054 0.00007 25 4XX 0.00001 0.00206 -0.00632 0.00592 -0.00607 26 4YY 0.00009 0.00095 0.00375 -0.00686 0.00305 27 4ZZ -0.00018 -0.00985 -0.00795 -0.01052 -0.00166 28 4XY 0.00001 0.00279 0.00720 0.00138 0.00424 29 4XZ -0.00004 -0.00025 0.00050 -0.00081 0.00034 30 4YZ 0.00007 0.00029 0.00051 0.00005 0.00033 31 3 C 1S 0.00008 -0.08132 0.06762 -0.12226 0.08774 32 2S 0.00017 0.15289 -0.13152 0.23736 -0.17859 33 2PX 0.00003 -0.02690 -0.06188 -0.04251 0.03719 34 2PY 0.00012 -0.03465 0.04316 0.04052 -0.10317 35 2PZ 0.00004 0.00404 0.00024 0.00495 -0.01864 36 3S -0.00198 0.11454 -0.11027 0.21380 -0.17825 37 3PX 0.00010 -0.00508 -0.00857 -0.00972 0.00933 38 3PY 0.00114 -0.00859 0.00555 0.00668 -0.03315 39 3PZ 0.00005 0.00357 -0.00341 0.00299 -0.00798 40 4XX 0.00001 0.00149 0.00843 0.00240 0.00446 41 4YY -0.00010 0.00055 -0.00522 -0.00855 0.00997 42 4ZZ -0.00007 -0.00688 0.00317 -0.00605 0.00043 43 4XY -0.00003 -0.00087 0.00472 -0.00114 -0.00522 44 4XZ -0.00001 -0.00067 -0.00002 -0.00060 -0.00046 45 4YZ -0.00002 0.00006 -0.00031 0.00000 0.00164 46 4 C 1S 0.00038 -0.08253 0.12801 0.00784 -0.11646 47 2S -0.00079 0.15698 -0.24688 -0.01599 0.23811 48 2PX 0.00018 -0.05366 0.02172 0.02633 0.07058 49 2PY -0.00001 0.00632 -0.01244 0.07612 -0.04880 50 2PZ 0.00010 0.01794 -0.01663 -0.01195 -0.01950 51 3S 0.00397 0.10337 -0.22041 -0.01080 0.23172 52 3PX -0.00268 -0.00686 0.01012 0.00744 0.02486 53 3PY 0.00013 0.00465 -0.00777 0.01515 -0.01168 54 3PZ -0.00020 -0.00020 -0.00588 0.00162 -0.00319 55 4XX -0.00009 0.00091 0.00446 -0.00382 -0.00510 56 4YY -0.00020 -0.00105 0.00334 0.00600 -0.01219 57 4ZZ -0.00023 -0.00526 0.00621 -0.00087 -0.00078 58 4XY 0.00007 0.00025 0.00040 -0.00858 0.00161 59 4XZ -0.00006 -0.00384 0.00274 0.00266 0.00208 60 4YZ -0.00001 -0.00066 -0.00007 0.00270 0.00020 61 5 C 1S -0.05556 -0.10020 0.05037 0.10285 0.03225 62 2S -0.00276 0.18391 -0.09838 -0.19926 -0.06387 63 2PX 0.00015 -0.02842 -0.08399 0.06499 0.14851 64 2PY 0.00002 0.04776 -0.03770 0.00006 0.03281 65 2PZ 0.00012 -0.04414 0.01781 0.04211 0.00012 66 3S 0.00334 0.14123 -0.07295 -0.15918 -0.06736 67 3PX -0.00255 -0.00381 -0.00790 0.00763 0.03384 68 3PY -0.00071 0.01796 -0.00353 -0.00601 0.00328 69 3PZ -0.00039 -0.00663 0.00310 0.00316 -0.00098 70 4XX 0.00027 0.00068 0.00241 -0.00125 0.00209 71 4YY 0.00049 -0.00525 0.00087 0.01085 0.00385 72 4ZZ 0.00041 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129 130 126 14 H 1S 0.21665 127 2S 0.11585 0.16177 128 3PX 0.00000 0.00000 0.00019 129 3PY 0.00000 0.00000 0.00000 0.00018 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.71468 3 2PX 0.74627 4 2PY 0.71235 5 2PZ 0.56856 6 3S 0.54123 7 3PX 0.18625 8 3PY 0.20785 9 3PZ 0.41971 10 4XX 0.00225 11 4YY -0.00073 12 4ZZ -0.02427 13 4XY 0.01265 14 4XZ 0.00299 15 4YZ 0.00510 16 2 C 1S 1.99198 17 2S 0.71986 18 2PX 0.71669 19 2PY 0.75031 20 2PZ 0.53879 21 3S 0.52981 22 3PX 0.17738 23 3PY 0.21535 24 3PZ 0.41675 25 4XX 0.00054 26 4YY -0.00058 27 4ZZ -0.02458 28 4XY 0.01089 29 4XZ 0.00488 30 4YZ 0.00346 31 3 C 1S 1.99224 32 2S 0.68817 33 2PX 0.67819 34 2PY 0.67264 35 2PZ 0.71364 36 3S 0.60935 37 3PX 0.25718 38 3PY 0.28201 39 3PZ 0.32191 40 4XX -0.00263 41 4YY -0.00659 42 4ZZ -0.00967 43 4XY 0.00649 44 4XZ 0.00596 45 4YZ 0.00919 46 4 C 1S 1.99229 47 2S 0.69116 48 2PX 0.71467 49 2PY 0.63197 50 2PZ 0.72209 51 3S 0.60217 52 3PX 0.25739 53 3PY 0.27617 54 3PZ 0.30347 55 4XX -0.00213 56 4YY -0.00719 57 4ZZ -0.00625 58 4XY 0.00722 59 4XZ 0.00612 60 4YZ 0.00494 61 5 C 1S 1.99237 62 2S 0.70517 63 2PX 0.74607 64 2PY 0.55800 65 2PZ 0.72690 66 3S 0.59201 67 3PX 0.18117 68 3PY 0.40233 69 3PZ 0.20905 70 4XX -0.00275 71 4YY -0.01850 72 4ZZ -0.00367 73 4XY 0.00724 74 4XZ 0.00952 75 4YZ 0.00515 76 6 C 1S 1.99211 77 2S 0.69852 78 2PX 0.74961 79 2PY 0.62603 80 2PZ 0.68019 81 3S 0.55418 82 3PX 0.22133 83 3PY 0.35006 84 3PZ 0.24915 85 4XX -0.00677 86 4YY -0.01079 87 4ZZ -0.00469 88 4XY 0.00822 89 4XZ 0.00606 90 4YZ 0.00570 91 7 H 1S 0.53141 92 2S 0.35172 93 3PX 0.00262 94 3PY 0.00417 95 3PZ 0.00510 96 8 H 1S 0.53540 97 2S 0.36420 98 3PX 0.00302 99 3PY 0.00710 100 3PZ 0.00256 101 9 H 1S 0.53597 102 2S 0.37071 103 3PX 0.00830 104 3PY 0.00189 105 3PZ 0.00267 106 10 H 1S 0.53247 107 2S 0.34505 108 3PX 0.00217 109 3PY 0.00247 110 3PZ 0.00721 111 11 H 1S 0.53656 112 2S 0.35685 113 3PX 0.00664 114 3PY 0.00204 115 3PZ 0.00308 116 12 H 1S 0.53679 117 2S 0.36002 