Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12940. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - cyclo hexadiene 631 opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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 -0.75669 0.14372 -0.04584 C -0.7561 1.60571 -0.0458 C 0.39409 2.29536 -0.04584 C 1.74506 1.64533 -0.04587 C 1.74443 0.10218 -0.04577 C 0.39299 -0.54683 -0.04587 H -1.72599 2.0984 -0.04574 H -1.72692 -0.34826 -0.04587 H 0.40945 -1.6355 -0.04594 H 0.41145 3.38403 -0.04586 H 2.3099 2.00896 -0.93041 H 2.30999 2.00907 0.83857 H 2.30912 -0.262 -0.93019 H 2.30892 -0.26189 0.83883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.462 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,8) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3411 estimate D2E/DX2 ! ! R5 R(2,7) 1.0879 estimate D2E/DX2 ! ! R6 R(3,4) 1.4992 estimate D2E/DX2 ! ! R7 R(3,10) 1.0888 estimate D2E/DX2 ! ! R8 R(4,5) 1.5431 estimate D2E/DX2 ! ! R9 R(4,11) 1.1107 estimate D2E/DX2 ! ! R10 R(4,12) 1.1107 estimate D2E/DX2 ! ! R11 R(5,6) 1.4992 estimate D2E/DX2 ! ! R12 R(5,13) 1.1107 estimate D2E/DX2 ! ! R13 R(5,14) 1.1107 estimate D2E/DX2 ! ! R14 R(6,9) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9678 estimate D2E/DX2 ! ! A2 A(2,1,8) 116.9114 estimate D2E/DX2 ! ! A3 A(6,1,8) 122.1208 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9698 estimate D2E/DX2 ! ! A5 A(1,2,7) 116.907 estimate D2E/DX2 ! ! A6 A(3,2,7) 122.1232 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3585 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.8603 estimate D2E/DX2 ! ! A9 A(4,3,10) 114.7812 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.6713 estimate D2E/DX2 ! ! A11 A(3,4,11) 108.4408 estimate D2E/DX2 ! ! A12 A(3,4,12) 108.4403 estimate D2E/DX2 ! ! A13 A(5,4,11) 109.126 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.1254 estimate D2E/DX2 ! ! A15 A(11,4,12) 105.5615 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6755 estimate D2E/DX2 ! ! A17 A(4,5,13) 109.1245 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.1244 estimate D2E/DX2 ! ! A19 A(6,5,13) 108.4395 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.4379 estimate D2E/DX2 ! ! A21 A(13,5,14) 105.5632 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.3571 estimate D2E/DX2 ! ! A23 A(1,6,9) 121.8575 estimate D2E/DX2 ! ! A24 A(5,6,9) 114.7855 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0031 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -179.9975 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9965 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 0.0029 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0034 estimate D2E/DX2 ! ! D6 D(2,1,6,9) -179.9974 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.997 estimate D2E/DX2 ! ! D8 D(8,1,6,9) 0.0022 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0028 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.9963 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9979 estimate D2E/DX2 ! ! D12 D(7,2,3,10) -0.003 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0035 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 122.9173 estimate D2E/DX2 ! ! D15 D(2,3,4,12) -122.923 estimate D2E/DX2 ! ! D16 D(10,3,4,5) 179.9973 estimate D2E/DX2 ! ! D17 D(10,3,4,11) -57.0819 estimate D2E/DX2 ! ! D18 D(10,3,4,12) 57.0779 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.009 estimate D2E/DX2 ! ! D20 D(3,4,5,13) 122.5673 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -122.5472 estimate D2E/DX2 ! ! D22 D(11,4,5,6) -122.5493 estimate D2E/DX2 ! ! D23 D(11,4,5,13) 0.0091 estimate D2E/DX2 ! ! D24 D(11,4,5,14) 114.8945 estimate D2E/DX2 ! ! D25 D(12,4,5,6) 122.5661 estimate D2E/DX2 ! ! D26 D(12,4,5,13) -114.8755 estimate D2E/DX2 ! ! D27 D(12,4,5,14) 0.0099 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0093 estimate D2E/DX2 ! ! D29 D(4,5,6,9) 179.9914 estimate D2E/DX2 ! ! D30 D(13,5,6,1) -122.93 estimate D2E/DX2 ! ! D31 D(13,5,6,9) 57.0707 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 122.91 estimate D2E/DX2 ! ! D33 D(14,5,6,9) -57.0893 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 -0.756692 0.143717 -0.045844 2 6 0 -0.756102 1.605707 -0.045797 3 6 0 0.394088 2.295356 -0.045838 4 6 0 1.745060 1.645330 -0.045872 5 6 0 1.744428 0.102183 -0.045773 6 6 0 0.392986 -0.546830 -0.045867 7 1 0 -1.725986 2.098398 -0.045739 8 1 0 -1.726920 -0.348259 -0.045866 9 1 0 0.409453 -1.635497 -0.045944 10 1 0 0.411448 3.384034 -0.045863 11 1 0 2.309902 2.008964 -0.930410 12 1 0 2.309987 2.009066 0.838572 13 1 0 2.309124 -0.262003 -0.930193 14 1 0 2.308916 -0.261890 0.838833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461990 0.000000 3 C 2.440050 1.341101 0.000000 4 C 2.917808 2.501476 1.499220 0.000000 5 C 2.501465 2.917745 2.575544 1.543147 0.000000 6 C 1.341124 2.440045 2.842186 2.575591 1.499204 7 H 2.181813 1.087851 2.129203 3.500490 4.003579 8 H 1.087834 2.181850 3.389303 4.003629 3.500451 9 H 2.127321 3.444404 3.930883 3.542269 2.191276 10 H 3.444446 2.127350 1.088816 2.191258 3.542228 11 H 3.696702 3.216448 2.129514 1.110713 2.176731 12 H 3.696788 3.216475 2.129510 1.110715 2.176724 13 H 3.216506 3.696770 3.315046 2.176720 1.110726 14 H 3.216384 3.696596 3.314923 2.176723 1.110731 6 7 8 9 10 6 C 0.000000 7 H 3.389288 0.000000 8 H 2.129186 2.446657 0.000000 9 H 1.088792 4.301403 2.494208 0.000000 10 H 3.930907 2.494290 4.301468 5.019531 0.000000 11 H 3.314976 4.132679 4.757610 4.204293 2.505468 12 H 3.315076 4.132682 4.757713 4.204431 2.505437 13 H 2.129494 4.757716 4.132690 2.505421 4.204379 14 H 2.129477 4.757506 4.132569 2.505511 4.204264 11 12 13 14 11 H 0.000000 12 H 1.768982 0.000000 13 H 2.270967 2.878591 0.000000 14 H 2.878715 2.270956 1.769026 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 -1.283708 -0.730495 -0.000013 2 6 0 -1.283110 0.731495 0.000034 3 6 0 -0.132917 1.421139 -0.000007 4 6 0 1.218052 0.771106 -0.000041 5 6 0 1.217412 -0.772041 0.000058 6 6 0 -0.134033 -1.421047 -0.000036 7 1 0 -2.252992 1.224191 0.000092 8 1 0 -2.253938 -1.222466 -0.000035 9 1 0 -0.117571 -2.509714 -0.000113 10 1 0 -0.115552 2.509817 -0.000032 11 1 0 1.782895 1.134737 -0.884579 12 1 0 1.782980 1.134839 0.884403 13 1 0 1.782106 -1.136230 -0.884362 14 1 0 1.781898 -1.136117 0.884664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0718030 4.9691758 2.5911570 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.425855953113 -1.380434862444 -0.000024910026 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 -2.425855953113 -1.380434862444 -0.000024910026 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 -2.425855953113 -1.380434862444 -0.000024910026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.425855953113 -1.380434862444 -0.000024910026 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.424727434198 1.382325841060 0.000063907102 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 -2.424727434198 1.382325841060 0.000063907102 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 -2.424727434198 1.382325841060 0.000063907102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.424727434198 1.382325841060 0.000063907102 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.251176927257 2.685562894691 -0.000013571669 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 -0.251176927257 2.685562894691 -0.000013571669 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 -0.251176927257 2.685562894691 -0.000013571669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.251176927257 2.685562894691 -0.000013571669 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.301784127786 1.457179226205 -0.000077822358 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 2.301784127786 1.457179226205 -0.000077822358 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 2.301784127786 1.457179226205 -0.000077822358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.301784127786 1.457179226205 -0.000077822358 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.300575486501 -1.458945980673 0.000109260529 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 2.300575486501 -1.458945980673 0.000109260529 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 2.300575486501 -1.458945980673 0.000109260529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.300575486501 -1.458945980673 0.000109260529 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.253285806661 -2.685390253729 -0.000068373727 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 -0.253285806661 -2.685390253729 -0.000068373727 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 -0.253285806661 -2.685390253729 -0.000068373727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.253285806661 -2.685390253729 -0.000068373727 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.257537998212 