Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8096. 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 17-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine 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=1,11=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=1,11=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 -1.27143 -0.72758 -0.08039 C -1.27103 0.72829 0.08041 C -0.12055 1.41901 0.04873 C 1.20235 0.74752 -0.18462 C 1.20191 -0.74819 0.18462 C -0.12135 -1.41897 -0.04881 H -2.23595 -1.20757 -0.22622 H -2.23524 1.20884 0.22631 H -0.08697 2.49974 0.15927 H 1.46258 0.86574 -1.25923 H 2.00107 -1.26686 -0.3797 H -0.08836 -2.49968 -0.15945 H 1.46182 -0.86644 1.25937 H 2.0017 1.26574 0.37996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.112 estimate D2E/DX2 ! ! R10 R(4,14) 1.1074 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.112 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6075 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9884 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.404 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.606 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9903 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4036 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.91 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3957 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.669 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3653 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9853 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3281 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.567 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4113 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9039 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3677 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4146 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5611 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3331 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9785 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9055 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9067 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3977 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6702 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6589 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2066 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2056 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9289 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.565 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6538 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5781 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4893 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5569 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6474 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5851 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4946 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4079 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1808 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5099 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.381 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0303 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.279 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6437 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2598 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0439 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0551 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.561 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.2573 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2491 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1348 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5615 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4163 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3741 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5281 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2623 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.1618 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0478 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 -1.271434 -0.727576 -0.080388 2 6 0 -1.271026 0.728285 0.080412 3 6 0 -0.120553 1.419009 0.048734 4 6 0 1.202352 0.747518 -0.184622 5 6 0 1.201905 -0.748186 0.184622 6 6 0 -0.121353 -1.418967 -0.048808 7 1 0 -2.235952 -1.207572 -0.226219 8 1 0 -2.235242 1.208842 0.226305 9 1 0 -0.086968 2.499736 0.159269 10 1 0 1.462581 0.865741 -1.259226 11 1 0 2.001068 -1.266864 -0.379704 12 1 0 -0.088355 -2.499683 -0.159445 13 1 0 1.461815 -0.866441 1.259365 14 1 0 2.001700 1.265735 0.379957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464714 0.000000 3 C 2.439063 1.342271 0.000000 4 C 2.882080 2.487612 1.501810 0.000000 5 C 2.487581 2.882050 2.542458 1.540608 0.000000 6 C 1.342276 2.439085 2.839652 2.542498 1.501815 7 H 1.087179 2.184639 3.383702 3.955508 3.492662 8 H 2.184651 1.087167 2.132513 3.492669 3.955461 9 H 3.446148 2.132194 1.086884 2.202470 3.494400 10 H 3.376856 3.047315 2.126776 1.111967 2.181149 11 H 3.330119 3.859913 3.449456 2.175716 1.107318 12 H 2.132203 3.446160 3.924350 3.494406 2.202475 13 H 3.047109 3.376611 3.031963 2.181120 1.112030 14 H 3.859872 3.330062 2.153406 1.107364 2.175708 6 7 8 9 10 6 C 0.000000 7 H 2.132532 0.000000 8 H 3.383725 2.458421 0.000000 9 H 3.924374 4.302426 2.507186 0.000000 10 H 3.032136 4.364044 3.999802 2.661423 0.000000 11 H 2.153439 4.240214 4.943955 4.340238 2.368867 12 H 1.086865 2.507226 4.302451 5.009568 3.865359 13 H 2.126740 3.999601 4.363742 3.865241 3.056756 14 H 3.449466 4.943925 4.240109 2.435979 1.771317 11 12 13 14 11 H 0.000000 12 H 2.435990 0.000000 13 H 1.771350 2.661490 0.000000 14 H 2.644077 4.340237 2.368757 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 -1.271435 -0.727573 -0.080388 2 6 0 -1.271024 0.728288 0.080412 3 6 0 -0.120550 1.419009 0.048734 4 6 0 1.202354 0.747516 -0.184622 5 6 0 1.201903 -0.748188 0.184622 6 6 0 -0.121356 -1.418967 -0.048808 7 1 0 -2.235955 -1.207567 -0.226219 8 1 0 -2.235239 1.208847 0.226305 9 1 0 -0.086962 2.499736 0.159269 10 1 0 1.462583 0.865738 -1.259226 11 1 0 2.001065 -1.266868 -0.379704 12 1 0 -0.088360 -2.499683 -0.159445 13 1 0 1.461813 -0.866444 1.259365 14 1 0 2.001703 1.265731 0.379957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833808 5.0087609 2.6463320 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402664820686 -1.374913680695 -0.151911390267 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 -2.402664820686 -1.374913680695 -0.151911390267 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 -2.402664820686 -1.374913680695 -0.151911390267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402664820686 -1.374913680695 -0.151911390267 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.401887678853 1.376264895129 0.151956571901 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 -2.401887678853 1.376264895129 0.151956571901 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 -2.401887678853 1.376264895129 0.151956571901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.401887678853 1.376264895129 0.151956571901 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.227805875545 2.681539241571 0.092093827463 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 -0.227805875545 2.681539241571 0.092093827463 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 -0.227805875545 2.681539241571 0.092093827463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.227805875545 2.681539241571 0.092093827463 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.272119445269 1.412599577452 -0.348885104002 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 2.272119445269 1.412599577452 -0.348885104002 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 2.272119445269 1.412599577452 -0.348885104002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.272119445269 1.412599577452 -0.348885104002 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271268436257 -1.413871356519 0.348884932209 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 2.271268436257 -1.413871356519 0.348884932209 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 2.271268436257 -1.413871356519 0.348884932209 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271268436257 -1.413871356519 0.348884932209 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.229329612900 -2.681458166747 -0.092233838991 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 -0.229329612900 -2.681458166747 -0.092233838991 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 -0.229329612900 -2.681458166747 -0.092233838991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.229329612900 -2.681458166747 -0.092233838991 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.225341713153 -2.281970602040 -0.427492041952 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 -4.225341713153 -2.281970602040 -0.427492041952 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.223989827199 2.284390078628 0.427654386606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.223989827199 2.284390078628 0.427654386606 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.164334870249 4.723817154487 0.300974705562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.164334870249 4.723817154487 0.300974705562 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.763881485178 1.636007573710 -2.379592365306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.763881485178 1.636007573710 -2.379592365306 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.781465456588 -2.394034094559 -0.717536657458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.781465456588 -2.394034094559 -0.717536657458 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.166976983045 -4.723715573191 -0.301307469155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.166976983045 -4.723715573191 -0.301307469155 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.762426657243 -1.637342015369 2.379854865445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.762426657243 -1.637342015369 2.379854865445 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782670433393 2.391884417187 0.718014586376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.782670433393 2.391884417187 0.718014586376 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3747181126 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= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17066706. 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) = -233.417419869 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38386 -0.36358 -0.32907 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13410 0.13700 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17484 0.19443 0.21604 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26641 0.34703 0.42526 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58822 0.60856 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71687 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85247 0.85692 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90709 0.91016 0.93844 0.94475 0.96802 Alpha virt. eigenvalues -- 1.04681 1.06101 1.07636 1.16829 1.23546 Alpha virt. eigenvalues -- 1.34781 1.36548 1.41140 1.49507 1.51541 Alpha virt. eigenvalues -- 1.58319 1.62087 1.72415 1.75285 1.85140 Alpha virt. eigenvalues -- 1.87244 1.87531 1.93259 1.96225 2.00911 Alpha virt. eigenvalues -- 2.04284 2.06400 2.16609 2.19666 2.21811 Alpha virt. eigenvalues -- 2.23964 2.33845 2.36174 2.39493 2.51280 Alpha virt. eigenvalues -- 2.54003 2.56761 2.61867 2.67866 2.69151 Alpha virt. eigenvalues -- 2.74927 2.96034 3.20049 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39081 4.62036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 1 1 C 1S 0.00049 -0.00100 0.09413 0.12584 0.69176 2 2S -0.00012 -0.00018 0.00427 0.00578 0.03438 3 2PX -0.00011 0.00000 -0.00019 -0.00028 0.00010 4 2PY -0.00001 -0.00004 0.00000 0.00020 -0.00007 5 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00153 0.00389 -0.00820 7 3PX 0.00013 0.00131 0.00107 0.00264 -0.00130 8 3PY -0.00035 0.00147 -0.00020 -0.00023 0.00070 9 3PZ -0.00001 0.00014 0.00014 0.00020 -0.00010 10 4XX 0.00000 -0.00005 -0.00102 -0.00139 -0.00650 11 4YY 0.00002 -0.00002 -0.00106 -0.00141 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00103 -0.00134 -0.00676 13 4XY -0.00004 0.00001 0.00006 0.00002 -0.00007 14 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 15 4YZ 0.00001 -0.00001 0.00000 -0.00001 -0.00002 16 2 C 1S 0.00049 0.00100 0.13606 -0.07849 0.69221 17 2S -0.00012 0.00018 0.00620 -0.00363 0.03441 18 2PX -0.00011 0.00000 -0.00029 0.00018 0.00010 19 2PY 0.00001 -0.00004 -0.00008 0.00018 0.00007 20 2PZ 0.00000 0.00005 0.00002 0.00000 0.00000 21 3S 0.00038 -0.00280 0.00294 -0.00297 -0.00821 22 3PX 0.00013 -0.00131 0.00203 -0.00201 -0.00130 23 3PY 0.00035 0.00148 0.00028 -0.00013 -0.00069 24 3PZ 0.00001 0.00014 -0.00021 0.00013 0.00010 25 4XX 0.00000 0.00005 -0.00148 0.00088 -0.00650 26 4YY 0.00002 0.00002 -0.00153 0.00088 -0.00680 27 4ZZ -0.00010 0.00005 -0.00148 0.00083 -0.00677 28 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 29 4XZ -0.00001 -0.00002 0.00000 0.00001 -0.00004 30 4YZ 0.00001 0.00001 -0.00001 0.00001 -0.00002 31 3 C 1S 0.01565 0.01660 0.81738 -0.54056 -0.11786 32 2S 0.00050 0.00063 0.04066 -0.02698 -0.00634 33 2PX -0.00015 -0.00007 0.00012 -0.00011 0.00021 34 2PY 0.00014 0.00001 -0.00011 0.00010 0.00021 35 2PZ 0.00000 0.00003 -0.00003 0.00004 0.00002 36 3S 0.00313 0.00516 -0.01229 0.00909 0.00525 37 3PX 0.00192 0.00167 -0.00011 0.00004 -0.00117 38 3PY -0.00123 -0.00216 0.00197 -0.00169 -0.00155 39 3PZ -0.00025 -0.00037 0.00032 -0.00015 -0.00010 40 4XX -0.00044 -0.00041 -0.00755 0.00504 0.00090 41 4YY -0.00023 -0.00027 -0.00766 0.00505 0.00098 42 4ZZ -0.00033 -0.00025 -0.00788 0.00516 0.00100 43 4XY 0.00008 0.00011 0.00014 -0.00007 -0.00002 44 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 45 4YZ -0.00004 0.00004 0.00001 -0.00001 0.00000 46 4 C 1S 0.70171 0.70232 -0.01876 0.01322 0.00214 47 2S 0.03524 0.03580 -0.00117 0.00071 0.00006 48 2PX -0.00006 -0.00004 0.00022 -0.00007 0.00004 49 2PY 0.00004 -0.00005 0.00001 0.00012 -0.00001 50 2PZ -0.00003 0.00003 -0.00002 0.00012 0.00002 51 3S -0.01079 -0.01911 0.00332 -0.00305 -0.00062 52 3PX 0.00093 0.00150 -0.00181 0.00122 0.00027 53 3PY -0.00118 0.00224 0.00012 -0.00014 0.00001 54 3PZ 0.00016 -0.00088 0.00000 -0.00074 -0.00013 55 4XX -0.00642 -0.00621 -0.00010 0.00006 0.00004 56 4YY -0.00663 -0.00604 -0.00003 0.00002 0.00002 57 4ZZ -0.00634 -0.00614 0.00008 -0.00011 -0.00004 58 4XY 0.00003 -0.00001 0.00017 -0.00009 -0.00004 59 4XZ 0.00002 0.00006 0.00005 -0.00001 -0.00002 60 4YZ 0.00009 -0.00002 -0.00005 0.00001 0.00002 61 5 C 1S 0.70214 -0.70189 -0.01203 -0.01954 0.00214 62 2S 0.03527 -0.03578 -0.00079 -0.00111 0.00006 63 2PX -0.00006 0.00004 0.00017 0.00016 0.00004 64 2PY -0.00004 -0.00005 -0.00006 0.00011 0.00001 65 2PZ 0.00003 0.00003 -0.00003 0.00011 -0.00002 66 3S -0.01080 0.01911 0.00185 0.00412 -0.00062 67 3PX 0.00093 -0.00150 -0.00118 -0.00184 0.00027 68 3PY 0.00118 0.00224 -0.00006 -0.00017 -0.00001 69 3PZ -0.00016 -0.00088 0.00029 -0.00068 0.00013 70 4XX -0.00643 0.00621 -0.00007 -0.00009 0.00004 71 4YY -0.00663 0.00604 -0.00002 -0.00003 0.00002 72 4ZZ -0.00635 0.00613 0.00003 0.00013 -0.00004 73 4XY -0.00003 -0.00001 -0.00012 -0.00015 0.00004 74 4XZ -0.00002 0.00006 -0.00004 -0.00003 0.00002 75 4YZ 0.00009 0.00002 -0.00004 -0.00003 0.00002 76 6 C 1S 0.01566 -0.01659 0.53806 0.81901 -0.11786 77 2S 0.00050 -0.00063 0.02673 0.04082 -0.00634 78 2PX -0.00015 0.00007 0.00007 0.00015 0.00021 79 2PY -0.00014 0.00001 0.00007 0.00014 -0.00021 80 2PZ 0.00000 0.00003 0.00001 0.00004 -0.00002 81 3S 0.00313 -0.00515 -0.00771 -0.01319 0.00525 82 3PX 0.00192 -0.00167 -0.00009 -0.00008 -0.00117 83 3PY 0.00123 -0.00216 -0.00114 -0.00233 0.00155 84 3PZ 0.00025 -0.00037 -0.00024 -0.00026 0.00010 85 4XX -0.00044 0.00041 -0.00495 -0.00760 0.00090 86 4YY -0.00023 0.00027 -0.00504 -0.00766 0.00098 87 4ZZ -0.00033 0.00025 -0.00521 -0.00785 0.00100 88 4XY -0.00008 0.00011 -0.00010 -0.00012 0.00002 89 4XZ -0.00002 0.00005 0.00000 0.00003 -0.00001 90 4YZ -0.00004 -0.00004 0.00000 0.00002 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 -0.00003 -0.00032 92 2S 0.00011 0.00040 0.00041 0.00061 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00006 0.00000 -0.00032 94 2S 0.00011 -0.00040 0.00062 -0.00040 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00034 0.00022 0.00003 96 2S 0.00035 0.00029 0.00124 -0.00074 0.00009 97 10 H 1S -0.00007 0.00025 -0.00022 0.00007 0.00001 98 2S 0.00205 0.00191 0.00026 -0.00047 -0.00008 99 11 H 1S -0.00006 -0.00018 0.00001 -0.00010 0.00002 100 2S 0.00177 -0.00206 0.00041 -0.00003 0.00007 101 12 H 1S -0.00008 0.00004 -0.00023 -0.00034 0.00003 102 2S 0.00035 -0.00029 0.00084 0.00117 0.00009 103 13 H 1S -0.00007 -0.00025 -0.00017 -0.00015 0.00001 104 2S 0.00205 -0.00191 0.00005 0.00054 -0.00008 105 14 H 1S -0.00006 0.00018 -0.00003 0.00010 0.00002 106 2S 0.00177 0.00206 0.00036 0.00018 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S 0.69457 -0.09458 0.10670 0.07105 0.08167 2 2S 0.03509 0.18048 -0.20847 -0.14111 -0.16627 3 2PX 0.00019 0.05321 0.00142 -0.06318 -0.01273 4 2PY 0.00030 0.02128 -0.04042 0.08258 0.10011 5 2PZ 0.00003 0.00606 -0.00473 0.00073 0.01324 6 3S -0.01777 0.11776 -0.15108 -0.09249 -0.12215 7 3PX -0.00408 0.00427 0.01018 0.01017 0.02884 8 3PY -0.00310 0.00420 -0.00769 0.01914 0.02989 9 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00662 10 4XX -0.00622 0.00286 0.00107 -0.00650 -0.00383 11 4YY -0.00607 0.00287 -0.00517 0.00716 0.00766 12 4ZZ -0.00651 -0.01027 0.01055 0.00638 0.00662 13 4XY -0.00016 -0.00053 -0.00090 0.00512 -0.00013 14 4XZ 0.00000 0.00116 -0.00116 -0.00107 -0.00078 15 4YZ 0.00006 0.00143 -0.00213 0.00023 0.00007 16 2 C 1S -0.69414 -0.09459 0.10661 -0.07119 -0.08167 17 2S -0.03507 0.18048 -0.20830 0.14137 0.16626 18 2PX -0.00019 0.05320 0.00152 0.06322 0.01280 19 2PY 0.00030 -0.02131 0.04052 0.08249 0.10011 20 2PZ 0.00003 -0.00607 0.00474 0.00071 0.01324 21 3S 0.01776 0.11776 -0.15097 0.09268 0.12214 22 3PX 0.00407 0.00427 0.01017 -0.01017 -0.02882 23 3PY -0.00310 -0.00420 0.00771 0.01913 0.02990 24 3PZ -0.00057 -0.00032 0.00006 0.00161 0.00662 25 4XX 0.00622 0.00286 0.00108 0.00650 0.00382 26 4YY 0.00607 0.00287 -0.00518 -0.00716 -0.00766 27 4ZZ 0.00650 -0.01027 0.01054 -0.00639 -0.00662 28 4XY -0.00016 0.00053 0.00090 0.00511 -0.00013 29 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 30 4YZ -0.00006 0.00143 -0.00213 -0.00023 -0.00007 31 3 C 1S 0.10460 -0.09345 0.01364 -0.12704 -0.01629 32 2S 0.00568 0.17797 -0.02652 0.24753 0.03184 33 2PX -0.00014 -0.00903 0.11130 -0.01557 -0.17695 34 2PY -0.00015 -0.05392 0.01223 -0.01929 -0.00987 35 2PZ 0.00001 -0.00479 -0.00837 -0.00445 0.02483 36 3S -0.00857 0.11453 -0.02377 0.19633 0.04512 37 3PX 0.00106 0.00190 0.01988 0.00159 -0.04359 38 3PY 0.00328 -0.00372 0.00461 0.00224 -0.00771 39 3PZ 0.00016 -0.00039 -0.00141 -0.00040 0.00630 40 4XX -0.00067 0.00322 0.00218 0.00281 -0.00229 41 4YY -0.00078 0.00207 -0.00011 0.00072 0.00003 42 4ZZ -0.00089 -0.00996 0.00165 -0.01210 -0.00186 43 4XY 0.00005 0.00092 -0.00963 0.00153 0.00825 44 4XZ -0.00003 -0.00143 -0.00122 -0.00184 0.00177 45 4YZ 0.00001 0.00130 0.00062 0.00177 -0.00138 46 4 C 1S -0.00158 -0.08891 -0.11041 -0.06487 0.09968 47 2S -0.00028 0.16585 0.21376 0.12507 -0.20103 48 2PX -0.00004 -0.03813 0.02301 -0.04490 -0.01755 49 2PY 0.00000 -0.01952 -0.03973 0.06593 -0.09942 50 2PZ -0.00002 0.01077 0.00824 0.00042 0.02961 51 3S 0.00343 0.13042 0.18397 0.10923 -0.19906 52 3PX -0.00111 -0.00740 0.01052 -0.00691 -0.01098 53 3PY -0.00059 -0.00398 -0.00528 0.01486 -0.03773 54 3PZ 0.00049 -0.00116 0.00156 -0.00203 0.01320 55 4XX -0.00009 0.00180 -0.00533 0.00610 0.00042 56 4YY -0.00005 0.00131 0.00352 -0.00675 0.01030 57 4ZZ -0.00004 -0.00319 0.00003 -0.00075 -0.00400 58 4XY 0.00001 -0.00046 0.00175 -0.00409 -0.00252 59 4XZ -0.00002 -0.00095 0.00126 -0.00099 -0.00146 60 4YZ -0.00004 -0.00087 -0.00149 0.00243 -0.00407 61 5 C 1S 0.00158 -0.08891 -0.11032 0.06501 -0.09969 62 2S 0.00028 0.16585 0.21360 -0.12534 0.20104 63 2PX 0.00004 -0.03811 0.02309 0.04491 0.01750 64 2PY 0.00000 0.01954 0.03980 0.06586 -0.09942 65 2PZ -0.00002 -0.01077 -0.00824 0.00043 0.02960 66 3S -0.00343 0.13043 0.18383 -0.10946 0.19907 67 3PX 0.00111 -0.00740 0.01053 0.00690 0.01095 68 3PY -0.00059 0.00399 0.00530 0.01485 -0.03773 69 3PZ 0.00049 0.00116 -0.00156 -0.00203 0.01321 70 4XX 0.00009 0.00180 -0.00534 -0.00610 -0.00043 71 4YY 0.00005 0.00131 0.00353 0.00675 -0.01030 72 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00399 73 4XY 0.00001 0.00046 -0.00175 -0.00408 -0.00252 74 4XZ -0.00002 0.00094 -0.00126 -0.00099 -0.00146 75 4YZ 0.00004 -0.00087 -0.00149 -0.00243 0.00407 76 6 C 1S -0.10472 -0.09345 0.01380 0.12702 0.01629 77 2S -0.00569 0.17796 -0.02683 -0.24751 -0.03184 78 2PX 0.00014 -0.00900 0.11130 0.01542 0.17695 79 2PY -0.00015 0.05393 -0.01231 -0.01929 -0.00997 80 2PZ 0.00001 0.00480 0.00836 -0.00447 0.02483 81 3S 0.00857 0.11452 -0.02402 -0.19630 -0.04512 82 3PX -0.00106 0.00190 0.01987 -0.00161 0.04358 83 3PY 0.00328 0.00372 -0.00462 0.00224 -0.00774 84 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00630 85 4XX 0.00067 0.00322 0.00218 -0.00281 0.00229 86 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 87 4ZZ 0.00089 -0.00996 0.00167 0.01209 0.00186 88 4XY 0.00005 -0.00092 0.00963 0.00152 0.00825 89 4XZ -0.00003 0.00143 0.00122 -0.00184 0.00177 90 4YZ -0.00001 0.00130 0.00062 -0.00177 0.00138 91 7 H 1S -0.00031 0.03718 -0.06380 -0.03931 -0.07810 92 2S 0.00038 0.00395 -0.01384 -0.00177 -0.02240 93 8 H 1S 0.00031 0.03719 -0.06375 0.03939 0.07809 94 2S -0.00038 0.00395 -0.01384 0.00179 0.02240 95 9 H 1S -0.00007 0.03730 -0.00377 0.07613 0.00677 96 2S -0.00029 0.00380 -0.00141 0.01651 0.00274 97 10 H 1S -0.00010 0.04226 0.06656 0.03886 -0.09246 98 2S 0.00014 0.00201 0.01522 0.00590 -0.03349 99 11 H 1S 0.00008 0.03979 0.07052 -0.04060 0.09369 100 2S 0.00012 0.00520 0.01518 -0.00875 0.03607 101 12 H 1S 0.00007 0.03730 -0.00386 -0.07613 -0.00677 102 2S 0.00029 0.00380 -0.00143 -0.01651 -0.00274 103 13 H 1S 0.00010 0.04226 0.06650 -0.03894 0.09245 104 2S -0.00014 0.00201 0.01521 -0.00592 0.03349 105 14 H 1S -0.00008 0.03979 0.07057 0.04051 -0.09368 106 2S -0.00012 0.00520 0.01519 0.00873 -0.03606 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 1 1 C 1S 0.05624 0.00477 -0.06179 0.02904 0.00819 2 2S -0.11642 -0.01021 0.12991 -0.05756 -0.01418 3 2PX 0.13638 0.20006 -0.08292 0.10274 -0.15381 4 2PY -0.13950 0.10365 -0.06511 0.02285 0.22445 5 2PZ -0.00525 0.02176 0.00184 0.06825 0.02153 6 3S -0.09320 -0.01647 0.11751 -0.09079 -0.02048 7 3PX 0.05174 0.06984 -0.05229 0.01961 -0.05792 8 3PY -0.03493 0.03243 -0.02400 0.00310 0.08185 9 3PZ 0.00016 0.00618 0.00156 0.03026 0.00839 10 4XX 0.00311 -0.00260 0.00506 -0.00385 -0.00088 11 4YY -0.00406 -0.00195 -0.00929 0.00363 0.00341 12 4ZZ 0.00442 -0.00021 -0.00407 0.00303 0.00086 13 4XY -0.00665 0.00155 0.00955 -0.00952 0.00234 14 4XZ -0.00087 -0.00043 0.00381 0.00150 0.00069 15 4YZ -0.00218 -0.00088 0.00014 0.00047 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0.15714 0.15342 -0.11880 4 2PY 0.03938 0.14695 -0.06959 -0.10601 -0.06533 5 2PZ 0.00563 0.00247 0.00427 0.00536 -0.02452 6 3S 0.60011 -0.35669 -0.90289 -0.74291 1.74816 7 3PX -0.03718 0.03807 -0.24599 -0.23480 0.34956 8 3PY -0.01699 -0.14282 0.04498 0.03087 0.16181 9 3PZ -0.00815 0.00068 -0.03338 -0.02562 0.04594 10 4XX -1.07691 0.45084 0.82032 0.45099 -1.00448 11 4YY -0.95422 0.63189 0.64998 0.35809 -1.15958 12 4ZZ -1.03946 0.56869 0.73414 0.30018 -0.90422 13 4XY -0.00665 0.05388 -0.07814 -0.12359 0.10719 14 4XZ -0.00891 0.00127 0.00379 0.01383 0.00875 15 4YZ 0.01474 0.01803 -0.01868 -0.00940 -0.02275 16 2 C 1S -0.26883 -0.14338 0.19147 0.08651 0.24381 17 2S 1.78578 0.95067 -1.03627 -0.44309 -1.42759 18 2PX 0.01787 0.10162 0.15718 0.15353 0.11869 19 2PY -0.03940 0.14690 0.06950 0.10589 -0.06544 20 2PZ -0.00564 0.00247 -0.00429 -0.00539 -0.02452 21 3S 0.60026 0.35665 -0.90305 -0.74360 -1.74783 22 3PX -0.03710 -0.03816 -0.24610 -0.23491 -0.34933 23 3PY 0.01696 -0.14280 -0.04477 -0.03068 0.16200 24 3PZ 0.00814 0.00067 0.03341 0.02565 0.04595 25 4XX -1.07691 -0.45077 0.82037 0.45156 1.00440 26 4YY -0.95422 -0.63192 0.64985 0.35851 1.15932 27 4ZZ -1.03947 -0.56867 0.73412 0.30059 0.90409 28 4XY 0.00674 0.05377 0.07801 0.12358 0.10723 29 4XZ 0.00892 0.00125 -0.00381 -0.01385 0.00875 30 4YZ 0.01473 -0.01804 -0.01869 -0.00940 0.02275 31 3 C 1S -0.16090 -0.29554 -0.13843 -0.26720 -0.05303 32 2S 1.13924 1.82631 0.78094 1.55319 0.20424 33 2PX -0.08435 -0.01638 0.17220 0.03293 0.17194 34 2PY -0.06923 0.04817 0.06420 0.14179 0.07185 35 2PZ -0.00121 0.00951 -0.00281 0.01211 -0.01319 36 3S 0.21839 0.92609 0.64631 1.75727 0.49626 37 3PX -0.00099 -0.00711 -0.23907 0.07653 -0.29180 38 3PY 0.06486 -0.08813 -0.13444 -0.38671 -0.17272 39 3PZ -0.01154 -0.00377 -0.01991 -0.05653 0.02452 40 4XX -0.56054 -1.14348 -0.54857 -1.27943 -0.26062 41 4YY -0.63427 -1.14066 -0.56476 -1.03616 -0.20597 42 4ZZ -0.62116 -1.14575 -0.50510 -1.00087 -0.17248 43 4XY 0.02978 -0.02960 -0.16091 -0.00753 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3PZ 0.01155 -0.00378 0.01990 0.05658 0.02448 85 4XX -0.56054 1.14342 -0.54844 -1.27933 0.26109 86 4YY -0.63423 1.14070 -0.56493 -1.03615 0.20661 87 4ZZ -0.62115 1.14574 -0.50510 -1.00084 0.17296 88 4XY -0.02983 -0.02960 0.16090 0.00763 -0.14300 89 4XZ 0.00874 0.00427 0.01757 -0.02202 -0.01270 90 4YZ 0.00425 0.00610 0.02702 -0.01573 0.00511 91 7 H 1S 0.12414 -0.05411 -0.07382 -0.03066 0.07096 92 2S -0.23412 0.08893 0.08407 0.04318 -0.13600 93 8 H 1S 0.12415 0.05411 -0.07383 -0.03069 -0.07095 94 2S -0.23410 -0.08893 0.08405 0.04326 0.13601 95 9 H 1S 0.08172 0.12135 0.07265 0.07888 0.02864 96 2S -0.14582 -0.20293 -0.08889 -0.14043 -0.00939 97 10 H 1S 0.06054 0.02627 0.09174 -0.00665 0.01741 98 2S -0.11492 -0.19262 -0.31345 0.20055 -0.29521 99 11 H 1S 0.02633 -0.02695 0.07564 -0.03952 -0.02450 100 2S -0.16209 0.09958 -0.26457 0.15533 0.27026 101 12 H 1S 0.08173 -0.12137 0.07265 0.07889 -0.02868 102 2S -0.14579 0.20296 -0.08891 -0.14044 0.00945 103 13 H 1S 0.06054 -0.02625 0.09168 -0.00662 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0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00670 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70644 49 2PY 0.69336 50 2PZ 0.70845 51 3S 0.59895 52 3PX 0.30013 53 3PY 0.25672 54 3PZ 0.33746 55 4XX 0.00060 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00979 59 4XZ 0.00713 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70645 64 2PY 0.69337 65 2PZ 0.70843 66 3S 0.59896 67 3PX 0.30009 68 3PY 0.25675 69 3PZ 0.33748 70 4XX 0.00060 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00980 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74658 79 2PY 0.73951 80 2PZ 0.56640 81 3S 0.52844 82 3PX 0.17775 83 3PY 0.23345 84 3PZ 0.41768 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00955 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34368 93 8 H 1S 0.53372 94 2S 0.34367 95 9 H 1S 0.53324 96 2S 0.34187 97 10 H 1S 0.52386 98 2S 0.32852 99 11 H 1S 0.52697 100 2S 0.33318 101 12 H 1S 0.53325 102 2S 0.34186 103 13 H 1S 0.52384 104 2S 0.32855 105 14 H 1S 0.52695 106 2S 0.33320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825981 0.429161 -0.031660 -0.028930 -0.030634 0.670250 2 C 0.429161 4.825958 0.670258 -0.030635 -0.028927 -0.031665 3 C -0.031660 0.670258 4.922816 0.372510 -0.028678 -0.037667 4 C -0.028930 -0.030635 0.372510 5.040196 0.362500 -0.028676 5 C -0.030634 -0.028927 -0.028678 0.362500 5.040186 0.372516 6 C 0.670250 -0.031665 -0.037667 -0.028676 0.372516 4.922819 7 H 0.361992 -0.049164 0.006190 -0.000089 0.006349 -0.049848 8 H -0.049164 0.361994 -0.049849 0.006350 -0.000089 0.006190 9 H 0.005228 -0.035668 0.361649 -0.055436 0.004289 0.000227 10 H 0.003187 -0.006245 -0.041558 0.360158 -0.035403 0.001170 11 H 0.002299 0.000788 0.003500 -0.032530 0.365524 -0.030331 12 H -0.035669 0.005228 0.000227 0.004289 -0.055435 0.361653 13 H -0.006252 0.003189 0.001170 -0.035408 0.360159 -0.041568 14 H 0.000788 0.002297 -0.030335 0.365526 -0.032531 0.003500 7 8 9 10 11 12 1 C 0.361992 -0.049164 0.005228 0.003187 0.002299 -0.035669 2 C -0.049164 0.361994 -0.035668 -0.006245 0.000788 0.005228 3 C 0.006190 -0.049849 0.361649 -0.041558 0.003500 0.000227 4 C -0.000089 0.006350 -0.055436 0.360158 -0.032530 0.004289 5 C 0.006349 -0.000089 0.004289 -0.035403 0.365524 -0.055435 6 C -0.049848 0.006190 0.000227 0.001170 -0.030331 0.361653 7 H 0.615764 -0.005759 -0.000167 0.000013 -0.000145 -0.007567 8 H -0.005759 0.615760 -0.007567 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007567 0.604657 0.002229 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002229 0.609635 -0.009105 -0.000053 11 H -0.000145 0.000009 -0.000150 -0.009105 0.600991 -0.004140 12 H -0.007567 -0.000167 0.000012 -0.000053 -0.004140 0.604646 13 H -0.000180 0.000013 -0.000053 0.006398 -0.037867 0.002231 14 H 0.000009 -0.000145 -0.004139 -0.037872 0.001300 -0.000150 13 14 1 C -0.006252 0.000788 2 C 0.003189 0.002297 3 C 0.001170 -0.030335 4 C -0.035408 0.365526 5 C 0.360159 -0.032531 6 C -0.041568 0.003500 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000053 -0.004139 10 H 0.006398 -0.037872 11 H -0.037867 0.001300 12 H 0.002231 -0.000150 13 H 0.609664 -0.009110 14 H -0.009110 0.601010 Mulliken charges: 1 1 C -0.116577 2 C -0.116567 3 C -0.118573 4 C -0.299824 5 C -0.299827 6 C -0.118571 7 H 0.122601 8 H 0.122605 9 H 0.124889 10 H 0.147627 11 H 0.139856 12 H 0.124894 13 H 0.147615 14 H 0.139851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006025 2 C 0.006038 3 C 0.006316 4 C -0.012346 5 C -0.012356 6 C 0.006323 Electronic spatial extent (au): = 510.8977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= -0.0001 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7570 ZZ= -38.5356 XY= -0.0002 XZ= -0.0002 YZ= 0.4006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6489 YY= 1.0648 ZZ= -2.7137 XY= -0.0002 XZ= -0.0002 YZ= 0.4006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6553 YYY= -0.0009 ZZZ= 0.0001 XYY= 0.6957 XXY= 0.0019 XXZ= -0.0004 XZZ= 2.9736 YZZ= -0.0006 YYZ= -0.0004 XYZ= -0.4084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9687 YYYY= -298.6357 ZZZZ= -58.1491 