118 3PX 0.00234 119 3PY 0.00308 120 3PZ 0.00717 121 13 H 1S 0.53217 122 2S 0.36753 123 3PX 0.00240 124 3PY 0.00309 125 3PZ 0.00742 126 14 H 1S 0.52992 127 2S 0.33510 128 3PX 0.00298 129 3PY 0.00305 130 3PZ 0.00600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.878483 0.652715 -0.035352 -0.005546 -0.059821 0.399569 2 C 0.652715 4.913506 0.391926 -0.032235 -0.033820 -0.061979 3 C -0.035352 0.391926 5.058016 0.354801 -0.088278 -0.064314 4 C -0.005546 -0.032235 0.354801 4.973265 0.377596 -0.055862 5 C -0.059821 -0.033820 -0.088278 0.377596 5.013687 0.595497 6 C 0.399569 -0.061979 -0.064314 -0.055862 0.595497 5.011332 7 H 0.000532 -0.036956 0.356820 -0.030345 0.008210 0.003131 8 H -0.038848 0.355334 -0.049254 0.003665 0.003175 0.007983 9 H 0.359289 -0.054841 0.003966 -0.000527 0.007533 -0.040651 10 H 0.000811 -0.001554 -0.033042 0.372732 -0.034348 -0.003045 11 H -0.000144 0.002704 -0.042961 0.353150 -0.024259 0.007127 12 H -0.009635 -0.002643 -0.007891 -0.069762 0.391406 -0.056552 13 H -0.055328 -0.005505 -0.000063 -0.013169 -0.041542 0.374495 14 H 0.000164 -0.035143 0.373719 -0.033692 -0.004969 0.002171 7 8 9 10 11 12 1 C 0.000532 -0.038848 0.359289 0.000811 -0.000144 -0.009635 2 C -0.036956 0.355334 -0.054841 -0.001554 0.002704 -0.002643 3 C 0.356820 -0.049254 0.003966 -0.033042 -0.042961 -0.007891 4 C -0.030345 0.003665 -0.000527 0.372732 0.353150 -0.069762 5 C 0.008210 0.003175 0.007533 -0.034348 -0.024259 0.391406 6 C 0.003131 0.007983 -0.040651 -0.003045 0.007127 -0.056552 7 H 0.630836 0.000828 -0.000030 -0.004762 0.003165 0.000536 8 H 0.000828 0.633768 -0.004757 -0.000052 -0.000055 0.000009 9 H -0.000030 -0.004757 0.646131 0.000012 0.000024 0.000941 10 H -0.004762 -0.000052 0.000012 0.609123 -0.033406 0.006106 11 H 0.003165 -0.000055 0.000024 -0.033406 0.646614 -0.000842 12 H 0.000536 0.000009 0.000941 0.006106 -0.000842 0.648018 13 H 0.000478 -0.000203 0.002554 0.006435 0.000260 0.007040 14 H -0.037435 0.000699 -0.000105 0.004374 -0.006205 0.002680 13 14 1 C -0.055328 0.000164 2 C -0.005505 -0.035143 3 C -0.000063 0.373719 4 C -0.013169 -0.033692 5 C -0.041542 -0.004969 6 C 0.374495 0.002171 7 H 0.000478 -0.037435 8 H -0.000203 0.000699 9 H 0.002554 -0.000105 10 H 0.006435 0.004374 11 H 0.000260 -0.006205 12 H 0.007040 0.002680 13 H 0.637222 -0.000060 14 H -0.000060 0.610850 Mulliken charges: 1 1 C -0.086891 2 C -0.051510 3 C -0.218095 4 C -0.194072 5 C -0.110068 6 C -0.118900 7 H 0.104991 8 H 0.087709 9 H 0.080462 10 H 0.110616 11 H 0.094828 12 H 0.090590 13 H 0.087387 14 H 0.122952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006429 2 C 0.036199 3 C 0.009849 4 C 0.011372 5 C -0.019478 6 C -0.031513 APT charges: 1 1 C 0.086894 2 C 0.011789 3 C 0.081038 4 C 0.248673 5 C -0.113487 6 C -0.134864 7 H -0.046375 8 H 0.005432 9 H -0.016507 10 H -0.021234 11 H -0.058739 12 H -0.007809 13 H -0.003366 14 H -0.031447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.070388 2 C 0.017222 3 C 0.003216 4 C 0.168700 5 C -0.121296 6 C -0.138230 Electronic spatial extent (au): = 486.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5429 Y= 1.5188 Z= -0.3925 Tot= 1.6600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5716 YY= -38.3263 ZZ= -36.7179 XY= -0.3877 XZ= 0.3262 YZ= 1.0530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3004 YY= -1.4544 ZZ= 0.1540 XY= -0.3877 XZ= 0.3262 YZ= 1.0530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2979 YYY= 10.9540 ZZZ= -0.8623 XYY= 0.3034 XXY= 2.5247 XXZ= -0.4087 XZZ= 2.4407 YZZ= -0.6267 YYZ= -2.1997 XYZ= -0.1451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.4640 YYYY= -272.7105 ZZZZ= -78.4403 XXXY= -3.0846 XXXZ= 2.2738 YYYX= -4.4080 YYYZ= 4.0540 ZZZX= 0.1014 ZZZY= 2.0152 XXYY= -100.9100 XXZZ= -69.5318 YYZZ= -56.7860 XXYZ= 1.2933 YYXZ= 0.1618 ZZXY= 1.9700 N-N= 2.208565433583D+02 E-N=-9.811874303644D+02 KE= 2.310377138674D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.202486 15.886350 2 O -10.201252 15.882400 3 O -10.200407 15.887337 4 O -10.196188 15.883641 5 O -10.178582 15.883705 6 O -10.172314 15.883483 7 O -0.846050 1.390390 8 O -0.742880 1.505350 9 O -0.727092 1.530627 10 O -0.610105 1.453707 11 O -0.573665 1.361953 12 O -0.521816 1.118699 13 O -0.475817 1.020568 14 O -0.441571 1.059223 15 O -0.427922 1.136828 16 O -0.400766 1.283565 17 O -0.386099 1.173110 18 O -0.354058 1.272354 19 O -0.346490 1.149530 20 O -0.336020 1.338534 21 O -0.255502 1.164817 22 O -0.193878 1.252687 23 V -0.038539 1.416116 24 V 0.019932 1.327601 25 V 0.102987 0.943406 26 V 0.121310 0.895640 27 V 0.134566 0.983173 28 V 0.154252 1.275872 29 V 0.166121 1.200693 30 V 0.173906 1.225937 31 V 0.180016 1.146103 32 V 0.199497 1.114246 33 V 0.207944 1.289289 34 V 0.228436 1.389733 35 V 0.302582 1.626991 36 V 0.344455 1.458534 37 V 0.345934 1.538984 38 V 0.399450 1.459024 39 V 0.501850 1.574506 40 V 0.529401 1.847713 41 V 0.546998 2.036729 42 V 0.562232 1.855536 43 V 0.570234 2.176294 44 V 0.581598 1.862510 45 V 0.596509 2.076158 46 V 0.613785 2.075244 47 V 0.643068 2.212928 48 V 0.658964 2.234905 49 V 0.667644 2.405403 50 V 0.683733 2.507533 51 V 0.730101 2.139138 52 V 0.749649 2.252493 53 V 0.795129 2.532862 54 V 0.825906 2.595701 55 V 0.832157 2.570242 56 V 0.836903 2.513467 57 V 0.853294 2.397481 58 V 0.871930 2.532026 59 V 0.890538 2.499426 60 V 0.897570 2.382452 61 V 0.910989 2.344575 62 V 0.919180 2.393395 63 V 0.938088 2.420566 64 V 1.014476 2.236652 65 V 1.060449 2.042295 66 V 1.108722 2.207069 67 V 1.197680 2.293820 68 V 1.250108 2.296875 69 V 1.313108 2.384108 70 V 1.385155 2.423083 71 V 1.440821 2.576859 72 V 1.522712 2.568519 73 V 1.572634 2.676251 74 V 1.587071 2.611727 75 V 1.649413 2.848804 76 V 1.660275 2.691761 77 V 1.718611 2.863409 78 V 1.776459 2.937983 79 V 1.822026 2.984292 80 V 1.848837 3.074345 81 V 1.859697 2.995522 82 V 1.907773 3.191286 83 V 1.928987 3.171263 84 V 1.987689 3.307705 85 V 2.015920 3.209923 86 V 2.037677 3.267295 87 V 2.072822 3.277807 88 V 2.096151 3.258091 89 V 2.119874 3.257392 90 V 2.127921 3.237736 91 V 2.171551 3.340684 92 V 2.241066 3.356124 93 V 2.246482 3.200816 94 V 2.268330 3.499478 95 V 2.309394 3.358584 96 V 2.327289 3.450893 97 V 2.365530 3.545373 98 V 2.409861 3.425537 99 V 2.435510 3.482080 100 V 2.463158 3.609585 101 V 2.475803 3.600031 102 V 2.483473 3.614253 103 V 2.532313 3.602889 104 V 2.544465 3.631272 105 V 2.611523 3.704879 106 V 2.629196 3.704045 107 V 2.652374 3.729431 108 V 2.724070 4.085657 109 V 2.745224 3.972987 110 V 2.770463 4.063220 111 V 2.792362 4.024137 112 V 2.836750 4.080426 113 V 2.869752 4.133464 114 V 2.899357 4.233398 115 V 2.944526 4.252017 116 V 3.124801 4.663304 117 V 3.227059 4.968184 118 V 3.278349 4.917919 119 V 3.302498 4.978616 120 V 3.406930 5.030342 121 V 3.433710 5.229256 122 V 3.464016 5.111154 123 V 3.489804 5.150485 124 V 3.582615 5.490635 125 V 4.190470 10.009698 126 V 4.329324 10.196565 127 V 4.369333 9.942754 128 V 4.553684 10.237096 129 V 4.600141 10.185089 130 V 4.683316 10.330462 Total kinetic energy from orbitals= 2.310377138674D+02 Exact polarizability: 72.364 1.802 64.279 3.697 1.969 45.684 Approx polarizability: 120.427 8.004 105.595 13.893 2.121 72.155 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4641 -4.6252 -0.0011 -0.0009 -0.0008 5.8953 Low frequencies --- 215.1853 360.1693 422.4586 Diagonal vibrational polarizability: 9.0268469 2.0315462 3.8759215 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 215.1851 360.1693 422.4586 Red. masses -- 1.7578 2.3918 2.1985 Frc consts -- 0.0480 0.1828 0.2312 IR Inten -- 0.8225 3.8237 10.2311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 -0.01 0.03 0.20 -0.01 -0.03 0.05 2 6 -0.01 -0.01 0.08 -0.03 0.04 -0.23 0.03 -0.05 -0.03 3 6 -0.01 0.00 -0.15 -0.03 0.00 0.03 0.05 0.01 0.02 4 6 0.04 -0.01 0.13 0.01 0.01 0.04 0.13 0.04 0.04 5 6 -0.04 -0.03 -0.03 0.04 -0.13 -0.06 -0.04 0.12 -0.16 6 6 0.01 0.03 -0.11 0.02 0.05 -0.01 -0.15 -0.11 0.03 7 1 -0.18 -0.21 -0.40 0.19 0.06 0.18 0.09 0.09 0.10 8 1 0.01 0.00 0.23 -0.04 0.04 -0.47 0.04 -0.04 0.02 9 1 -0.02 -0.01 0.25 -0.02 -0.01 0.40 -0.01 0.05 0.16 10 1 0.29 -0.09 0.17 0.13 0.08 0.04 0.45 0.09 0.05 11 1 -0.06 0.04 0.35 -0.02 0.04 0.13 -0.02 0.02 0.35 12 1 -0.11 -0.13 0.00 0.09 -0.32 0.01 -0.05 0.28 -0.20 13 1 0.10 0.22 -0.17 0.01 0.37 -0.12 -0.46 -0.38 0.12 14 1 0.10 0.31 -0.34 -0.27 -0.09 0.17 -0.06 -0.06 0.09 4 5 6 A A A Frequencies -- 528.9459 554.2753 708.0856 Red. masses -- 4.0989 2.1927 1.9918 Frc consts -- 0.6757 0.3969 0.5884 IR Inten -- 2.8507 14.3491 4.9678 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.02 0.07 -0.06 0.07 0.11 0.04 -0.06 2 6 0.14 0.05 0.00 0.05 -0.05 -0.07 -0.07 0.18 0.00 3 6 0.04 0.21 0.00 0.06 0.01 0.00 -0.11 0.02 -0.05 4 6 -0.20 0.14 0.06 -0.09 0.01 0.00 0.00 -0.09 -0.01 5 6 -0.04 -0.21 -0.02 -0.12 0.17 0.06 0.03 -0.08 0.02 6 6 -0.11 -0.22 0.03 0.03 -0.09 -0.12 0.04 -0.04 -0.02 7 1 -0.03 0.02 -0.20 0.21 0.07 0.12 0.11 0.15 0.16 8 1 -0.05 -0.03 -0.15 0.02 -0.06 0.22 -0.13 0.15 0.46 9 1 0.22 0.14 -0.09 0.05 -0.06 0.58 0.08 -0.09 0.43 10 1 -0.22 0.26 0.03 -0.33 -0.09 0.01 0.18 -0.20 0.03 11 1 -0.16 0.09 -0.01 -0.01 -0.06 -0.19 -0.06 0.08 0.14 12 1 -0.08 -0.37 0.02 -0.26 0.17 0.04 -0.05 0.20 -0.06 13 1 -0.19 -0.22 0.02 0.32 0.13 -0.18 -0.07 -0.38 0.10 14 1 0.15 0.40 -0.14 -0.08 -0.10 0.11 -0.16 -0.25 0.10 7 8 9 A A A Frequencies -- 741.3082 763.6942 809.6729 Red. masses -- 2.3099 2.0066 2.3872 Frc consts -- 0.7479 0.6895 0.9220 IR Inten -- 103.4767 47.0722 11.4181 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 0.05 -0.08 0.12 -0.16 -0.01 -0.08 2 6 -0.09 0.11 0.03 -0.05 0.03 0.02 -0.07 -0.03 -0.06 3 6 -0.02 0.09 0.05 0.02 0.14 0.03 0.17 0.18 0.01 4 6 0.07 -0.15 -0.03 0.01 -0.15 0.01 0.08 -0.04 0.02 5 6 -0.01 0.13 -0.07 -0.03 0.00 0.00 0.02 -0.09 0.03 6 6 -0.05 -0.17 0.08 0.06 0.08 -0.10 -0.03 0.03 0.02 7 1 -0.04 -0.05 -0.07 -0.08 0.11 -0.04 0.19 0.09 -0.06 8 1 -0.18 0.07 -0.18 -0.24 -0.05 -0.47 -0.11 -0.05 0.45 9 1 0.03 -0.04 -0.09 0.06 -0.15 -0.33 -0.20 -0.09 0.43 10 1 0.07 -0.11 -0.03 -0.11 -0.16 0.00 -0.20 0.07 -0.03 11 1 0.03 -0.22 0.06 0.04 -0.24 -0.06 0.19 -0.30 -0.22 12 1 0.25 -0.35 0.09 -0.23 0.33 -0.12 0.07 -0.17 0.06 13 1 0.43 0.53 -0.16 -0.31 -0.26 0.01 -0.05 -0.15 0.08 14 1 0.15 0.10 -0.03 0.15 0.12 -0.02 0.02 0.30 0.02 10 11 12 A A A Frequencies -- 845.2001 927.3236 967.5861 Red. masses -- 1.5296 2.4508 1.3684 Frc consts -- 0.6438 1.2417 0.7548 IR Inten -- 0.8161 4.2434 22.0680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.04 0.06 -0.05 -0.06 0.03 -0.05 2 6 0.05 -0.08 0.03 0.16 -0.14 -0.02 0.01 -0.02 0.06 3 6 0.02 0.12 -0.12 -0.22 0.09 0.05 0.04 0.03 0.04 4 6 -0.03 -0.02 -0.04 0.07 -0.12 0.01 -0.03 0.01 -0.08 5 6 -0.02 -0.01 0.04 0.01 0.02 0.01 -0.02 -0.08 0.03 6 6 -0.02 0.04 0.03 -0.02 0.04 -0.01 0.03 -0.03 0.02 7 1 0.10 0.53 0.27 -0.52 0.19 0.00 -0.11 0.03 -0.01 8 1 -0.03 -0.11 0.08 0.21 -0.12 -0.06 -0.01 -0.03 -0.45 9 1 0.00 0.05 -0.24 0.06 0.33 0.36 -0.08 0.03 0.42 10 1 0.28 -0.29 0.05 -0.13 0.01 -0.04 0.31 0.02 -0.06 11 1 -0.17 0.07 0.25 0.14 -0.12 -0.13 -0.16 0.04 0.19 12 1 0.08 -0.22 0.11 0.08 -0.04 0.03 -0.12 0.48 -0.14 13 1 0.09 0.18 -0.02 -0.02 -0.05 0.03 0.29 0.10 -0.02 14 1 -0.08 -0.36 0.14 -0.32 0.27 0.01 0.19 0.04 -0.02 13 14 15 A A A Frequencies -- 985.5777 1002.4984 1091.5031 Red. masses -- 1.9118 1.4384 2.3137 Frc consts -- 1.0941 0.8517 1.6241 IR Inten -- 5.4110 10.0695 0.3012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.01 -0.01 0.03 0.09 0.18 -0.09 -0.09 2 6 -0.02 0.04 0.09 0.01 0.00 -0.09 -0.03 -0.02 0.01 3 6 0.00 -0.01 -0.08 -0.02 0.02 0.03 0.00 -0.03 0.00 4 6 0.17 0.06 0.03 0.06 0.00 -0.06 0.10 0.04 -0.03 5 6 -0.03 -0.05 0.07 -0.04 -0.08 0.04 -0.10 -0.05 0.04 6 6 -0.04 -0.11 -0.07 0.00 -0.06 0.01 -0.12 0.13 0.09 7 1 -0.01 0.23 0.13 -0.11 0.01 -0.02 0.02 -0.04 0.00 8 1 0.05 0.08 -0.41 0.06 0.02 0.51 -0.36 -0.18 -0.03 9 1 -0.05 0.17 0.01 0.03 0.16 -0.48 0.15 -0.39 0.21 10 1 -0.21 -0.19 0.05 0.13 0.05 -0.06 0.07 0.13 -0.06 11 1 0.37 0.28 -0.41 0.07 0.01 -0.06 0.16 0.07 -0.16 12 1 -0.32 -0.11 0.06 -0.24 0.42 -0.13 -0.21 0.10 -0.01 13 1 -0.06 -0.03 -0.10 0.22 0.24 -0.08 -0.24 0.55 -0.06 14 1 -0.06 -0.20 0.04 -0.09 0.17 0.00 -0.05 0.00 0.00 16 17 18 A A A Frequencies -- 1114.7643 1152.8106 1172.3261 Red. masses -- 1.6960 1.2701 1.0617 Frc consts -- 1.2418 0.9945 0.8597 IR Inten -- 6.0253 2.0945 0.5935 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.02 -0.01 0.03 -0.01 -0.02 0.00 2 6 -0.01 0.01 -0.08 -0.01 0.02 0.04 0.02 0.05 -0.01 3 6 0.01 -0.01 0.11 0.00 -0.02 -0.06 0.01 0.00 0.00 4 6 0.04 0.02 -0.12 0.04 0.00 -0.04 0.00 0.02 -0.01 5 6 -0.07 0.02 0.11 -0.08 0.00 0.06 -0.02 -0.01 0.00 6 6 -0.02 0.02 -0.08 -0.01 0.01 -0.04 0.00 -0.01 0.02 7 1 -0.30 -0.05 -0.07 0.11 0.03 0.03 -0.31 0.22 0.06 8 1 -0.07 -0.01 0.07 0.01 0.04 -0.14 0.57 0.29 -0.02 9 1 0.01 0.05 0.07 0.03 0.03 -0.06 -0.07 -0.61 0.00 10 1 0.32 -0.19 -0.05 0.15 0.65 -0.18 0.00 -0.05 0.01 11 1 -0.04 0.33 0.07 -0.01 -0.35 0.08 -0.02 -0.18 0.03 12 1 0.13 -0.44 0.27 0.19 -0.10 0.13 -0.09 -0.06 0.01 13 1 -0.07 -0.31 0.04 0.27 -0.29 0.08 -0.04 0.04 0.00 14 1 0.41 0.05 -0.09 -0.32 0.07 0.04 0.00 0.05 -0.02 19 20 21 A A A Frequencies -- 1226.6917 