XXXY= -0.0026 XXXZ= 0.0004 YYYX= 0.0017 YYYZ= 3.7661 ZZZX= -0.0010 ZZZY= -1.5739 XXYY= -104.0369 XXZZ= -65.0873 YYZZ= -66.6048 XXYZ= 2.9567 YYXZ= -0.0011 ZZXY= -0.0004 N-N= 2.183747181126D+02 E-N=-9.765341987876D+02 KE= 2.310713214033D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186315 15.882194 2 O -10.186115 15.887970 3 O -10.180663 15.878423 4 O -10.180659 15.878941 5 O -10.178184 15.878754 6 O -10.177863 15.886296 7 O -0.830328 1.424502 8 O -0.735724 1.479399 9 O -0.735373 1.570457 10 O -0.612211 1.435774 11 O -0.584461 1.399977 12 O -0.500034 0.935359 13 O -0.478325 1.209519 14 O -0.440861 1.000992 15 O -0.418722 1.378086 16 O -0.408695 1.207552 17 O -0.383865 1.203033 18 O -0.363581 1.065230 19 O -0.329072 1.375281 20 O -0.311839 1.341036 21 O -0.300708 1.026226 22 O -0.203251 1.190660 23 V -0.017216 1.267631 24 V 0.088378 1.113148 25 V 0.097560 1.114313 26 V 0.134105 0.915250 27 V 0.136996 1.050433 28 V 0.149968 1.000476 29 V 0.168559 1.266104 30 V 0.174843 1.226547 31 V 0.194432 1.177250 32 V 0.216043 1.086195 33 V 0.236959 1.438282 34 V 0.262691 1.660773 35 V 0.266413 1.448039 36 V 0.347030 1.431907 37 V 0.425263 1.886769 38 V 0.487089 1.512797 39 V 0.501647 1.713295 40 V 0.528905 1.953605 41 V 0.547216 1.769064 42 V 0.584231 2.162203 43 V 0.588215 1.974569 44 V 0.608562 2.151697 45 V 0.610811 2.059661 46 V 0.637012 2.108684 47 V 0.648296 2.477862 48 V 0.656130 2.009186 49 V 0.660845 2.312570 50 V 0.716868 2.239166 51 V 0.732896 2.198521 52 V 0.767230 2.558069 53 V 0.832924 2.604800 54 V 0.852467 2.738977 55 V 0.856916 2.494041 56 V 0.867484 2.719472 57 V 0.876757 2.633551 58 V 0.907088 2.702575 59 V 0.910162 2.464623 60 V 0.938444 2.609087 61 V 0.944750 2.675912 62 V 0.968015 2.497611 63 V 1.046811 2.081711 64 V 1.061010 2.260741 65 V 1.076363 2.200244 66 V 1.168294 2.278658 67 V 1.235455 2.286437 68 V 1.347807 2.475597 69 V 1.365480 2.406352 70 V 1.411400 2.460048 71 V 1.495074 2.629130 72 V 1.515408 2.709071 73 V 1.583191 2.714432 74 V 1.620866 2.787130 75 V 1.724147 3.066714 76 V 1.752850 2.803118 77 V 1.851402 3.071301 78 V 1.872437 3.152990 79 V 1.875314 3.142503 80 V 1.932587 3.326754 81 V 1.962252 3.505156 82 V 2.009111 3.468318 83 V 2.042840 3.295255 84 V 2.064001 3.407189 85 V 2.166089 3.491677 86 V 2.196657 3.570081 87 V 2.218114 3.541107 88 V 2.239642 3.489033 89 V 2.338448 3.662072 90 V 2.361743 3.714506 91 V 2.394932 3.749428 92 V 2.512801 3.905851 93 V 2.540029 4.147596 94 V 2.567606 3.887480 95 V 2.618667 4.105488 96 V 2.678661 4.283511 97 V 2.691508 4.612003 98 V 2.749273 4.434022 99 V 2.960343 4.843847 100 V 3.200490 4.950097 101 V 4.094916 10.158857 102 V 4.165713 10.207405 103 V 4.171303 10.224782 104 V 4.363692 10.191245 105 V 4.390809 10.253025 106 V 4.620357 10.358639 Total kinetic energy from orbitals= 2.310713214033D+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 0.001086059 0.000078434 -0.001522228 2 6 0.001098615 -0.000090061 0.001522176 3 6 -0.001483680 0.004624074 0.003872469 4 6 0.008414775 0.000093404 -0.004549768 5 6 0.008400825 -0.000090526 0.004607554 6 6 -0.001487462 -0.004597699 -0.003877414 7 1 0.001290192 -0.003308932 0.000433238 8 1 0.001284546 0.003309392 -0.000435268 9 1 -0.004399706 0.001341852 -0.000325311 10 1 -0.000443300 -0.000069031 0.005006829 11 1 -0.004450258 0.002310164 0.004590695 12 1 -0.004401475 -0.001350862 0.000326140 13 1 -0.000442689 0.000069483 -0.005042137 14 1 -0.004466441 -0.002319692 -0.004606976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008414775 RMS 0.003377637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006658448 RMS 0.002403054 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09485 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27767 0.31022 0.31651 Eigenvalues --- 0.32386 0.32393 0.32881 0.32886 0.35141 Eigenvalues --- 0.35142 0.35175 0.35177 0.35486 0.53761 Eigenvalues --- 0.55626 RFO step: Lambda=-2.16921768D-03 EMin= 5.33589574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482360 RMS(Int)= 0.00052397 Iteration 2 RMS(Cart)= 0.00054409 RMS(Int)= 0.00025670 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76791 0.00395 0.00000 0.01207 0.01215 2.78006 R2 2.53653 -0.00177 0.00000 -0.00273 -0.00266 2.53387 R3 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R4 2.53652 -0.00177 0.00000 -0.00271 -0.00265 2.53388 R5 2.05445 0.00027 0.00000 0.00075 0.00075 2.05520 R6 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R7 2.05391 0.00117 0.00000 0.00329 0.00329 2.05721 R8 2.91133 0.00334 0.00000 0.01031 0.01013 2.92145 R9 2.10131 -0.00495 0.00000 -0.01518 -0.01518 2.08613 R10 2.09262 -0.00666 0.00000 -0.02012 -0.02012 2.07250 R11 2.83802 0.00594 0.00000 0.01763 0.01763 2.85565 R12 2.09253 -0.00663 0.00000 -0.02004 -0.02004 2.07249 R13 2.10143 -0.00498 0.00000 -0.01529 -0.01529 2.08614 R14 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 A1 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A2 2.04183 0.00277 0.00000 0.01956 0.01942 2.06125 A3 2.13635 -0.00443 0.00000 -0.02484 -0.02497 2.11138 A4 2.10497 0.00167 0.00000 0.00538 0.00526 2.11023 A5 2.04187 0.00276 0.00000 0.01953 0.01939 2.06125 A6 2.13634 -0.00443 0.00000 -0.02484 -0.02497 2.11137 A7 2.12773 -0.00197 0.00000 -0.01439 -0.01467 2.11306 A8 2.13621 -0.00351 0.00000 -0.02108 -0.02123 2.11497 A9 2.01880 0.00546 0.00000 0.03438 0.03414 2.05295 A10 1.97860 0.00002 0.00000 -0.00626 -0.00678 1.97182 A11 1.88470 0.00055 0.00000 0.00723 0.00757 1.89227 A12 1.92559 -0.00070 0.00000 -0.00296 -0.00295 1.92264 A13 1.91231 0.00015 0.00000 0.00590 0.00589 1.91819 A14 1.90959 0.00067 0.00000 0.00592 0.00623 1.91581 A15 1.84837 -0.00073 0.00000 -0.01007 -0.01014 1.83823 A16 1.97864 0.00001 0.00000 -0.00628 -0.00680 1.97184 A17 1.90964 0.00067 0.00000 0.00589 0.00620 1.91584 A18 1.91220 0.00015 0.00000 0.00596 0.00594 1.91814 A19 1.92568 -0.00070 0.00000 -0.00302 -0.00301 1.92266 A20 1.88458 0.00055 0.00000 0.00731 0.00766 1.89224 A21 1.84840 -0.00074 0.00000 -0.01009 -0.01016 1.83824 A22 2.12767 -0.00196 0.00000 -0.01436 -0.01464 2.11303 A23 2.13624 -0.00351 0.00000 -0.02111 -0.02126 2.11498 A24 2.01883 0.00546 0.00000 0.03437 0.03413 2.05296 D1 0.18603 0.00064 0.00000 0.02394 0.02421 0.21024 D2 -2.95321 -0.00003 0.00000 -0.00551 -0.00553 -2.95875 D3 -2.95320 -0.00002 0.00000 -0.00546 -0.00549 -2.95868 D4 0.19075 -0.00069 0.00000 -0.03491 -0.03523 0.15552 D5 0.02731 -0.00014 0.00000 -0.00086 -0.00098 0.02634 D6 3.13555 -0.00079 0.00000 -0.04143 -0.04068 3.09487 D7 -3.11678 0.00057 0.00000 0.03024 0.02964 -3.08714 D8 -0.00854 -0.00008 0.00000 -0.01033 -0.01006 -0.01860 D9 0.02717 -0.00014 0.00000 -0.00082 -0.00094 0.02623 D10 3.13544 -0.00079 0.00000 -0.04143 -0.04067 3.09477 D11 -3.11690 0.00057 0.00000 0.03032 0.02972 -3.08718 D12 -0.00863 -0.00008 0.00000 -0.01028 -0.01001 -0.01864 D13 -0.40854 -0.00057 0.00000 -0.03977 -0.03971 -0.44825 D14 1.71358 0.00001 0.00000 -0.03123 -0.03130 1.68228 D15 -2.55708 -0.00093 0.00000 -0.04074 -0.04073 -2.59781 D16 2.76427 0.00019 0.00000 -0.00080 -0.00039 2.76388 D17 -1.39679 0.00078 0.00000 0.00775 0.00802 -1.38877 D18 0.61573 -0.00016 0.00000 -0.00177 -0.00141 0.61433 D19 0.56974 0.00120 0.00000 0.05996 0.06023 0.62998 D20 2.72725 0.00081 0.00000 0.05601 0.05613 2.78338 D21 -1.53666 0.00038 0.00000 0.05056 0.05078 -1.48587 D22 -1.53685 0.00039 0.00000 0.05069 0.05091 -1.48594 D23 0.62066 -0.00001 0.00000 0.04674 0.04681 0.66746 D24 2.63994 -0.00043 0.00000 0.04130 0.04146 2.68139 D25 2.72706 0.00081 0.00000 0.05612 0.05625 2.78331 D26 -1.39862 0.00041 0.00000 0.05218 0.05214 -1.34647 D27 0.62067 -0.00001 0.00000 0.04673 0.04679 0.66746 D28 -0.40869 -0.00057 0.00000 -0.03973 -0.03967 -0.44836 D29 2.76415 0.00019 0.00000 -0.00079 -0.00038 2.76377 D30 -2.55740 -0.00092 0.00000 -0.04060 -0.04059 -2.59799 D31 0.61544 -0.00016 0.00000 -0.00166 -0.00130 0.61415 D32 1.71325 0.00001 0.00000 -0.03107 -0.03115 1.68210 D33 -1.39710 0.00078 0.00000 0.00787 0.00814 -1.38896 Item Value Threshold Converged? Maximum Force 0.006658 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089690 0.001800 NO RMS Displacement 0.024957 0.001200 NO Predicted change in Energy=-1.135486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261200 -0.728577 -0.098595 2 6 0 -1.260789 0.729287 0.098613 3 6 0 -0.116476 1.427669 0.071295 4 6 0 1.206140 0.747384 -0.195989 5 6 0 1.205697 -0.748047 0.196059 6 6 0 -0.117281 -1.427600 -0.071316 7 1 0 -2.217804 -1.225962 -0.241130 8 1 0 -2.217110 1.227220 0.241122 9 1 0 -0.115087 2.511481 0.173550 10 1 0 1.442984 0.854579 -1.268876 11 1 0 2.012473 -1.270289 -0.332293 12 1 0 -0.116484 -2.511402 -0.173671 13 1 0 1.442334 -0.855321 1.268989 14 1 0 2.013141 1.269155 0.332495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471143 0.000000 3 C 2.447172 1.340870 0.000000 4 C 2.876754 2.484523 1.511140 0.000000 5 C 2.484508 2.876728 2.549009 1.545967 0.000000 6 C 1.340869 2.447172 2.858828 2.549028 1.511143 7 H 1.087565 2.203248 3.399256 3.952154 3.484235 8 H 2.203250 1.087564 2.116998 3.484243 3.952128 9 H 3.447552 2.120014 1.088626 2.234780 3.517030 10 H 3.344929 3.032509 2.134573 1.103934 2.184205 11 H 3.326410 3.859822 3.460388 2.177097 1.096713 12 H 2.120018 3.447555 3.946680 3.517032 2.234789 13 H 3.032400 3.344792 3.012707 2.184173 1.103940 14 H 3.859804 3.326375 2.151424 1.096718 2.177082 6 7 8 9 10 6 C 0.000000 7 H 2.117000 0.000000 8 H 3.399260 2.500133 0.000000 9 H 3.946685 4.308347 2.464222 0.000000 10 H 3.012792 4.334314 3.976837 2.693232 0.000000 11 H 2.151443 4.231491 4.945272 4.368543 2.390934 12 H 1.088624 2.464235 4.308361 5.034870 3.867976 13 H 2.134555 3.976738 4.334169 3.867933 3.060150 14 H 3.460383 4.945255 4.231445 2.469412 1.749669 11 12 13 14 11 H 0.000000 12 H 2.469408 0.000000 13 H 1.749675 2.693286 0.000000 14 H 2.625017 4.368537 2.390865 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 -1.265376 -0.729300 -0.092290 2 6 0 -1.264840 0.730214 0.092315 3 6 0 -0.120470 1.428238 0.058945 4 6 0 1.202086 0.745558 -0.202472 5 6 0 1.201524 -0.746429 0.202483 6 6 0 -0.121515 -1.428157 -0.058990 7 1 0 -2.222023 -1.227818 -0.230507 8 1 0 -2.221117 1.229439 0.230531 9 1 0 -0.118989 2.512893 0.151832 10 1 0 1.438920 0.843460 -1.276248 11 1 0 2.008248 -1.273283 -0.321350 12 1 0 -0.120809 -2.512802 -0.151977 13 1 0 1.438171 -0.844447 1.276296 14 1 0 2.009139 1.271809 0.321472 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297380 5.0253884 2.6430645 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1129333759 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= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001393 -0.000004 0.000041 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066706. 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) = -233.418607972 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 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 -0.001302010 0.002750144 0.001186987 2 6 -0.001300453 -0.002749869 -0.001188279 3 6 0.001759756 0.000967995 0.000031319 4 6 0.000711203 -0.000843968 -0.000495193 5 6 0.000710061 0.000843679 0.000502654 6 6 0.001762049 -0.000965802 -0.000032724 7 1 0.000189521 -0.000494962 -0.000201010 8 1 0.000189073 0.000495136 0.000200538 9 1 -0.000938916 -0.000384187 0.000532405 10 1 -0.000787724 -0.000560990 0.000207291 11 1 0.000366880 0.000384033 -0.000022596 12 1 -0.000938983 0.000383758 -0.000530439 13 1 -0.000786107 0.000560204 -0.000211195 14 1 0.000365651 -0.000385172 0.000020242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750144 RMS 0.000952725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062720 RMS 0.000496765 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5802D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05905 0.09467 0.09519 0.09751 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28137 0.30905 0.31013 Eigenvalues --- 0.32247 0.32389 0.32883 0.33069 0.35139 Eigenvalues --- 0.35142 0.35176 0.35193 0.37449 0.53758 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37781543D-04 EMin= 5.04894640D-03 Quartic linear search produced a step of 0.10558. Iteration 1 RMS(Cart)= 0.02042750 RMS(Int)= 0.00023876 Iteration 2 RMS(Cart)= 0.00026644 RMS(Int)= 0.00007472 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78006 -0.00206 0.00128 -0.00562 -0.00427 2.77578 R2 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85564 0.00044 0.00186 0.00086 0.00270 2.85834 R7 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92145 -0.00141 0.00107 -0.00658 -0.00559 2.91586 R9 2.08613 -0.00043 -0.00160 -0.00124 -0.00284 2.08329 R10 2.07250 0.00010 -0.00212 0.00060 -0.00153 2.07097 R11 2.85565 0.00044 0.00186 0.00085 0.00269 2.85834 R12 2.07249 0.00010 -0.00212 0.00060 -0.00151 2.07098 R13 2.08614 -0.00043 -0.00161 -0.00125 -0.00286 2.08328 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05647 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A2 2.06125 0.00059 0.00205 0.00426 0.00631 2.06756 A3 2.11138 -0.00052 -0.00264 -0.00274 -0.00537 2.10600 A4 2.11023 -0.00006 0.00056 -0.00130 -0.00081 2.10942 A5 2.06125 0.00059 0.00205 0.00426 0.00631 2.06756 A6 2.11137 -0.00052 -0.00264 -0.00274 -0.00537 2.10600 A7 2.11306 0.00009 -0.00155 -0.00220 -0.00391 2.10915 A8 2.11497 -0.00108 -0.00224 -0.00562 -0.00781 2.10716 A9 2.05295 0.00099 0.00360 0.00778 0.01142 2.06437 A10 1.97182 -0.00007 -0.00072 -0.00597 -0.00698 1.96484 A11 1.89227 0.00000 0.00080 -0.00159 -0.00071 1.89156 A12 1.92264 0.00034 -0.00031 0.00660 0.00636 1.92900 A13 1.91819 -0.00011 0.00062 -0.00213 -0.00148 1.91671 A14 1.91581 -0.00042 0.00066 -0.00196 -0.00118 1.91464 A15 1.83823 0.00028 -0.00107 0.00589 0.00477 1.84300 A16 1.97184 -0.00007 -0.00072 -0.00598 -0.00700 1.96484 A17 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A18 1.91814 -0.00011 0.00063 -0.00211 -0.00146 1.91669 A19 1.92266 0.00034 -0.00032 0.00658 0.00634 1.92900 A20 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A21 1.83824 0.00028 -0.00107 0.00588 0.00477 1.84301 A22 2.11303 0.00010 -0.00155 -0.00219 -0.00389 2.10914 A23 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10716 A24 2.05296 0.00099 0.00360 0.00778 0.01141 2.06437 D1 0.21024 -0.00020 0.00256 -0.00016 0.00240 0.21264 D2 -2.95875 -0.00002 -0.00058 0.00896 0.00838 -2.95037 D3 -2.95868 -0.00002 -0.00058 0.00893 0.00835 -2.95033 D4 0.15552 0.00017 -0.00372 0.01805 0.01433 0.16985 D5 0.02634 0.00010 -0.00010 0.00960 0.00947 0.03581 D6 3.09487 0.00021 -0.00429 0.00941 0.00522 3.10010 D7 -3.08714 -0.00011 0.00313 0.00014 0.00320 -3.08394 D8 -0.01860 0.00000 -0.00106 -0.00005 -0.00105 -0.01965 D9 0.02623 0.00010 -0.00010 0.00966 0.00953 0.03576 D10 3.09477 0.00021 -0.00429 0.00946 0.00527 3.10004 D11 -3.08718 -0.00011 0.00314 0.00016 0.00323 -3.08395 D12 -0.01864 0.00000 -0.00106 -0.00004 -0.00103 -0.01967 D13 -0.44825 -0.00024 -0.00419 -0.02743 -0.03160 -0.47985 D14 1.68228 -0.00042 -0.00330 -0.03520 -0.03854 1.64374 D15 -2.59781 0.00010 -0.00430 -0.02553 -0.02980 -2.62761 D16 2.76388 -0.00026 -0.00004 -0.02672 -0.02668 2.73720 D17 -1.38877 -0.00044 0.00085 -0.03449 -0.03362 -1.42239 D18 0.61433 0.00008 -0.00015 -0.02482 -0.02488 0.58945 D19 0.62998 0.00007 0.00636 0.03379 0.04015 0.67012 D20 2.78338 0.00015 0.00593 0.03661 0.04252 2.82590 D21 -1.48587 0.00019 0.00536 0.04137 0.04676 -1.43911 D22 -1.48594 0.00019 0.00538 