1259.1727 1298.3262 Red. masses -- 1.2163 1.1687 1.3032 Frc consts -- 1.0784 1.0918 1.2943 IR Inten -- 1.5696 1.0302 0.5137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.02 0.00 0.01 0.02 0.01 0.03 2 6 0.05 0.00 0.03 0.02 0.00 -0.04 0.01 0.00 0.00 3 6 -0.02 0.06 0.01 -0.03 0.02 -0.03 0.02 -0.02 0.01 4 6 -0.01 -0.09 -0.02 0.00 -0.06 0.08 0.01 0.02 0.03 5 6 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.05 -0.03 -0.10 6 6 -0.02 0.00 -0.02 -0.02 0.01 0.00 -0.06 0.07 0.03 7 1 0.44 -0.27 -0.08 -0.16 0.16 0.04 -0.09 0.05 0.02 8 1 0.24 0.08 -0.04 -0.04 -0.03 0.08 -0.16 -0.08 -0.03 9 1 -0.06 -0.30 -0.05 -0.03 -0.09 0.01 0.01 -0.19 -0.04 10 1 0.09 0.12 -0.06 -0.10 0.54 -0.07 -0.12 -0.33 0.10 11 1 0.03 0.66 -0.08 0.07 0.23 -0.08 0.09 0.17 -0.13 12 1 0.08 0.03 0.01 0.04 0.09 -0.04 0.10 0.02 -0.10 13 1 -0.01 0.01 -0.02 0.14 0.00 0.02 0.70 -0.38 0.20 14 1 -0.21 0.15 0.05 0.57 -0.42 -0.09 -0.09 0.08 0.01 22 23 24 A A A Frequencies -- 1334.1912 1362.0499 1395.3370 Red. masses -- 1.4358 1.3072 1.5711 Frc consts -- 1.5059 1.4288 1.8022 IR Inten -- 1.1304 2.5767 1.5887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.02 -0.05 0.00 -0.05 0.15 0.02 2 6 0.03 -0.02 0.00 -0.02 0.01 0.00 0.12 -0.01 0.00 3 6 -0.14 0.08 0.01 -0.03 0.02 0.00 -0.05 -0.01 0.00 4 6 0.05 0.07 -0.03 0.01 0.05 0.03 0.01 0.03 -0.01 5 6 -0.03 -0.01 -0.01 0.01 -0.04 0.05 0.01 0.00 0.04 6 6 0.01 0.03 0.03 -0.10 0.00 -0.08 0.01 -0.06 -0.05 7 1 0.50 -0.37 -0.09 0.09 -0.03 0.01 0.06 -0.07 0.00 8 1 0.21 0.06 -0.01 0.18 0.09 -0.02 -0.53 -0.30 0.04 9 1 -0.01 0.01 0.01 0.02 0.05 0.01 -0.13 -0.65 -0.09 10 1 0.03 -0.14 0.01 -0.07 -0.20 0.08 0.00 -0.04 0.00 11 1 0.03 -0.39 0.01 0.05 -0.14 -0.05 -0.01 -0.22 0.05 12 1 -0.28 -0.13 -0.01 0.79 0.42 0.02 0.15 0.04 0.05 13 1 0.17 -0.11 0.08 -0.02 0.11 -0.12 -0.14 -0.01 -0.08 14 1 0.35 -0.28 -0.04 0.12 -0.06 -0.02 0.01 -0.04 -0.01 25 26 27 A A A Frequencies -- 1486.2793 1508.7620 1566.3711 Red. masses -- 1.0961 1.1295 4.1653 Frc consts -- 1.4265 1.5149 6.0212 IR Inten -- 1.8855 1.1899 15.9512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.04 -0.12 0.01 2 6 0.01 0.01 0.00 0.01 0.00 0.00 0.10 0.10 -0.01 3 6 -0.05 -0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.01 4 6 0.02 -0.01 -0.01 -0.08 0.00 0.05 -0.05 -0.03 -0.02 5 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.35 0.05 0.11 6 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.31 0.04 -0.10 7 1 0.35 0.34 0.46 0.08 0.10 0.13 -0.05 -0.01 0.01 8 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.18 0.00 0.00 9 1 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.05 -0.02 0.02 10 1 -0.18 0.00 -0.03 0.67 -0.01 0.10 0.18 0.09 -0.03 11 1 -0.07 0.05 0.16 0.24 -0.14 -0.62 -0.07 -0.17 0.02 12 1 -0.01 0.00 -0.01 0.03 -0.03 0.00 -0.63 -0.02 0.04 13 1 -0.01 0.01 0.00 -0.03 0.00 0.01 0.42 -0.04 -0.08 14 1 0.27 0.51 -0.37 0.07 0.13 -0.10 -0.10 0.09 -0.01 28 29 30 A A A Frequencies -- 1600.9701 3010.0200 3046.1481 Red. masses -- 4.9613 1.0647 1.0613 Frc consts -- 7.4922 5.6837 5.8020 IR Inten -- 0.1404 40.8696 76.8420 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.31 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.01 0.03 0.06 -0.03 0.00 -0.01 0.02 4 6 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.01 0.01 5 6 0.13 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.24 0.08 0.11 -0.27 -0.54 0.67 0.05 0.10 -0.12 8 1 0.48 0.00 -0.04 -0.01 0.04 0.00 0.00 -0.01 0.00 9 1 0.19 -0.32 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.08 -0.02 0.00 -0.02 -0.07 0.03 -0.12 -0.51 11 1 -0.03 -0.01 0.00 0.09 0.00 0.04 0.74 0.00 0.36 12 1 -0.22 -0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.14 -0.16 -0.02 0.00 0.00 0.00 0.00 0.02 0.06 14 1 0.23 0.06 -0.11 -0.14 -0.13 -0.35 -0.03 -0.03 -0.07 31 32 33 A A A Frequencies -- 3053.7253 3078.8910 3082.9299 Red. masses -- 1.0956 1.0862 1.0857 Frc consts -- 6.0194 6.0668 6.0799 IR Inten -- 11.1544 19.5314 30.5017 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 -0.01 0.02 0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.08 7 1 0.12 0.23 -0.25 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.01 10 1 -0.01 0.05 0.21 -0.02 0.05 0.20 0.00 0.01 0.04 11 1 -0.03 0.00 -0.02 0.13 -0.01 0.06 0.10 0.00 0.04 12 1 0.00 0.01 0.03 0.11 -0.26 -0.92 0.00 -0.01 -0.04 13 1 0.00 0.00 0.01 0.00 0.02 0.06 0.02 -0.32 -0.93 14 1 -0.33 -0.34 -0.77 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3110.4076 3125.8530 3147.6544 Red. masses -- 1.1054 1.0835 1.0963 Frc consts -- 6.3008 6.2376 6.3996 IR Inten -- 50.1082 11.1700 63.9866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.07 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.02 0.05 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.02 -0.04 0.05 0.01 0.01 -0.02 -0.01 -0.02 0.02 8 1 0.00 0.01 0.00 -0.31 0.71 0.01 0.25 -0.57 -0.01 9 1 0.02 0.00 0.00 0.62 -0.06 0.02 0.77 -0.08 0.03 10 1 -0.06 0.18 0.77 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.47 0.00 0.21 -0.01 0.00 -0.01 -0.02 0.00 -0.01 12 1 -0.03 0.07 0.25 0.00 -0.01 -0.02 0.00 -0.01 -0.03 13 1 0.00 0.03 0.08 0.00 0.01 0.04 0.00 0.02 0.05 14 1 0.05 0.06 0.13 0.01 0.01 0.02 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.06569 389.84658 624.37629 X 0.99998 0.00678 0.00164 Y -0.00681 0.99978 0.01980 Z -0.00151 -0.01981 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27578 0.22217 0.13872 Rotational constants (GHZ): 5.74638 4.62936 2.89047 Zero-point vibrational energy 317352.3 (Joules/Mol) 75.84903 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.60 518.20 607.82 761.03 797.48 (Kelvin) 1018.78 1066.58 1098.78 1164.94 1216.05 1334.21 1392.14 1418.02 1442.37 1570.43 1603.90 1658.64 1686.71 1764.93 1811.67 1868.00 1919.60 1959.68 2007.58 2138.42 2170.77 2253.66 2303.44 4330.74 4382.72 4393.62 4429.83 4435.64 4475.18 4497.40 4528.77 Zero-point correction= 0.120873 (Hartree/Particle) Thermal correction to Energy= 0.126046 Thermal correction to Enthalpy= 0.126991 Thermal correction to Gibbs Free Energy= 0.092764 Sum of electronic and zero-point Energies= -233.212271 Sum of electronic and thermal Energies= -233.207098 Sum of electronic and thermal Enthalpies= -233.206154 Sum of electronic and thermal Free Energies= -233.240381 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.095 20.356 72.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.839 Vibrational 77.318 14.395 7.142 Vibration 1 0.645 1.818 1.999 Vibration 2 0.735 1.554 1.121 Vibration 3 0.785 1.421 0.884 Vibration 4 0.884 1.186 0.590 Vibration 5 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.214639D-42 -42.668291 -98.247370 Total V=0 0.849894D+13 12.929365 29.770963 Vib (Bot) 0.770163D-55 -55.113417 -126.903333 Vib (Bot) 1 0.921063D+00 -0.035711 -0.082227 Vib (Bot) 2 0.508844D+00 -0.293415 -0.675614 Vib (Bot) 3 0.414855D+00 -0.382104 -0.879827 Vib (Bot) 4 0.302651D+00 -0.519058 -1.195175 Vib (Bot) 5 0.281968D+00 -0.549800 -1.265962 Vib (V=0) 0.304957D+01 0.484238 1.115000 Vib (V=0) 1 0.154803D+01 0.189778 0.436980 Vib (V=0) 2 0.121339D+01 0.084000 0.193416 Vib (V=0) 3 0.114970D+01 0.060583 0.139497 Vib (V=0) 4 0.108446D+01 0.035215 0.081085 Vib (V=0) 5 0.107403D+01 0.031015 0.071414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.989753D+05 4.995527 11.502625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001363 -0.000027757 -0.000012246 2 6 -0.000031565 0.000031591 0.000006710 3 6 0.000018804 -0.000014644 -0.000004751 4 6 0.000020619 0.000008287 0.000001349 5 6 -0.000038880 -0.000022012 -0.000023433 6 6 0.000032380 0.000006531 0.000026007 7 1 -0.000003864 0.000005785 -0.000001569 8 1 0.000004220 -0.000000913 0.000001118 9 1 -0.000000040 0.000007719 -0.000002601 10 1 0.000001390 0.000005223 0.000003727 11 1 -0.000001369 -0.000004095 0.000001807 12 1 0.000015106 0.000005407 0.000002549 13 1 -0.000007933 -0.000004620 0.000000874 14 1 -0.000007505 0.000003499 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038880 RMS 0.000014623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021588 RMS 0.000006882 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 --- 0.00311 0.00953 0.01477 0.01932 0.02292 Eigenvalues --- 0.02493 0.03712 0.04249 0.04498 0.04988 Eigenvalues --- 0.05634 0.06373 0.07639 0.07804 0.09011 Eigenvalues --- 0.09964 0.10906 0.11173 0.11802 0.12723 Eigenvalues --- 0.17342 0.20149 0.21451 0.24051 0.29045 Eigenvalues --- 0.32216 0.32423 0.33148 0.33352 0.33700 Eigenvalues --- 0.33863 0.34296 0.34940 0.35488 0.48440 Eigenvalues --- 0.52344 Angle between quadratic step and forces= 58.