0.04141 0.04682 -1.43912 D23 0.66746 0.00027 0.00494 0.04423 0.04919 0.71665 D24 2.68139 0.00031 0.00438 0.04900 0.05343 2.73482 D25 2.78331 0.00015 0.00594 0.03665 0.04258 2.82589 D26 -1.34647 0.00023 0.00551 0.03947 0.04495 -1.30152 D27 0.66746 0.00027 0.00494 0.04424 0.04919 0.71665 D28 -0.44836 -0.00024 -0.00419 -0.02738 -0.03154 -0.47990 D29 2.76377 -0.00026 -0.00004 -0.02666 -0.02663 2.73714 D30 -2.59799 0.00010 -0.00429 -0.02544 -0.02969 -2.62767 D31 0.61415 0.00008 -0.00014 -0.02473 -0.02478 0.58937 D32 1.68210 -0.00042 -0.00329 -0.03511 -0.03843 1.64367 D33 -1.38896 -0.00044 0.00086 -0.03440 -0.03352 -1.42247 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067146 0.001800 NO RMS Displacement 0.020472 0.001200 NO Predicted change in Energy=-1.321224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258143 -0.726671 -0.104082 2 6 0 -1.257736 0.727388 0.104069 3 6 0 -0.112041 1.425836 0.080616 4 6 0 1.206759 0.743029 -0.206431 5 6 0 1.206324 -0.743692 0.206525 6 6 0 -0.112841 -1.425761 -0.080606 7 1 0 -2.211102 -1.228076 -0.257863 8 1 0 -2.210419 1.229334 0.257798 9 1 0 -0.117896 2.507846 0.196692 10 1 0 1.416311 0.831275 -1.285161 11 1 0 2.027091 -1.267175 -0.296798 12 1 0 -0.119291 -2.507762 -0.196736 13 1 0 1.415742 -0.832033 1.285267 14 1 0 2.027779 1.266039 0.296963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468882 0.000000 3 C 2.445598 1.342012 0.000000 4 C 2.871626 2.484027 1.512566 0.000000 5 C 2.484022 2.871614 2.541809 1.543008 0.000000 6 C 1.342011 2.445595 2.856151 2.541815 1.512567 7 H 1.087743 2.205389 3.400569 3.945842 3.482683 8 H 2.205389 1.087744 2.114993 3.482686 3.945832 9 H 3.442778 2.116092 1.088233 2.243167 3.510862 10 H 3.312831 3.015175 2.134176 1.102432 2.179390 11 H 3.334973 3.863814 3.459861 2.173023 1.095913 12 H 2.116094 3.442780 3.943370 3.510861 2.243171 13 H 3.015137 3.312779 2.980483 2.179371 1.102427 14 H 3.863808 3.334960 2.156658 1.095911 2.173014 6 7 8 9 10 6 C 0.000000 7 H 2.114993 0.000000 8 H 3.400570 2.510930 0.000000 9 H 3.943371 4.306418 2.452952 0.000000 10 H 2.980514 4.295857 3.961356 2.713036 0.000000 11 H 2.156663 4.238551 4.949406 4.369815 2.398626 12 H 1.088234 2.452958 4.306426 5.031014 3.833002 13 H 2.134172 3.961325 4.295809 3.832992 3.061648 14 H 3.459855 4.949399 4.238537 2.481141 1.751008 11 12 13 14 11 H 0.000000 12 H 2.481133 0.000000 13 H 1.751007 2.713066 0.000000 14 H 2.601870 4.369808 2.398591 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 -1.263983 -0.728156 -0.094762 2 6 0 -1.263811 0.728446 0.094775 3 6 0 -0.118233 1.426726 0.062359 4 6 0 1.200673 0.740520 -0.215966 5 6 0 1.200494 -0.740797 0.215973 6 6 0 -0.118565 -1.426700 -0.062377 7 1 0 -2.216863 -1.231644 -0.242093 8 1 0 -2.216573 1.232160 0.242096 9 1 0 -0.124263 2.510130 0.164587 10 1 0 1.410185 0.814997 -1.295741 11 1 0 2.021335 -1.270540 -0.280635 12 1 0 -0.124840 -2.510099 -0.164658 13 1 0 1.409953 -0.815299 1.295751 14 1 0 2.021619 1.270062 0.280677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415388 5.0269284 2.6530573 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2652068244 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= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 -0.000002 -0.000124 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066706. 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) = -233.418798596 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 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 -0.000602779 0.001282609 0.000246994 2 6 -0.000604114 -0.001281585 -0.000247635 3 6 0.000973232 0.000333190 -0.000303611 4 6 -0.000494374 -0.000203562 0.000559936 5 6 -0.000493016 0.000203121 -0.000563768 6 6 0.000973621 -0.000334331 0.000303436 7 1 0.000010876 0.000048179 -0.000118836 8 1 0.000011315 -0.000048412 0.000118735 9 1 0.000000368 -0.000164546 0.000300019 10 1 -0.000338612 -0.000339699 -0.000640982 11 1 0.000449691 -0.000178755 -0.000159175 12 1 0.000000371 0.000165236 -0.000298797 13 1 -0.000337847 0.000338697 0.000643979 14 1 0.000451268 0.000179857 0.000159704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282609 RMS 0.000480925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034392 RMS 0.000247540 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4039D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16173 0.20719 Eigenvalues --- 0.21134 0.21999 0.28053 0.31001 0.31666 Eigenvalues --- 0.32389 0.32863 0.32883 0.34533 0.35141 Eigenvalues --- 0.35148 0.35176 0.35212 0.37852 0.53722 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54826868D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85865 -0.85865 Iteration 1 RMS(Cart)= 0.03202873 RMS(Int)= 0.00056398 Iteration 2 RMS(Cart)= 0.00063707 RMS(Int)= 0.00018108 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00367 -0.00066 -0.00417 2.77161 R2 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R5 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R6 2.85834 -0.00040 0.00231 -0.00238 -0.00013 2.85820 R7 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R8 2.91586 -0.00050 -0.00480 -0.00040 -0.00538 2.91049 R9 2.08329 0.00054 -0.00244 0.00293 0.00049 2.08379 R10 2.07097 0.00050 -0.00131 0.00152 0.00021 2.07118 R11 2.85834 -0.00040 0.00231 -0.00238 -0.00014 2.85820 R12 2.07098 0.00050 -0.00130 0.00151 0.00021 2.07119 R13 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08378 R14 2.05647 -0.00013 -0.00063 0.00004 -0.00060 2.05587 A1 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10753 A2 2.06756 0.00000 0.00542 -0.00072 0.00479 2.07235 A3 2.10600 0.00005 -0.00461 0.00160 -0.00292 2.10308 A4 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A5 2.06756 0.00000 0.00542 -0.00072 0.00479 2.07235 A6 2.10600 0.00005 -0.00461 0.00160 -0.00292 2.10308 A7 2.10915 -0.00003 -0.00335 -0.00351 -0.00727 2.10188 A8 2.10716 -0.00003 -0.00671 0.00361 -0.00290 2.10426 A9 2.06437 0.00007 0.00981 0.00012 0.01012 2.07449 A10 1.96484 0.00004 -0.00600 -0.00400 -0.01075 1.95408 A11 1.89156 0.00004 -0.00061 -0.00022 -0.00069 1.89087 A12 1.92900 0.00000 0.00546 0.00084 0.00654 1.93553 A13 1.91671 -0.00017 -0.00127 -0.00166 -0.00285 1.91386 A14 1.91464 -0.00007 -0.00101 0.00309 0.00238 1.91702 A15 1.84300 0.00017 0.00410 0.00228 0.00628 1.84928 A16 1.96484 0.00004 -0.00601 -0.00400 -0.01076 1.95408 A17 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A18 1.91669 -0.00017 -0.00125 -0.00165 -0.00282 1.91387 A19 1.92900 0.00000 0.00544 0.00085 0.00652 1.93552 A20 1.89156 0.00004 -0.00058 -0.00023 -0.00067 1.89089 A21 1.84301 0.00017 0.00409 0.00229 0.00627 1.84928 A22 2.10914 -0.00003 -0.00334 -0.00351 -0.00725 2.10189 A23 2.10716 -0.00003 -0.00671 0.00361 -0.00290 2.10426 A24 2.06437 0.00007 0.00980 0.00012 0.01011 2.07448 D1 0.21264 0.00007 0.00206 0.02010 0.02207 0.23471 D2 -2.95037 0.00008 0.00719 0.01346 0.02063 -2.92974 D3 -2.95033 0.00008 0.00717 0.01344 0.02058 -2.92975 D4 0.16985 0.00009 0.01231 0.00681 0.01914 0.18899 D5 0.03581 -0.00006 0.00813 -0.00724 0.00087 0.03668 D6 3.10010 0.00002 0.00448 -0.00397 0.00059 3.10068 D7 -3.08394 -0.00007 0.00275 -0.00041 0.00229 -3.08165 D8 -0.01965 0.00002 -0.00090 0.00286 0.00200 -0.01765 D9 0.03576 -0.00006 0.00818 -0.00722 0.00094 0.03670 D10 3.10004 0.00002 0.00453 -0.00394 0.00066 3.10070 D11 -3.08395 -0.00007 0.00278 -0.00041 0.00232 -3.08163 D12 -0.01967 0.00002 -0.00088 0.00287 0.00203 -0.01764 D13 -0.47985 -0.00007 -0.02714 -0.01548 -0.04252 -0.52237 D14 1.64374 -0.00023 -0.03309 -0.02031 -0.05342 1.59032 D15 -2.62761 0.00000 -0.02559 -0.01724 -0.04269 -2.67030 D16 2.73720 -0.00014 -0.02291 -0.01884 -0.04169 2.69551 D17 -1.42239 -0.00031 -0.02887 -0.02368 -0.05259 -1.47498 D18 0.58945 -0.00008 -0.02136 -0.02061 -0.04186 0.54759 D19 0.67012 0.00012 0.03447 0.02676 0.06119 0.73132 D20 2.82590 0.00010 0.03651 0.02730 0.06375 2.88965 D21 -1.43911 0.00017 0.04015 0.03088 0.07107 -1.36805 D22 -1.43912 0.00017 0.04020 0.03087 0.07110 -1.36802 D23 0.71665 0.00014 0.04224 0.03141 0.07367 0.79032 D24 2.73482 0.00021 0.04588 0.03499 0.08098 2.81580 D25 2.82589 0.00010 0.03656 0.02730 0.06379 2.88968 D26 -1.30152 0.00007 0.03860 0.02784 0.06635 -1.23517 D27 0.71665 0.00014 0.04224 0.03142 0.07367 0.79032 D28 -0.47990 -0.00007 -0.02708 -0.01546 -0.04245 -0.52235 D29 2.73714 -0.00014 -0.02287 -0.01882 -0.04161 2.69553 D30 -2.62767 0.00000 -0.02549 -0.01723 -0.04258 -2.67025 D31 0.58937 -0.00008 -0.02128 -0.02058 -0.04174 0.54762 D32 1.64367 -0.00023 -0.03299 -0.02030 -0.05331 1.59036 D33 -1.42247 -0.00031 -0.02878 -0.02365 -0.05248 -1.47495 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105885 0.001800 NO RMS Displacement 0.032153 0.001200 NO Predicted change in Energy=-9.271095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252364 -0.723557 -0.117177 2 6 0 -1.251964 0.724281 0.117126 3 6 0 -0.105044 1.423751 0.093465 4 6 0 1.204783 0.736781 -0.222865 5 6 0 1.204359 -0.737442 0.222971 6 6 0 -0.105839 -1.423672 -0.093429 7 1 0 -2.202068 -1.225199 -0.289600 8 1 0 -2.201399 1.226457 0.289483 9 1 0 -0.112357 2.503046 0.229969 10 1 0 1.373223 0.795152 -1.311052 11 1 0 2.044760 -1.266502 -0.240807 12 1 0 -0.113754 -2.502966 -0.229919 13 1 0 1.372735 -0.795919 1.311156 14 1 0 2.045467 1.265368 0.240931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466673 0.000000 3 C 2.443695 1.343594 0.000000 4 C 2.860302 2.480193 1.512495 0.000000 5 C 2.480197 2.860307 2.530230 1.540163 0.000000 6 C 1.343594 2.443693 2.853550 2.530225 1.512494 7 H 1.087802 2.206489 3.400174 3.931978 3.479135 8 H 2.206489 1.087803 2.114723 3.479132 3.931986 9 H 3.439635 2.115525 1.087918 2.249358 3.497793 10 H 3.259681 2.989368 2.133795 1.102692 2.174991 11 H 3.343815 3.867780 3.459892 2.172331 1.096024 12 H 2.115524 3.439634 3.940020 3.497792 2.249357 13 H 2.989401 3.259718 2.931473 2.174994 1.102686 14 H 3.867783 3.343823 2.161372 1.096020 2.172333 6 7 8 9 10 6 C 0.000000 7 H 2.114723 0.000000 8 H 3.400173 2.519118 0.000000 9 H 3.940018 4.305422 2.448943 0.000000 10 H 2.931452 4.231771 3.940262 2.738357 0.000000 11 H 2.161365 4.247309 4.952365 4.368555 2.418016 12 H 1.087919 2.448940 4.305419 5.027092 3.775914 13 H 2.133802 3.940294 4.231815 3.775928 3.067162 14 H 3.459891 4.952367 4.247322 2.487604 1.755467 11 12 13 14 11 H 0.000000 12 H 2.487598 0.000000 13 H 1.755464 2.738352 0.000000 14 H 2.577292 4.368555 2.418027 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 -1.260518 -0.726175 -0.102961 2 6 0 -1.260637 0.725971 0.102957 3 6 0 -0.113971 1.425260 0.065567 4 6 0 1.196096 0.732703 -0.237305 5 6 0 1.196219 -0.732510 0.237303 6 6 0 -0.113739 -1.425276 -0.065555 7 1 0 -2.210046 -1.231440 -0.265497 8 1 0 -2.210249 1.231081 0.265487 9 1 0 -0.121672 2.507017 0.180919 10 1 0 1.364482 0.769824 -1.326431 11 1 0 2.036799 -1.270242 -0.216061 12 1 0 -0.121266 -2.507038 -0.180894 13 1 0 1.364649 -0.769614 1.326418 14 1 0 2.036601 1.270572 0.216025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529740 5.0397387 2.6714192 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5272216227 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002196 -0.000002 -0.000099 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17066706. 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) = -233.418898337 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 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 0.000203795 -0.000505201 0.000098951 2 6 0.000202371 0.000505867 -0.000098547 3 6 -0.000401993 -0.000269738 -0.000304629 4 6 -0.000405234 0.000127746 0.000850489 5 6 -0.000403385 -0.000128165 -0.000855572 6 6 -0.000402881 0.000268280 0.000304720 7 1 -0.000148879 0.000381959 -0.000094991 8 1 -0.000148467 -0.000382194 0.000095149 9 1 0.000468530 -0.000027630 0.000110323 10 1 0.000129102 -0.000195907 -0.000519077 11 1 0.000154146 -0.000229670 -0.000066067 12 1 0.000468723 0.000028234 -0.000110364 13 1 0.000128689 0.000195640 0.000522245 14 1 0.000155484 0.000230778 0.000067372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855572 RMS 0.000335116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523983 RMS 0.000191913 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.97D-05 DEPred=-9.27D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0883D-01 8.0405D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17854 0.20517 Eigenvalues --- 0.21003 0.21999 0.27904 0.30977 0.31599 Eigenvalues --- 0.32389 0.32883 0.32915 0.35089 0.35141 Eigenvalues --- 0.35176 0.35183 0.35457 0.37399 0.53663 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.72261030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19810 -0.49478 0.29667 Iteration 1 RMS(Cart)= 0.00254635 RMS(Int)= 0.00004324 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77161 0.00007 0.00044 -0.00012 0.00028 2.77189 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91049 -0.00015 0.00059 -0.00132 -0.00068 2.90981 R9 2.08379 0.00052 0.00094 0.00042 0.00136 2.08515 R10 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R11 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R12 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R13 2.08378 0.00052 0.00095 0.00043 0.00137 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A2 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 A3 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 A6 2.10308 0.00043 0.00102 0.00160 0.00260 2.10568 A7 2.10188 0.00001 -0.00028 0.00034 0.00015 2.10203 A8 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A9 2.07449 -0.00046 -0.00138 -0.00104 -0.00247 2.07201 A10 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95408 A11 1.89087 0.00009 0.00007 0.00110 0.00114 1.89201 A12 1.93553 -0.00006 -0.00059 0.00046 -0.00019 1.93534 A13 1.91386 -0.00018 -0.00012 -0.00205 -0.00220 1.91166 A14 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.84928 0.00002 -0.00017 0.00016 0.00001 1.84929 A16 1.95408 0.00005 -0.00006 -0.00013 0.00000 1.95407 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A18 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A19 1.93552 -0.00006 -0.00059 0.00046 -0.00018 1.93534 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84928 0.00002 -0.00017 0.00016 0.00001 1.84929 A22 2.10189 0.00001 -0.00028 0.00034 0.00015 2.10203 A23 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A24 2.07448 -0.00046 -0.00138 -0.00104 -0.00247 2.07201 D1 0.23471 0.00002 0.00366 -0.00208 0.00160 0.23631 D2 -2.92974 0.00006 0.00160 0.00336 0.00496 -2.92478 D3 -2.92975 0.00006 0.00160 0.00336 0.00497 -2.92478 D4 0.18899 0.00010 -0.00046 0.00880 0.00833 0.19731 D5 0.03668 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D6 3.10068 0.00001 -0.00143 0.00613 0.00469 3.10537 D7 -3.08165 -0.00006 -0.00049 -0.00401 -0.00450 -3.08615 D8 -0.01765 -0.00002 0.00071 0.00063 0.00133 -0.01632 D9 0.03670 -0.00003 -0.00264 0.00148 -0.00115 0.03555 D10 3.10070 0.00001 -0.00143 0.00613 0.00469 3.10539 D11 -3.08163 -0.00006 -0.00050 -0.00402 -0.00452 -3.08615 D12 -0.01764 -0.00002 0.00071 0.00063 0.00132 -0.01631 D13 -0.52237 0.00006 0.00095 -0.00069 0.00025 -0.52213 D14 1.59032 -0.00008 0.00085 -0.00260 -0.00174 1.58858 D15 -2.67030 -0.00004 0.00038 -0.00151 -0.00116 -2.67146 D16 2.69551 -0.00003 -0.00034 -0.00535 -0.00570 2.68981 D17 -1.47498 -0.00017 -0.00045 -0.00726 -0.00769 -1.48267 D18 0.54759 -0.00012 -0.00091 -0.00617 -0.00711 0.54048 D19 0.73132 -0.00003 0.00021 -0.00002 0.00021 0.73153 D20 2.88965 -0.00002 0.00001 0.00081 0.00084 2.89050 D21 -1.36805 -0.00005 0.00021 0.00007 0.00028 -1.36777 D22 -1.36802 -0.00005 0.00020 0.00007 0.00026 -1.36776 D23 0.79032 -0.00004 0.00000 0.00090 0.00089 0.79121 D24 2.81580 -0.00007 0.00019 0.00016 0.00033 2.81613 D25 2.88968 -0.00002 0.00001 0.00080 0.00083 2.89051 D26 -1.23517 0.00000 -0.00019 0.00163 0.00146 -1.23371 D27 0.79032 -0.00004 0.00000 0.00090 0.00090 0.79121 D28 -0.52235 0.00006 0.00095 -0.00070 0.00023 -0.52212 D29 2.69553 -0.00003 -0.00034 -0.00535 -0.00571 2.68982 D30 -2.67025 -0.00004 0.00037 -0.00153 -0.00119 -2.67144 D31 0.54762 -0.00012 -0.00092 -0.00618 -0.00713 0.54050 D32 1.59036 -0.00008 0.00084 -0.00261 -0.00176 1.58860 D33 -1.47495 -0.00017 -0.00045 -0.00726 -0.00770 -1.48265 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007217 0.001800 NO RMS Displacement 0.002548 0.001200 NO Predicted change in Energy=-7.209734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252716 -0.723650 -0.117061 2 6 0 -1.252316 0.724373 0.117014 3 6 0 -0.105415 1.423617 0.092248 4 6 0 1.204197 0.736396 -0.223522 5 6 0 1.203772 -0.737057 0.223620 6 6 0 -0.106210 -1.423539 -0.092221 7 1 0 -2.203182 -1.222521 -0.293058 8 1 0 -2.202513 1.223777 0.292956 9 1 0 -0.109106 2.502419 0.232582 10 1 0 1.372721 0.791336 -1.312605 11 1 0 2.044446 -1.267614 -0.238557 12 1 0 -0.110502 -2.502341 -0.232545 13 1 0 1.372215 -0.792100 1.312710 14 1 0 2.045148 1.266481 0.238691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466821 0.000000 3 C 2.443536 1.343480 0.000000 4 C 2.859981 2.480034 1.512305 0.000000 5 C 2.480036 2.859985 2.529771 1.539806 0.000000 6 C 1.343480 2.443535 2.853125 2.529768 1.512305 7 H 1.087765 2.205154 3.398696 3.930958 3.479938 8 H 2.205153 1.087765 2.116138 3.479937 3.930961 9 H 3.440584 2.117010 1.087898 2.247584 3.495417 10 H 3.258440 2.989835 2.135012 1.103414 2.173596 11 H 3.343940 3.868214 3.460354 2.173085 1.096280 12 H 2.117010 3.440583 3.939373 3.495416 2.247583 13 H 2.989848 3.258457 2.929559 2.173600 1.103413 14 H 3.868215 3.343943 2.161263 1.096279 2.173087 6 7 8 9 10 6 C 0.000000 7 H 2.116137 0.000000 8 H 3.398695 2.515510 0.000000 9 H 3.939372 4.305419 2.453756 0.000000 10 H 2.929547 4.228733 3.942984 2.740661 0.000000 11 H 2.161260 4.248217 4.952392 4.367254 2.417451 12 H 1.087898 2.453754 4.305417 5.026327 3.770250 13 H 2.135014 3.942996 4.228751 3.770257 3.065869 14 H 3.460354 4.952393 4.248221 2.483625 1.756258 11 12 13 14 11 H 0.000000 12 H 2.483624 0.000000 13 H 1.756257 2.740655 0.000000 14 H 2.578643 4.367254 2.417459 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 -1.260602 -0.726209 -0.102891 2 6 0 -1.260662 0.726106 0.102889 3 6 0 -0.113987 1.425102 0.064445 4 6 0 1.195838 0.732273 -0.237902 5 6 0 1.195900 -0.732176 0.237902 6 6 0 -0.113870 -1.425110 -0.064441 7 1 0 -2.210912 -1.228724 -0.269089 8 1 0 -2.211014 1.228542 0.269087 9 1 0 -0.118022 2.506436 0.183706 10 1 0 1.364312 0.766009 -1.327856 11 1 0 2.036731 -1.271378 -0.213866 12 1 0 -0.117818 -2.506446 -0.183691 13 1 0 1.364391 -0.765906 1.327852 14 1 0 2.036630 1.271545 0.213851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545951 5.0394507 2.6722047 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5391133736 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000001 0.000020 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910087 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 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 0.000162427 -0.000291621 -0.000133058 2 6 0.000162152 0.000291821 0.000133152 3 6 -0.000188117 -0.000105877 -0.000034142 4 6 -0.000106015 -0.000005602 0.000037565 5 6 -0.000105532 0.000005560 -0.000038931 6 6 -0.000188322 0.000105151 0.000034537 7 1 -0.000051911 0.000111331 -0.000009840 8 1 -0.000051809 -0.000111335 0.000009875 9 1 0.000149084 -0.000002910 -0.000011380 10 1 0.000015873 0.000015267 -0.000132752 11 1 0.000018524 -0.000078071 -0.000017534 12 1 0.000149127 0.000003065 0.000011152 13 1 0.000015633 -0.000015120 0.000133443 14 1 0.000018886 0.000078342 0.000017913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291821 RMS 0.000109567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151660 RMS 0.000064322 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.21D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3522D+00 7.2405D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28084 0.30977 0.31631 Eigenvalues --- 0.32389 0.32414 0.32883 0.33338 0.35141 Eigenvalues --- 0.35142 0.35176 0.35214 0.37304 0.53662 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.28837881D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13315 0.02232 -0.33464 0.17917 Iteration 1 RMS(Cart)= 0.00226248 RMS(Int)= 0.00002048 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00028 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R10 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R14 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 A1 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00026 -0.00096 2.06913 A3 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00069 -0.00026 -0.00096 2.06913 A6 2.10568 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A8 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 1.95408 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A11 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A12 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93494 A13 1.91166 0.00002 -0.00047 0.00053 0.00004 1.91171 A14 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A15 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A17 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93494 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A23 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 D1 0.23631 0.00007 0.00322 0.00063 0.00386 0.24016 D2 -2.92478 0.00004 0.00237 0.00085 0.00322 -2.92156 D3 -2.92478 0.00004 0.00236 0.00085 0.00322 -2.92156 D4 0.19731 0.00001 0.00152 0.00107 0.00259 0.19990 D5 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D6 3.10537 -0.00003 -0.00022 0.00001 -0.00021 3.10516 D7 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D8 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D9 0.03555 -0.00003 -0.00171 -0.00005 -0.00176 0.03380 D10 3.10539 -0.00003 -0.00022 0.00000 -0.00022 3.10517 D11 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D12 -0.01631 0.00000 0.00068 -0.00022 0.00046 -0.01586 D13 -0.52213 -0.00001 -0.00092 -0.00101 -0.00193 -0.52405 D14 1.58858 0.00001 -0.00163 -0.00039 -0.00202 1.58656 D15 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67328 D16 2.68981 -0.00002 -0.00246 -0.00107 -0.00353 2.68627 D17 -1.48267 0.00000 -0.00318 -0.00045 -0.00362 -1.48629 D18 0.54048 -0.00003 -0.00300 -0.00042 -0.00343 0.53704 D19 0.73153 0.00005 0.00235 0.00139 0.00375 0.73528 D20 2.89050 0.00001 0.00241 0.00073 0.00314 2.89364 D21 -1.36777 0.00003 0.00271 0.00091 0.00362 -1.36415 D22 -1.36776 0.00003 0.00270 0.00091 0.00361 -1.36415 D23 0.79121 -0.00001 0.00276 0.00025 0.00301 0.79422 D24 2.81613 0.00001 0.00306 0.00043 0.00348 2.81961 D25 2.89051 0.00001 0.00240 0.00073 0.00314 2.89365 D26 -1.23371 -0.00003 0.00246 0.00006 0.00253 -1.23118 D27 0.79121 -0.00001 0.00276 0.00025 0.00301 0.79422 D28 -0.52212 -0.00001 -0.00092 -0.00101 -0.00193 -0.52405 D29 2.68982 -0.00002 -0.00246 -0.00108 -0.00354 2.68628 D30 -2.67144 -0.00002 -0.00146 -0.00036 -0.00184 -2.67328 D31 0.54050 -0.00003 -0.00300 -0.00043 -0.00344 0.53705 D32 1.58860 0.00001 -0.00164 -0.00039 -0.00203 1.58657 D33 -1.48265 0.00000 -0.00318 -0.00047 -0.00364 -1.48628 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006554 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-1.728109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252364 -0.723574 -0.118349 2 6 0 -1.251964 0.724295 0.118306 3 6 0 -0.105218 1.423514 0.092498 4 6 0 1.203710 0.735976 -0.224809 5 6 0 1.203284 -0.736637 0.224905 6 6 0 -0.106013 -1.423437 -0.092474 7 1 0 -2.203198 -1.221025 -0.296333 8 1 0 -2.202527 1.222280 0.296237 9 1 0 -0.107094 2.502106 0.234331 10 1 0 1.370491 0.788978 -1.314548 11 1 0 2.044622 -1.268230 -0.235089 12 1 0 -0.108489 -2.502030 -0.234301 13 1 0 1.369978 -0.789737 1.314652 14 1 0 2.045322 1.267097 0.235227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859006 2.479556 1.512178 0.000000 5 C 2.479556 2.859008 2.529023 1.539751 0.000000 6 C 1.343354 2.443437 2.852954 2.529022 1.512178 7 H 1.087759 2.204777 3.397983 3.929629 3.480005 8 H 2.204776 1.087759 2.116769 3.480004 3.929630 9 H 3.441081 2.117735 1.087880 2.246827 3.493800 10 H 3.255469 2.989067 2.135446 1.103701 2.173793 11 H 3.343710 3.868142 3.460434 2.173495 1.096373 12 H 2.117735 3.441081 3.939124 3.493800 2.246827 13 H 2.989071 3.255475 2.927173 2.173795 1.103701 14 H 3.868142 3.343710 2.160940 1.096374 2.173496 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514136 0.000000 9 H 3.939124 4.305457 2.456141 0.000000 10 H 2.927168 4.224704 3.943202 2.741731 0.000000 11 H 2.160940 4.248523 4.952093 4.366425 2.419047 12 H 1.087880 2.456140 4.305456 5.026032 3.766305 13 H 2.135446 3.943205 4.224710 3.766307 3.066763 14 H 3.460434 4.952093 4.248524 2.481561 1.756644 11 12 13 14 11 H 0.000000 12 H 2.481562 0.000000 13 H 1.756644 2.741727 0.000000 14 H 2.578581 4.366426 2.419052 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 -1.260281 -0.726159 -0.103954 2 6 0 -1.260306 0.726117 0.103953 3 6 0 -0.113769 1.425027 0.064251 4 6 0 1.195354 0.731725 -0.239409 5 6 0 1.195380 -0.731684 0.239408 6 6 0 -0.113721 -1.425031 -0.064249 7 1 0 -2.210971 -1.227323 -0.272010 8 1 0 -2.211013 1.227248 0.272010 9 1 0 -0.115963 2.506219 0.184675 10 1 0 1.362089 0.763164 -1.329990 11 1 0 2.036864 -1.272041 -0.209985 12 1 0 -0.115879 -2.506223 -0.184667 13 1 0 1.362120 -0.763122 1.329989 14 1 0 2.036821 1.272111 0.209981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548307 5.0408581 2.6736267 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574676803 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000012 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 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 0.000030078 -0.000092202 -0.000009951 2 6 0.000030136 0.000092162 0.000009962 3 6 -0.000053636 0.000003544 0.000023856 4 6 0.000045050 -0.000043777 -0.000053480 5 6 0.000044982 0.000043790 0.000053624 6 6 -0.000053619 -0.000003666 -0.000023814 7 1 -0.000004109 0.000007394 -0.000002036 8 1 -0.000004118 -0.000007361 0.000002074 9 1 0.000000042 0.000007534 -0.000005847 10 1 -0.000010367 -0.000000980 0.000033906 11 1 -0.000007051 -0.000006446 0.000005999 12 1 0.000000033 -0.000007520 0.000005714 13 1 -0.000010380 0.000001172 -0.000034016 14 1 -0.000007042 0.000006359 -0.000005993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092202 RMS 0.000031867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070948 RMS 0.000014034 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3522D+00 4.8392D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01975 Eigenvalues --- 0.02228 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09005 0.09324 0.09585 0.12025 Eigenvalues --- 0.12291 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28066 0.30974 0.31663 Eigenvalues --- 0.32389 0.32883 0.32978 0.33236 0.35140 Eigenvalues --- 0.35142 0.35176 0.35215 0.38160 0.53657 Eigenvalues --- 0.55710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68216414D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25345 -0.28474 0.01610 0.05072 -0.03553 Iteration 1 RMS(Cart)= 0.00077796 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 D1 0.24016 0.00000 0.00068 -0.00005 0.00063 0.24079 D2 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D3 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00005 0.00000 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D9 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10505 D11 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D13 -0.52405 0.00000 -0.00097 -0.00007 -0.00104 -0.52510 D14 1.58656 0.00000 -0.00101 -0.00019 -0.00121 1.58535 D15 -2.67328 -0.00001 -0.00084 -0.00023 -0.00106 -2.67434 D16 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68531 D17 -1.48629 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 D18 0.53704 0.00000 -0.00090 -0.00008 -0.00097 0.53607 D19 0.73528 0.00001 0.00144 0.00011 0.00155 0.73683 D20 2.89364 0.00000 0.00131 0.00017 0.00148 2.89512 D21 -1.36415 0.00001 0.00149 0.00019 0.00168 -1.36247 D22 -1.36415 0.00001 0.00149 0.00019 0.00168 -1.36246 D23 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D24 2.81961 0.00000 0.00154 0.00028 0.00182 2.82143 D25 2.89365 0.00000 0.00131 0.00017 0.00148 2.89512 D26 -1.23118 0.00000 0.00118 0.00023 0.00141 -1.22977 D27 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D28 -0.52405 0.00000 -0.00097 -0.00008 -0.00105 -0.52509 D29 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D30 -2.67328 -0.00001 -0.00084 -0.00023 -0.00106 -2.67434 D31 0.53705 0.00000 -0.00090 -0.00009 -0.00098 0.53607 D32 1.58657 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D33 -1.48628 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002607 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-5.155272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252212 -0.723575 -0.118706 2 6 0 -1.251811 0.724296 0.118664 3 6 0 -0.105082 1.423510 0.092823 4 6 0 1.203662 0.735804 -0.225228 5 6 0 1.203235 -0.736465 0.225323 6 6 0 -0.105878 -1.423434 -0.092799 7 1 0 -2.203047 -1.220828 -0.297242 8 1 0 -2.202376 1.222083 0.297148 9 1 0 -0.106817 2.502059 0.235045 10 1 0 1.369503 0.788101 -1.315092 11 1 0 2.044942 -1.268298 -0.233710 12 1 0 -0.108212 -2.501983 -0.235019 13 1 0 1.368989 -0.788857 1.315196 14 1 0 2.045643 1.267164 0.233849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254211 2.988480 2.135502 1.103649 2.173666 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 2.988482 3.254214 2.926030 2.173667 1.103649 14 H 3.868228 3.343827 2.161007 1.096371 2.173535 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926027 4.223141 3.942839 2.742279 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764950 13 H 2.135502 3.942840 4.223144 3.764951 3.066791 14 H 3.460500 4.952123 4.248730 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742277 0.000000 14 H 2.578213 4.366394 2.419586 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 -1.260191 -0.726173 -0.104182 2 6 0 -1.260201 0.726157 0.104181 3 6 0 -0.113674 1.425043 0.064321 4 6 0 1.195259 0.731489 -0.239955 5 6 0 1.195269 -0.731474 0.239954 6 6 0 -0.113655 -1.425044 -0.064320 7 1 0 -2.210888 -1.227170 -0.272705 8 1 0 -2.210904 1.227141 0.272705 9 1 0 -0.115715 2.506221 0.184942 10 1 0 1.361055 0.762024 -1.330652 11 1 0 2.037117 -1.272140 -0.208377 12 1 0 -0.115683 -2.506222 -0.184939 13 1 0 1.361068 -0.762009 1.330651 14 1 0 2.037101 1.272167 0.