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013895 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57363 0.00001 0.00000 0.00004 0.00004 2.57367 R2 2.78102 0.00000 0.00000 -0.00006 -0.00006 2.78097 R3 2.06018 0.00000 0.00000 0.00001 0.00001 2.06019 R4 2.89580 0.00002 0.00000 0.00010 0.00010 2.89590 R5 2.06318 0.00000 0.00000 -0.00001 -0.00001 2.06317 R6 3.04381 0.00001 0.00000 0.00001 0.00001 3.04383 R7 2.07964 0.00000 0.00000 0.00001 0.00001 2.07965 R8 2.07440 0.00000 0.00000 0.00000 0.00000 2.07439 R9 2.81617 0.00001 0.00000 0.00006 0.00006 2.81623 R10 2.06898 0.00000 0.00000 -0.00001 -0.00001 2.06897 R11 2.07089 0.00000 0.00000 -0.00001 -0.00001 2.07088 R12 2.58418 -0.00002 0.00000 -0.00006 -0.00006 2.58412 R13 2.06716 0.00000 0.00000 0.00002 0.00002 2.06718 R14 2.06755 0.00000 0.00000 0.00000 0.00000 2.06755 A1 1.92795 0.00001 0.00000 0.00004 0.00004 1.92799 A2 2.11364 -0.00001 0.00000 -0.00010 -0.00010 2.11354 A3 2.21883 0.00001 0.00000 0.00005 0.00005 2.21887 A4 2.20751 -0.00002 0.00000 -0.00006 -0.00006 2.20745 A5 2.07746 0.00001 0.00000 0.00008 0.00008 2.07754 A6 1.99615 0.00000 0.00000 -0.00003 -0.00003 1.99612 A7 2.01170 0.00001 0.00000 0.00006 0.00006 2.01175 A8 1.91164 0.00000 0.00000 -0.00006 -0.00006 1.91158 A9 1.88253 -0.00001 0.00000 -0.00007 -0.00007 1.88246 A10 1.94639 0.00000 0.00000 0.00005 0.00005 1.94644 A11 1.85779 0.00000 0.00000 0.00003 0.00003 1.85782 A12 1.84432 0.00000 0.00000 0.00000 0.00000 1.84432 A13 1.68918 0.00000 0.00000 -0.00005 -0.00005 1.68914 A14 1.91074 -0.00001 0.00000 -0.00002 -0.00002 1.91072 A15 1.91864 0.00001 0.00000 0.00005 0.00005 1.91869 A16 1.96929 0.00000 0.00000 0.00007 0.00007 1.96937 A17 2.05457 0.00000 0.00000 -0.00008 -0.00008 2.05449 A18 1.90739 0.00000 0.00000 0.00001 0.00001 1.90740 A19 1.98823 0.00001 0.00000 0.00010 0.00010 1.98833 A20 1.95411 -0.00002 0.00000 -0.00023 -0.00023 1.95388 A21 2.01134 0.00001 0.00000 0.00004 0.00004 2.01138 A22 1.88999 0.00001 0.00000 0.00010 0.00010 1.89009 A23 2.01971 -0.00001 0.00000 0.00000 0.00000 2.01971 A24 2.08284 0.00000 0.00000 0.00011 0.00011 2.08294 D1 -0.09270 0.00000 0.00000 0.00011 0.00011 -0.09260 D2 2.97554 0.00001 0.00000 0.00006 0.00006 2.97560 D3 -3.02209 0.00000 0.00000 0.00015 0.00015 -3.02194 D4 0.04616 0.00000 0.00000 0.00010 0.00010 0.04625 D5 0.70487 -0.00001 0.00000 -0.00018 -0.00018 0.70469 D6 -1.68714 -0.00001 0.00000 -0.00045 -0.00045 -1.68759 D7 -2.66489 0.00000 0.00000 -0.00025 -0.00025 -2.66514 D8 1.22628 -0.00001 0.00000 -0.00052 -0.00052 1.22576 D9 0.02281 0.00000 0.00000 0.00003 0.00003 0.02284 D10 2.23430 0.00001 0.00000 0.00009 0.00009 2.23438 D11 -2.04968 0.00000 0.00000 0.00001 0.00001 -2.04967 D12 -3.04838 0.00000 0.00000 0.00007 0.00007 -3.04831 D13 -0.83690 0.00000 0.00000 0.00013 0.00013 -0.83677 D14 1.16231 0.00000 0.00000 0.00006 0.00006 1.16237 D15 -0.48552 0.00000 0.00000 -0.00003 -0.00003 -0.48555 D16 1.55939 0.00000 0.00000 0.00003 0.00003 1.55942 D17 -2.62839 0.00000 0.00000 0.00006 0.00006 -2.62832 D18 -2.67923 0.00000 0.00000 -0.00003 -0.00003 -2.67927 D19 -0.63432 0.00000 0.00000 0.00002 0.00002 -0.63430 D20 1.46109 0.00000 0.00000 0.00006 0.00006 1.46115 D21 1.60067 0.00000 0.00000 -0.00007 -0.00007 1.60060 D22 -2.63760 0.00000 0.00000 -0.00001 -0.00001 -2.63762 D23 -0.54219 0.00000 0.00000 0.00002 0.00002 -0.54217 D24 1.23719 -0.00001 0.00000 -0.00004 -0.00004 1.23715 D25 -1.08387 -0.00001 0.00000 0.00002 0.00002 -1.08385 D26 -0.76090 0.00000 0.00000 -0.00002 -0.00002 -0.76092 D27 -3.08196 0.00000 0.00000 0.00004 0.00004 -3.08192 D28 -3.00813 0.00000 0.00000 -0.00004 -0.00004 -3.00817 D29 0.95399 0.00000 0.00000 0.00002 0.00002 0.95401 D30 -1.46008 0.00001 0.00000 0.00013 0.00013 -1.45995 D31 0.90031 0.00001 0.00000 0.00036 0.00036 0.90067 D32 0.83340 0.00000 0.00000 -0.00006 -0.00006 0.83334 D33 -3.08939 0.00000 0.00000 0.00016 0.00016 -3.08923 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.537519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3619 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4717 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.6107 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4903 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0959 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3675 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0939 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4634 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.1026 -DE/DX = 0.0 ! ! A3 A(6,1,9) 127.1294 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.4809 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0294 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.3707 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2617 -DE/DX = 0.0 ! ! A8 A(2,3,7) 109.5291 -DE/DX = 0.0 ! ! A9 A(2,3,14) 107.8612 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.5201 -DE/DX = 0.0 ! ! A11 A(4,3,14) 106.4437 -DE/DX = 0.0 ! ! A12 A(7,3,14) 105.6718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 96.7832 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4774 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.9301 -DE/DX = 0.0 ! ! A16 A(5,4,10) 112.8321 -DE/DX = 0.0 ! ! A17 A(5,4,11) 117.7182 -DE/DX = 0.0 ! ! A18 A(10,4,11) 109.2854 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.9174 -DE/DX = 0.0 ! ! A20 A(4,5,12) 111.9623 -DE/DX = 0.0 ! ! A21 A(6,5,12) 115.2411 -DE/DX = 0.0 ! ! A22 A(1,6,5) 108.2885 -DE/DX = 0.0 ! ! A23 A(1,6,13) 115.7208 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.3377 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -5.3116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.4861 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -173.153 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 2.6447 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 40.3861 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -96.6662 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -152.6871 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) 70.2606 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.3071 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 128.0158 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -117.4382 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -174.6594 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -47.9506 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 66.5954 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -27.8185 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 89.3465 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -150.5954 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -153.5087 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -36.3437 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 83.7144 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 91.7116 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -151.1234 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) -31.0653 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 70.8859 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -62.1012 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -43.5963 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) -176.5834 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -172.3531 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) 54.6598 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -83.6565 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 51.5842 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 47.7502 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -177.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|C6H8|HRC115|29-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,-1.543349,0.042377,0.023447|C, -0.717554,1.125208,0.041639|C,0.812431,1.105711,-0.041945|C,1.47389,-0 .354873,-0.195494|C,0.391712,-1.111679,0.495155|C,-0.772974,-1.188192, -0.217357|H,1.145946,1.785861,-0.840229|H,-1.155414,2.125286,0.052969| H,-2.626125,0.160599,-0.022989|H,1.558027,-0.607719,-1.257429|H,2.4712 21,-0.362896,0.258593|H,0.280471,-0.80529,1.539356|H,-0.745098,-1.5356 47,-1.254446|H,1.206027,1.528504,0.891502||Version=EM64W-G09RevD.01|St ate=1-A|HF=-233.3331445|RMSD=3.018e-009|RMSF=1.462e-005|ZeroPoint=0.12 08731|Thermal=0.1260465|Dipole=0.2135782,0.597554,-0.1544249|DipoleDer 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52822,0.08875168,0.25391847||0.00000136,0.00002776,0.00001225,0.000031 56,-0.00003159,-0.00000671,-0.00001880,0.00001464,0.00000475,-0.000020 62,-0.00000829,-0.00000135,0.00003888,0.00002201,0.00002343,-0.0000323 8,-0.00000653,-0.00002601,0.00000386,-0.00000578,0.00000157,-0.0000042 2,0.00000091,-0.00000112,0.00000004,-0.00000772,0.00000260,-0.00000139 ,-0.00000522,-0.00000373,0.00000137,0.00000410,-0.00000181,-0.00001511 ,-0.00000541,-0.00000255,0.00000793,0.00000462,-0.00000087,0.00000751, -0.00000350,-0.00000046|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 13:49:37 2018.