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547717 5.0411559 2.6739994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609467161 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 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 0.000007853 -0.000016773 -0.000001026 2 6 0.000007868 0.000016756 0.000001056 3 6 -0.000016824 0.000000035 -0.000000773 4 6 0.000018543 -0.000010554 -0.000007246 5 6 0.000018539 0.000010523 0.000007235 6 6 -0.000016819 -0.000000063 0.000000823 7 1 -0.000001288 0.000002001 0.000001834 8 1 -0.000001285 -0.000001983 -0.000001836 9 1 -0.000001324 -0.000000241 -0.000003181 10 1 -0.000001343 0.000002071 0.000004229 11 1 -0.000005609 0.000000663 0.000001037 12 1 -0.000001315 0.000000252 0.000003123 13 1 -0.000001372 -0.000001999 -0.000004255 14 1 -0.000005625 -0.000000687 -0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018543 RMS 0.000007599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012522 RMS 0.000003258 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.59D-08 DEPred=-5.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.24D-03 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02258 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08891 0.09322 0.09413 0.12022 Eigenvalues --- 0.12096 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28056 0.30974 0.31387 Eigenvalues --- 0.32336 0.32389 0.32883 0.33384 0.35042 Eigenvalues --- 0.35141 0.35164 0.35176 0.35465 0.53656 Eigenvalues --- 0.54566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07418 -0.08676 0.00897 -0.00363 0.00725 Iteration 1 RMS(Cart)= 0.00021327 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01601 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10505 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58535 0.00000 0.00033 0.00002 0.00035 1.58570 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D22 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D27 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D28 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68559 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.801301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8341 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2284 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8572 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7146 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2171 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8783 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0634 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5978 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.656 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8784 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4604 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5978 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2282 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8344 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252212 -0.723575 -0.118706 2 6 0 -1.251811 0.724296 0.118664 3 6 0 -0.105082 1.423510 0.092823 4 6 0 1.203662 0.735804 -0.225228 5 6 0 1.203235 -0.736465 0.225323 6 6 0 -0.105878 -1.423434 -0.092799 7 1 0 -2.203047 -1.220828 -0.297242 8 1 0 -2.202376 1.222083 0.297148 9 1 0 -0.106817 2.502059 0.235045 10 1 0 1.369503 0.788101 -1.315092 11 1 0 2.044942 -1.268298 -0.233710 12 1 0 -0.108212 -2.501983 -0.235019 13 1 0 1.368989 -0.788857 1.315196 14 1 0 2.045643 1.267164 0.233849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254211 2.988480 2.135502 1.103649 2.173666 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 2.988482 3.254214 2.926030 2.173667 1.103649 14 H 3.868228 3.343827 2.161007 1.096371 2.173535 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926027 4.223141 3.942839 2.742279 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764950 13 H 2.135502 3.942840 4.223144 3.764951 3.066791 14 H 3.460500 4.952123 4.248730 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742277 0.000000 14 H 2.578213 4.366394 2.419586 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 -1.260191 -0.726173 -0.104182 2 6 0 -1.260201 0.726157 0.104181 3 6 0 -0.113674 1.425043 0.064321 4 6 0 1.195259 0.731489 -0.239955 5 6 0 1.195269 -0.731474 0.239954 6 6 0 -0.113655 -1.425044 -0.064320 7 1 0 -2.210888 -1.227170 -0.272705 8 1 0 -2.210904 1.227141 0.272705 9 1 0 -0.115715 2.506221 0.184942 10 1 0 1.361055 0.762024 -1.330652 11 1 0 2.037117 -1.272140 -0.208377 12 1 0 -0.115683 -2.506222 -0.184939 13 1 0 1.361068 -0.762009 1.330651 14 1 0 2.037101 1.272167 0.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547717 5.0411559 2.6739994 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11399 -0.10122 0.69263 2 2S -0.00011 -0.00020 0.00517 -0.00469 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00255 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 10 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 C 1S 0.00112 0.00184 0.11349 0.10179 0.69260 17 2S -0.00011 0.00020 0.00515 0.00471 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 22 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69059 0.69587 -0.11409 32 2S 0.00084 0.00113 0.03435 0.03462 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01047 -0.01075 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00636 -0.00648 0.00087 41 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 42 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 43 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 44 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.70170 0.70187 -0.02274 -0.02499 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 49 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 50 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 51 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 52 3PX 0.00104 0.00116 -0.00164 -0.00117 0.00021 53 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 54 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 59 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 60 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 61 5 C 1S 0.70177 -0.70180 -0.02286 0.02488 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69405 -0.69242 -0.11409 77 2S 0.00084 -0.00113 0.03452 -0.03445 -0.00615 78 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01052 0.01070 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00640 0.00645 0.00087 86 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 87 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 88 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 89 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 90 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 98 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69475 -0.09472 0.10588 -0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 4 2PY -0.00030 0.02014 -0.03760 -0.08558 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 6 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 8 3PY 0.00300 0.00393 -0.00713 -0.02163 -0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 13 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 C 1S 0.69477 -0.09472 0.10589 0.07315 0.07804 17 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 18 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 19 2PY -0.00030 -0.02014 0.03760 -0.08558 -0.09619 20 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15158 -0.09249 -0.11541 22 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 23 3PY 0.00300 -0.00393 0.00713 -0.02163 -0.03018 24 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 25 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 26 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 27 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 28 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 29 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 30 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 31 3 C 1S -0.10186 -0.09271 0.01520 0.12679 0.01449 32 2S -0.00550 0.17663 -0.02993 -0.24689 -0.02807 33 2PX 0.00015 -0.01119 0.10978 0.02206 0.16967 34 2PY 0.00014 -0.05461 0.01063 0.02039 0.00572 35 2PZ -0.00001 -0.00629 -0.01062 0.00578 -0.03167 36 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 37 3PX -0.00095 0.00119 0.01982 -0.00003 0.04194 38 3PY -0.00296 -0.00356 0.00227 -0.00034 0.00748 39 3PZ -0.00020 -0.00043 -0.00185 0.00085 -0.00809 40 4XX 0.00065 0.00303 0.00195 -0.00255 0.00213 41 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 42 4ZZ 0.00087 -0.00972 0.00191 0.01192 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0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 104 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00165 0.00053 0.00000 0.00001 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 104 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 105 14 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 106 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00020 0.21337 104 2S 0.00021 0.00213 0.11382 0.16548 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 -0.00014 -0.00090 -0.00487 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56639 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600691 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139524 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609467161D+02 E-N=-9.769113362748D+02 KE= 2.310703020023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648332 1.998515 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703020023D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H8|YG5515|17-Mar -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral= grid=ultrafine pop=full||Title Card Required||0,1|C,-1.2522118741,-0.7 235750169,-0.1187060158|C,-1.2518112743,0.7242958988,0.1186641284|C,-0 .1050823846,1.4235098172,0.0928225512|C,1.2036615048,0.7358038206,-0.2 252280527|C,1.2032351561,-0.7364648927,0.2253232058|C,-0.1058781273,-1 .4234341716,-0.0927992801|H,-2.203046646,-1.2208277165,-0.2972424344|H ,-2.2023761521,1.2220831004,0.2971482061|H,-0.106816958,2.5020590399,0 .2350449573|H,1.3695028679,0.7881012957,-1.3150916263|H,2.0449423591,- 1.268298336,-0.2337096259|H,-0.1082121154,-2.5019826228,-0.2350191023| H,1.3689885145,-0.7888573492,1.3151956587|H,2.0456431293,1.2671641333, 0.2338494299||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD= 2.616e-009|RMSF=7.599e-006|Dipole=0.1485154,-0.0000421,0.0000045|Quadr upole=1.1522417,0.8934694,-2.0457111,-0.0000825,0.0001889,0.3573618|PG =C01 [X(C6H8)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 6 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 17 21:47:26 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2522118741,-0.7235750169,-0.1187060158 C,0,-1.2518112743,0.7242958988,0.1186641284 C,0,-0.1050823846,1.4235098172,0.0928225512 C,0,1.2036615048,0.7358038206,-0.2252280527 C,0,1.2032351561,-0.7364648927,0.2253232058 C,0,-0.1058781273,-1.4234341716,-0.0927992801 H,0,-2.203046646,-1.2208277165,-0.2972424344 H,0,-2.2023761521,1.2220831004,0.2971482061 H,0,-0.106816958,2.5020590399,0.2350449573 H,0,1.3695028679,0.7881012957,-1.3150916263 H,0,2.0449423591,-1.268298336,-0.2337096259 H,0,-0.1082121154,-2.5019826228,-0.2350191023 H,0,1.3689885145,-0.7888573492,1.3151956587 H,0,2.0456431293,1.2671641333,0.2338494299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5316 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.906 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0858 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8341 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2284 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8572 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2229 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7146 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2171 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8783 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0634 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5978 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.656 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8784 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4604 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.5978 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8574 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2282 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7148 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8344 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.2226 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 -1.252212 -0.723575 -0.118706 2 6 0 -1.251811 0.724296 0.118664 3 6 0 -0.105082 1.423510 0.092823 4 6 0 1.203662 0.735804 -0.225228 5 6 0 1.203235 -0.736465 0.225323 6 6 0 -0.105878 -1.423434 -0.092799 7 1 0 -2.203047 -1.220828 -0.297242 8 1 0 -2.202376 1.222083 0.297148 9 1 0 -0.106817 2.502059 0.235045 10 1 0 1.369503 0.788101 -1.315092 11 1 0 2.044942 -1.268298 -0.233710 12 1 0 -0.108212 -2.501983 -0.235019 13 1 0 1.368989 -0.788857 1.315196 14 1 0 2.045643 1.267164 0.233849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480005 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246967 3.493475 10 H 3.254211 2.988480 2.135502 1.103649 2.173666 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 2.988482 3.254214 2.926030 2.173667 1.103649 14 H 3.868228 3.343827 2.161007 1.096371 2.173535 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926027 4.223141 3.942839 2.742279 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764950 13 H 2.135502 3.942840 4.223144 3.764951 3.066791 14 H 3.460500 4.952123 4.248730 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742277 0.000000 14 H 2.578213 4.366394 2.419586 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 -1.260191 -0.726173 -0.104182 2 6 0 -1.260201 0.726157 0.104181 3 6 0 -0.113674 1.425043 0.064321 4 6 0 1.195259 0.731489 -0.239955 5 6 0 1.195269 -0.731474 0.239954 6 6 0 -0.113655 -1.425044 -0.064320 7 1 0 -2.210888 -1.227170 -0.272705 8 1 0 -2.210904 1.227141 0.272705 9 1 0 -0.115715 2.506221 0.184942 10 1 0 1.361055 0.762024 -1.330652 11 1 0 2.037117 -1.272140 -0.208377 12 1 0 -0.115683 -2.506222 -0.184939 13 1 0 1.361068 -0.762009 1.330651 14 1 0 2.037101 1.272167 0.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547717 5.0411559 2.6739994 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381415961023 -1.372267242873 -0.196874789255 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 -2.381415961023 -1.372267242873 -0.196874789255 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 -2.381415961023 -1.372267242873 -0.196874789255 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381415961023 -1.372267242873 -0.196874789255 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381433849063 1.372237074667 0.196873680686 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 -2.381433849063 1.372237074667 0.196873680686 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 -2.381433849063 1.372237074667 0.196873680686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381433849063 1.372237074667 0.196873680686 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214811969128 2.692940997999 0.121548699878 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 -0.214811969128 2.692940997999 0.121548699878 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 -0.214811969128 2.692940997999 0.121548699878 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214811969128 2.692940997999 0.121548699878 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258712772972 1.382313598057 -0.453448570721 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 2.258712772972 1.382313598057 -0.453448570721 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 2.258712772972 1.382313598057 -0.453448570721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258712772972 1.382313598057 -0.453448570721 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258731287801 -1.382284738580 0.453448127529 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 2.258731287801 -1.382284738580 0.453448127529 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 2.258731287801 -1.382284738580 0.453448127529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258731287801 -1.382284738580 0.453448127529 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214777279267 -2.692943481914 -0.121547288662 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 -0.214777279267 -2.692943481914 -0.121547288662 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 -0.214777279267 -2.692943481914 -0.121547288662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214777279267 -2.692943481914 -0.121547288662 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177972148262 -2.319014882510 -0.515337057426 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 -4.177972148262 -2.319014882510 -0.515337057426 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.178002412115 2.318960829117 0.515337069148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.178002412115 2.318960829117 0.515337069148 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218668897393 4.736070576175 0.349489654751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.218668897393 4.736070576175 0.349489654751 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572022016333 1.440017259060 -2.514567439071 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572022016333 1.440017259060 -2.514567439071 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849592491993 -2.403996891571 -0.393775756219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.849592491993 -2.403996891571 -0.393775756219 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218608818021 -4.736073712516 -0.349483133688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218608818021 -4.736073712516 -0.349483133688 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572045281214 -1.439987581733 2.514566397334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572045281214 -1.439987581733 2.514566397334 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849562472507 2.404047159837 0.393771108440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849562472507 2.404047159837 0.393771108440 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609467161 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\Ex2\reactant 1 opt.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=17066706. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11399 -0.10122 0.69263 2 2S -0.00011 -0.00020 0.00517 -0.00469 0.03442 3 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00255 -0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 10 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 C 1S 0.00112 0.00184 0.11349 0.10179 0.69260 17 2S -0.00011 0.00020 0.00515 0.00471 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 22 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69059 0.69587 -0.11409 32 2S 0.00084 0.00113 0.03435 0.03462 -0.00615 33 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01047 -0.01075 0.00523 37 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 38 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00636 -0.00648 0.00087 41 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 42 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 43 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 44 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.70170 0.70187 -0.02274 -0.02499 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 49 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 50 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 51 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 52 3PX 0.00104 0.00116 -0.00164 -0.00117 0.00021 53 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 54 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 59 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 60 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 61 5 C 1S 0.70177 -0.70181 -0.02286 0.02488 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69405 -0.69242 -0.11409 77 2S 0.00084 -0.00113 0.03452 -0.03445 -0.00615 78 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01052 0.01070 0.00523 82 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 83 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00640 0.00645 0.00087 86 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 87 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 88 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 89 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 90 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00110 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 98 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69475 -0.09472 0.10588 -0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 3 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 4 2PY -0.00030 0.02014 -0.03760 -0.08558 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 6 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 7 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 8 3PY 0.00300 0.00393 -0.00713 -0.02163 -0.03018 9 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 10 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 11 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 12 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 13 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 C 1S 0.69477 -0.09472 0.10589 0.07315 0.07804 17 2S 0.03505 0.18077 -0.20690 -0.14545 -0.15889 18 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 19 2PY -0.00030 -0.02014 0.03760 -0.08558 -0.09619 20 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15158 -0.09249 -0.11541 22 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 23 3PY 0.00300 -0.00393 0.00713 -0.02163 -0.03018 24 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 25 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 26 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 27 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 28 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 29 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 30 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 31 3 C 1S -0.10186 -0.09271 0.01520 0.12679 0.01449 32 2S -0.00550 0.17663 -0.02993 -0.24689 -0.02807 33 2PX 0.00015 -0.01119 0.10978 0.02206 0.16967 34 2PY 0.00014 -0.05461 0.01063 0.02039 0.00572 35 2PZ -0.00001 -0.00629 -0.01061 0.00578 -0.03167 36 3S 0.00799 0.11312 -0.02380 -0.19779 -0.04087 37 3PX -0.00095 0.00119 0.01982 -0.00003 0.04194 38 3PY -0.00296 -0.00356 0.00227 -0.00034 0.00748 39 3PZ -0.00020 -0.00043 -0.00185 0.00085 -0.00809 40 4XX 0.00065 0.00303 0.00195 -0.00255 0.00213 41 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 42 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 43 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 44 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 45 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 46 4 C 1S 0.00186 -0.08894 -0.11096 0.06272 -0.10245 47 2S 0.00027 0.16567 0.21507 -0.12107 0.20646 48 2PX 0.00004 -0.03693 0.02490 0.04252 0.01910 49 2PY 0.00000 -0.01987 -0.04045 -0.06396 0.09801 50 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 51 3S -0.00313 0.13095 0.18364 -0.10490 0.20506 52 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 53 3PY 0.00038 -0.00474 -0.00567 -0.01380 0.03514 54 3PZ -0.00051 -0.00131 0.00140 0.00217 -0.01682 55 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 56 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 57 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 58 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 59 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 60 4YZ 0.00004 -0.00109 -0.00195 -0.00305 0.00532 61 5 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 62 2S -0.00027 0.16567 0.21507 0.12106 -0.20646 63 2PX -0.00004 -0.03693 0.02489 -0.04252 -0.01910 64 2PY 0.00000 0.01987 0.04045 -0.06396 0.09801 65 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 66 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 67 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 68 3PY 0.00038 0.00474 0.00567 -0.01380 0.03514 69 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 70 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 71 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 72 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 73 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 74 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 75 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00532 76 6 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 77 2S 0.00550 0.17663 -0.02992 0.24689 0.02807 78 2PX -0.00015 -0.01119 0.10978 -0.02207 -0.16967 79 2PY 0.00014 0.05461 -0.01063 0.02039 0.00572 80 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 81 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 82 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 83 3PY -0.00296 0.00356 -0.00227 -0.00034 0.00748 84 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 85 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 86 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 87 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 88 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 89 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 90 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 91 7 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 92 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 93 8 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 94 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 95 9 H 1S 0.00006 0.03672 -0.00650 -0.07585 -0.00979 96 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 97 10 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 98 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 99 11 H 1S -0.00007 0.04002 0.07234 0.03993 -0.09785 100 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 101 12 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 102 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 103 13 H 1S -0.00009 0.04333 0.06717 0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 106 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 -0.00560 -0.06298 0.02964 0.00779 2 2S -0.11980 0.01183 0.13234 -0.05836 -0.01357 3 2PX 0.13459 -0.19485 -0.08085 0.10985 -0.15817 4 2PY -0.14376 -0.10994 -0.06823 0.02102 0.22252 5 2PZ -0.00803 -0.02666 -0.00181 0.07401 0.02815 6 3S -0.09809 0.01758 0.11924 -0.09696 -0.01674 7 3PX 0.05081 -0.06871 -0.05137 0.02026 -0.06039 8 3PY -0.03556 -0.03500 -0.02467 0.00015 0.08068 9 3PZ -0.00030 -0.00776 0.00009 0.03212 0.01111 10 4XX 0.00362 0.00226 0.00445 -0.00392 -0.00124 11 4YY -0.00408 0.00214 -0.00883 0.00341 0.00362 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 13 4XY -0.00691 -0.00126 0.00955 -0.01039 0.00194 14 4XZ -0.00089 0.00036 0.00405 0.00107 0.00080 15 4YZ -0.00282 0.00094 0.00018 0.00044 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0.00075 -0.04235 32 2S -0.03658 0.17422 -0.02885 -0.20469 0.07118 33 2PX -0.14508 -0.26493 0.33604 0.40732 -0.19730 34 2PY -0.19885 -0.19958 0.07904 0.19572 -0.08636 35 2PZ -0.01228 -0.01304 -0.02647 -0.02101 0.00513 36 3S 2.47000 1.09082 -0.24735 -0.62009 1.60217 37 3PX -0.07866 -0.46491 1.06728 1.32641 0.20358 38 3PY -0.93128 -0.43687 0.04528 -0.01370 -0.79285 39 3PZ -0.17283 -0.04091 -0.09425 -0.26720 -0.12217 40 4XX 0.20734 0.69291 0.20753 -0.12669 0.60749 41 4YY 0.20387 -0.40998 -0.35479 -0.05608 -0.49057 42 4ZZ -0.36963 -0.37156 0.02402 0.08759 -0.19476 43 4XY 0.02914 0.36439 -0.71636 -0.67277 -0.03181 44 4XZ -0.01007 0.02198 -0.13996 -0.04594 -0.16765 45 4YZ 0.12063 -0.02325 -0.00454 0.10218 -0.02277 46 4 C 1S -0.02142 0.01296 0.04021 0.00247 0.04093 47 2S 0.13741 -0.05118 -0.06130 -0.00528 0.03379 48 2PX 0.10114 0.07693 0.18149 0.12325 0.11875 49 2PY -0.24723 -0.08380 -0.09268 -0.14703 -0.06040 50 2PZ 0.05278 -0.02015 -0.04129 0.00252 -0.03274 51 3S -0.26340 -0.13123 -0.78769 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0.06792 72 4ZZ 0.13352 0.13025 0.18106 -0.00177 -0.12511 73 4XY 0.09434 -0.18076 -0.34377 0.14870 0.35469 74 4XZ 0.09999 -0.11251 -0.20293 0.08920 0.04021 75 4YZ 0.35711 -0.17956 -0.05322 0.18034 0.00546 76 6 C 1S 0.05540 -0.04868 -0.01040 -0.00075 0.04235 77 2S 0.03658 0.17422 -0.02885 0.20469 -0.07118 78 2PX 0.14508 -0.26494 0.33604 -0.40732 0.19731 79 2PY -0.19885 0.19957 -0.07904 0.19572 -0.08635 80 2PZ -0.01228 0.01304 0.02647 -0.02101 0.00514 81 3S -2.46999 1.09084 -0.24734 0.62009 -1.60217 82 3PX 0.07867 -0.46491 1.06728 -1.32641 -0.20357 83 3PY -0.93127 0.43687 -0.04526 -0.01372 -0.79285 84 3PZ -0.17283 0.04091 0.09425 -0.26720 -0.12217 85 4XX -0.20733 0.69292 0.20752 0.12671 -0.60749 86 4YY -0.20387 -0.40999 -0.35478 0.05607 0.49057 87 4ZZ 0.36963 -0.37157 0.02402 -0.08759 0.19476 88 4XY 0.02914 -0.36437 0.71637 -0.67277 -0.03183 89 4XZ -0.01007 -0.02198 0.13996 -0.04594 -0.16765 90 4YZ -0.12062 -0.02324 -0.00454 -0.10219 0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 -0.02818 0.29325 92 2S 0.27401 -0.03584 0.10992 0.01451 0.08908 93 8 H 1S 0.07208 -0.08629 -0.15646 0.02818 -0.29325 94 2S -0.27401 -0.03584 0.10992 -0.01451 -0.08908 95 9 H 1S -0.14757 0.19990 0.17535 0.03479 0.22476 96 2S 0.24601 -0.02001 -0.08335 0.02742 0.03529 97 10 H 1S 0.06626 -0.01483 -0.01268 0.03113 0.01736 98 2S -0.02651 0.05399 -0.02063 0.00312 0.02254 99 11 H 1S -0.10333 -0.08783 -0.07748 -0.01833 0.04307 100 2S -0.03958 0.02027 -0.02455 0.00970 -0.14329 101 12 H 1S 0.14758 0.19990 0.17535 -0.03479 -0.22476 102 2S -0.24601 -0.02001 -0.08335 -0.02742 -0.03529 103 13 H 1S -0.06626 -0.01483 -0.01268 -0.03113 -0.01736 104 2S 0.02651 0.05399 -0.02063 -0.00313 -0.02254 105 14 H 1S 0.10333 -0.08784 -0.07748 0.01833 -0.04307 106 2S 0.03958 0.02027 -0.02455 -0.00970 0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44109 -1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 4 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 5 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77980 -1.70169 7 3PX -0.03368 -0.00591 -0.25715 -0.25136 -0.31455 8 3PY -0.02298 -0.16194 0.04601 0.03369 -0.16259 9 3PZ -0.00461 -0.00351 -0.04075 -0.03647 -0.05839 10 4XX -1.12497 0.42554 0.75035 0.44642 1.00282 11 4YY -0.99224 0.60424 0.59778 0.35785 1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 0.90420 13 4XY -0.00402 0.05636 -0.08099 -0.12157 -0.10933 14 4XZ -0.00990 0.00127 0.00351 0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08568 -0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44107 1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 -0.11659 19 2PY -0.04557 0.14529 0.06797 0.10166 0.06251 20 2PZ -0.00596 0.00226 -0.00575 -0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77978 1.70170 22 3PX -0.03368 0.00592 -0.25715 -0.25135 0.31456 23 3PY 0.02298 -0.16194 -0.04601 -0.03369 -0.16259 24 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 -1.00283 26 4YY -0.99224 -0.60424 0.59779 0.35784 -1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29696 -0.90421 28 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 29 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 31 3 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04993 32 2S 1.08276 1.85281 0.85751 1.52954 -0.18195 33 2PX -0.09429 -0.00880 0.16063 0.03694 -0.17079 34 2PY -0.06784 0.04938 0.06607 0.14314 -0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 -0.47889 37 3PX 0.00211 -0.00410 -0.24112 0.06700 0.25750 38 3PY 0.02901 -0.03267 -0.14487 -0.44801 0.17134 39 3PZ -0.01189 -0.00614 -0.02046 -0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25503 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 0.15761 43 4XY 0.04328 -0.03134 -0.15124 -0.00858 0.14817 44 4XZ -0.00964 0.00203 -0.02212 0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 47 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 48 2PX -0.04827 -0.04792 0.01424 -0.08877 -0.02109 49 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 50 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36810 -1.65951 52 3PX 0.09426 0.02886 0.00747 0.27254 -0.00209 53 3PY 0.08626 -0.16052 0.09274 -0.05034 0.12195 54 3PZ 0.07184 -0.04363 -0.03896 0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93027 0.91209 56 4YY -0.31004 -0.37258 -0.91112 0.77930 1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78603 0.94060 58 4XY -0.04584 -0.07324 -0.03003 -0.10513 -0.00160 59 4XZ -0.01899 -0.03493 -0.02542 -0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 -0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24995 62 2S 0.56275 -0.45018 1.48976 -1.14851 1.36346 63 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 64 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 65 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 66 3S 0.30116 -0.59237 1.05837 -1.36808 1.65953 67 3PX 0.09426 -0.02885 0.00747 0.27254 0.00208 68 3PY -0.08626 -0.16052 -0.09274 0.05034 0.12195 69 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91210 71 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 73 4XY 0.04584 -0.07324 0.03003 0.10513 -0.00160 74 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 0.18193 78 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 79 2PY 0.06784 0.04938 -0.06607 -0.14315 -0.07328 80 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 81 3S 0.22230 -0.87025 0.68220 1.81964 0.47886 82 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 83 3PY -0.02901 -0.03267 0.14487 0.44801 0.17133 84 3PZ 0.01189 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2S -0.09994 0.17780 -0.32740 0.21302 -0.29341 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 -0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14749 0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY 0.02337 5 2PZ 0.01228 6 3S -2.08013 7 3PX -0.55752 8 3PY -0.36124 9 3PZ -0.08320 10 4XX 0.86513 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY -0.14876 14 4XZ -0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY 0.02337 20 2PZ 0.01228 21 3S 2.08012 22 3PX 0.55752 23 3PY -0.36124 24 3PZ -0.08319 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY -0.14876 29 4XZ -0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY -0.11559 35 2PZ -0.00896 36 3S -1.89205 37 3PX -0.06218 38 3PY 0.49220 39 3PZ 0.07187 40 4XX 0.91519 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY 0.01871 44 4XZ -0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY 0.01889 50 2PZ -0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY -0.19084 54 3PZ 0.16296 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY 0.08129 59 4XZ 0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY 0.01889 65 2PZ -0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY -0.19084 69 3PZ 0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY 0.08129 74 4XZ 0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY -0.11559 80 2PZ -0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY 0.49221 84 3PZ 0.07187 85 4XX -0.91520 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY 0.01871 89 4XZ -0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.03138 104 2S 0.22426 105 14 H 1S -0.00601 106 2S -0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY 0.00385 -0.00258 -0.00644 0.40688 5 2PZ -0.00006 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4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609467161D+02 E-N=-9.769113348640D+02 KE= 2.310703016149D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561526 48 V 0.648332 1.998515 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671702 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232262 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007152 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703016149D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 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 --- -12.5876 -7.8225 -4.9404 -0.0012 -0.0011 -0.0009 Low frequencies --- 189.1886 300.9962 480.9315 Diagonal vibrational polarizability: 0.9949453 1.1421451 3.9889889 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 -- 189.1886 300.9957 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 2 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 5 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 6 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 7 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 8 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 9 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 10 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 11 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 12 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 13 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 14 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3755 572.5835 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 4 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 5 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 6 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 7 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 8 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 9 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 10 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 11 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 12 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 13 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 14 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7740 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 2 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 3 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 4 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 5 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 6 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 7 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 8 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 9 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 10 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 11 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 12 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 13 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 14 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2286 971.2258 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 2 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 3 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 4 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 5 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 6 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 7 1 0.18 -0.24 -0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 8 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 9 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 10 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 11 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 12 1 0.23 0.15 0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 13 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 14 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2771 1012.6116 1053.4393 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.17 0.09 -0.02 -0.01 -0.02 0.00 2 6 0.01 -0.02 0.08 -0.17 0.09 -0.02 -0.01 0.02 0.00 3 6 -0.01 0.01 -0.05 0.01 -0.17 0.01 0.01 0.01 0.10 4 6 0.00 -0.02 -0.01 0.17 0.09 0.03 -0.02 0.01 -0.18 5 6 0.00 0.02 0.01 -0.17 0.09 0.03 -0.02 -0.01 0.18 6 6 -0.01 -0.01 0.05 -0.01 -0.17 0.01 0.01 -0.01 -0.10 7 1 -0.07 -0.05 0.56 0.14 0.04 0.30 -0.04 -0.01 0.14 8 1 -0.07 0.05 -0.56 -0.14 0.04 0.30 -0.04 0.01 -0.14 9 1 0.04 -0.04 0.39 0.00 -0.14 -0.21 0.02 0.04 -0.14 10 1 0.06 -0.04 0.00 -0.09 -0.21 -0.02 0.48 0.12 -0.09 11 1 -0.01 0.03 -0.02 -0.26 0.19 -0.26 -0.28 -0.02 -0.29 12 1 0.04 0.04 -0.39 0.00 -0.14 -0.21 0.02 -0.04 0.14 13 1 0.06 0.04 0.00 0.09 -0.21 -0.02 0.48 -0.12 0.09 14 1 -0.01 -0.03 0.02 0.26 0.19 -0.26 -0.28 0.02 0.29 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 5 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 6 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 8 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 10 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 11 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 13 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 14 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4661 1280.9258 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 6 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 7 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 8 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 9 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 10 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 11 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 12 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 13 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4020 1418.5327 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 3 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 4 6 -0.05 0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 6 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 7 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 8 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 9 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 10 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 11 1 0.12 0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 12 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 13 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 14 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4700 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 2 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 4 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 5 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 7 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 8 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 9 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 10 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 11 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 12 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 13 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 14 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2950 2979.8664 2991.0236 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 5 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 6 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 12 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 14 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6352 3075.9594 3166.1221 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9965 0.2022 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 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 9 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 7 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 8 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 357.03714 358.00147 674.92206 X 1.00000 0.00004 0.00000 Y -0.00004 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125770 Total V=0 0.994787D+13 12.997730 29.928379 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056569 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336014D+01 0.526358 1.211984 Vib (V=0) 1 0.167038D+01 0.222815 0.513050 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007885 -0.000016767 -0.000001020 2 6 0.000007899 0.000016750 0.000001050 3 6 -0.000016852 0.000000016 -0.000000772 4 6 0.000018528 -0.000010545 -0.000007245 5 6 0.000018524 0.000010513 0.000007234 6 6 -0.000016847 -0.000000045 0.000000822 7 1 -0.000001289 0.000002000 0.000001833 8 1 -0.000001286 -0.000001982 -0.000001835 9 1 -0.000001321 -0.000000241 -0.000003181 10 1 -0.000001339 0.000002069 0.000004227 11 1 -0.000005604 0.000000662 0.000001035 12 1 -0.000001312 0.000000252 0.000003122 13 1 -0.000001367 -0.000001997 -0.000004253 14 1 -0.000005619 -0.000000686 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018528 RMS 0.000007600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012514 RMS 0.000003258 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018738 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 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D10 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58535 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68531 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.709751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3556 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8341 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2284 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8572 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7146 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2171 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8783 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0634 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5978 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.656 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8784 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4604 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5978 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2282 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8344 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C6H8|YG5515|17-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2522118741,-0.7235750169,-0.118 7060158|C,-1.2518112743,0.7242958988,0.1186641284|C,-0.1050823846,1.42 35098172,0.0928225512|C,1.2036615048,0.7358038206,-0.2252280527|C,1.20 32351561,-0.7364648927,0.2253232058|C,-0.1058781273,-1.4234341716,-0.0 927992801|H,-2.203046646,-1.2208277165,-0.2972424344|H,-2.2023761521,1 .2220831004,0.2971482061|H,-0.106816958,2.5020590399,0.2350449573|H,1. 3695028679,0.7881012957,-1.3150916263|H,2.0449423591,-1.268298336,-0.2 337096259|H,-0.1082121154,-2.5019826228,-0.2350191023|H,1.3689885145,- 0.7888573492,1.3151956587|H,2.0456431293,1.2671641333,0.2338494299||Ve 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 17 21:54:58 2018.