2.313385908486 0.000173511218 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 -4.257537998212 2.313385908486 0.000173511218 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.259325729538 -2.310125753889 -0.000066484001 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 -4.259325729538 -2.310125753889 -0.000066484001 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.222177799112 -4.742672886577 -0.000213882640 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 -0.222177799112 -4.742672886577 -0.000213882640 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218361168807 4.742866000306 -0.000060814823 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 -0.218361168807 4.742866000306 -0.000060814823 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.369184193938 2.144342651958 -1.671612396488 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 3.369184193938 2.144342651958 -1.671612396488 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.369344821607 2.144535403234 1.671279117516 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 3.369344821607 2.144535403234 1.671279117516 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.367692891883 -2.147163027584 -1.671202325918 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 3.367692891883 -2.147163027584 -1.671202325918 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.367299829897 -2.146949486599 1.671772336037 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 3.367299829897 -2.146949486599 1.671772336037 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 217.7476669279 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= 9.71D-04 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=17066918. 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) = -233.414650715 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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 -- -10.18725 -10.18706 -10.18020 -10.18020 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82841 -0.73700 -0.73615 -0.61347 Alpha occ. eigenvalues -- -0.58553 -0.49855 -0.46645 -0.45191 -0.42138 Alpha occ. eigenvalues -- -0.40735 -0.38146 -0.36063 -0.32738 -0.31545 Alpha occ. eigenvalues -- -0.30254 -0.19969 Alpha virt. eigenvalues -- -0.01664 0.08817 0.10741 0.12553 0.12821 Alpha virt. eigenvalues -- 0.14601 0.16956 0.17170 0.19619 0.22986 Alpha virt. eigenvalues -- 0.23832 0.25388 0.27460 0.34759 0.45782 Alpha virt. eigenvalues -- 0.48647 0.52141 0.54063 0.54142 0.58370 Alpha virt. eigenvalues -- 0.59357 0.61489 0.63677 0.63749 0.64427 Alpha virt. eigenvalues -- 0.66769 0.68812 0.70406 0.70973 0.77016 Alpha virt. eigenvalues -- 0.83931 0.85190 0.85850 0.87688 0.87867 Alpha virt. eigenvalues -- 0.91418 0.91915 0.93713 0.93985 0.94540 Alpha virt. eigenvalues -- 0.97265 1.06367 1.12694 1.18851 1.20877 Alpha virt. eigenvalues -- 1.27108 1.33541 1.46680 1.48202 1.50699 Alpha virt. eigenvalues -- 1.51573 1.69789 1.71483 1.83463 1.84280 Alpha virt. eigenvalues -- 1.89294 1.89695 1.90814 1.99875 2.01004 Alpha virt. eigenvalues -- 2.02188 2.12405 2.16200 2.19624 2.21959 Alpha virt. eigenvalues -- 2.23204 2.33608 2.35570 2.43096 2.49063 Alpha virt. eigenvalues -- 2.55441 2.59677 2.64338 2.66757 2.69598 Alpha virt. eigenvalues -- 2.73226 2.98694 3.23286 4.08399 4.16664 Alpha virt. eigenvalues -- 4.17511 4.34742 4.40414 4.67658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18725 -10.18706 -10.18020 -10.18020 -10.17671 1 1 C 1S 0.00026 -0.00067 -0.06783 0.09043 0.69563 2 2S -0.00011 -0.00026 -0.00290 0.00396 0.03455 3 2PX -0.00011 0.00002 0.00021 -0.00029 0.00008 4 2PY -0.00001 -0.00004 -0.00017 0.00007 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00030 0.00456 -0.00583 0.00294 -0.00803 7 3PX 0.00006 0.00233 -0.00347 0.00184 -0.00119 8 3PY -0.00035 0.00198 -0.00048 -0.00021 0.00069 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00004 0.00080 -0.00105 -0.00655 11 4YY 0.00002 -0.00002 0.00083 -0.00107 -0.00685 12 4ZZ -0.00009 -0.00007 0.00079 -0.00103 -0.00682 13 4XY -0.00004 0.00001 -0.00001 0.00007 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00026 0.00067 0.08402 0.07568 0.69819 17 2S -0.00011 0.00026 0.00361 0.00333 0.03468 18 2PX -0.00011 -0.00002 -0.00027 -0.00024 0.00008 19 2PY 0.00001 -0.00004 -0.00018 -0.00004 0.00007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00032 -0.00456 0.00629 0.00176 -0.00810 22 3PX 0.00007 -0.00233 0.00376 0.00113 -0.00121 23 3PY 0.00034 0.00198 -0.00043 0.00030 -0.00067 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00004 -0.00099 -0.00087 -0.00657 26 4YY 0.00002 0.00002 -0.00102 -0.00089 -0.00687 27 4ZZ -0.00009 0.00007 -0.00097 -0.00086 -0.00684 28 4XY 0.00004 0.00001 -0.00002 -0.00006 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01278 0.01323 0.76194 0.62600 -0.08397 32 2S 0.00040 0.00026 0.03816 0.03106 -0.00466 33 2PX -0.00016 -0.00008 0.00016 0.00009 0.00021 34 2PY 0.00016 0.00005 -0.00015 -0.00005 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00291 0.00727 -0.01458 -0.00864 0.00474 37 3PX 0.00180 0.00178 -0.00004 -0.00016 -0.00117 38 3PY -0.00123 -0.00354 0.00356 0.00087 -0.00151 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00041 -0.00041 -0.00703 -0.00577 0.00059 41 4YY -0.00021 -0.00026 -0.00711 -0.00589 0.00067 42 4ZZ -0.00029 -0.00030 -0.00724 -0.00608 0.00068 43 4XY 0.00010 0.00009 0.00011 0.00011 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.69996 0.70423 -0.01464 -0.01159 0.00126 47 2S 0.03509 0.03615 -0.00110 -0.00072 0.00001 48 2PX -0.00003 -0.00001 0.00017 0.00019 0.00004 49 2PY 0.00006 -0.00006 -0.00007 0.00001 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01044 -0.02138 0.00603 0.00189 -0.00044 52 3PX 0.00072 0.00226 -0.00277 -0.00107 0.00027 53 3PY -0.00122 0.00284 -0.00084 0.00029 0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00643 -0.00623 -0.00015 -0.00011 0.00003 56 4YY -0.00666 -0.00600 -0.00007 -0.00003 0.00001 57 4ZZ -0.00633 -0.00606 0.00003 0.00002 -0.00005 58 4XY 0.00001 -0.00005 0.00019 0.00014 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.70397 -0.70023 0.01213 -0.01419 0.00126 62 2S 0.03530 -0.03595 0.00094 -0.00092 0.00001 63 2PX -0.00003 0.00001 -0.00013 0.00022 0.00004 64 2PY -0.00006 -0.00006 -0.00007 0.00001 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01056 0.02132 -0.00555 0.00302 -0.00042 67 3PX 0.00074 -0.00225 0.00251 -0.00158 0.00026 68 3PY 0.00120 0.00284 -0.00089 -0.00013 -0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00647 0.00619 0.00013 -0.00014 0.00003 71 4YY -0.00670 0.00596 0.00006 -0.00005 0.00001 72 4ZZ -0.00637 0.00603 -0.00003 0.00003 -0.00005 73 4XY -0.00001 -0.00005 0.00016 -0.00017 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01286 -0.01316 -0.62697 0.76116 -0.08366 77 2S 0.00040 -0.00026 -0.03145 0.03784 -0.00464 78 2PX -0.00016 0.00008 -0.00014 0.00012 0.00021 79 2PY -0.00016 0.00005 -0.00014 0.00007 -0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00295 -0.00726 0.01264 -0.01129 0.00470 82 3PX 0.00181 -0.00177 0.00001 -0.00016 -0.00117 83 3PY 0.00125 -0.00353 0.00333 -0.00154 0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00041 0.00041 0.00579 -0.00702 0.00059 86 4YY -0.00021 0.00026 0.00584 -0.00715 0.00066 87 4ZZ -0.00029 0.00030 0.00593 -0.00737 0.00068 88 4XY -0.00010 0.00009 0.00009 -0.00013 0.00001 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 -0.00003 -0.00010 0.00003 -0.00005 -0.00031 92 2S 0.00007 -0.00069 0.00084 0.00036 0.00117 93 8 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 94 2S 0.00007 0.00069 -0.00075 0.00052 0.00117 95 9 H 1S -0.00006 -0.00002 0.00030 -0.00029 0.00002 96 2S 0.00041 -0.00063 -0.00051 0.00128 0.00016 97 10 H 1S -0.00006 0.00002 -0.00035 -0.00023 0.00002 98 2S 0.00041 0.00063 0.00075 0.00116 0.00016 99 11 H 1S -0.00007 0.00029 -0.00020 -0.00006 0.00002 100 2S 0.00189 0.00201 0.00045 0.00019 -0.00003 101 12 H 1S -0.00007 0.00029 -0.00020 -0.00006 0.00002 102 2S 0.00189 0.00201 0.00045 0.00019 -0.00003 103 13 H 1S -0.00007 -0.00029 0.00018 -0.00010 0.00002 104 2S 0.00190 -0.00200 -0.00040 0.00027 -0.00003 105 14 H 1S -0.00007 -0.00029 0.00018 -0.00010 0.00002 106 2S 0.00190 -0.00200 -0.00040 0.00027 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82841 -0.73700 -0.73615 -0.61347 1 1 C 1S 0.69928 -0.09448 0.10650 -0.06990 -0.08321 2 2S 0.03539 0.18024 -0.20800 0.13871 0.16905 3 2PX 0.00018 0.05265 0.00004 0.06241 0.01480 4 2PY 0.00031 0.02127 -0.04080 -0.08121 -0.10296 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.01875 0.11818 -0.14839 0.09137 0.12623 7 3PX -0.00468 0.00434 0.01083 -0.00986 -0.02780 8 3PY -0.00335 0.00394 -0.00762 -0.01899 -0.03009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00628 0.00287 0.00101 0.00649 0.00397 11 4YY -0.00611 0.00303 -0.00538 -0.00700 -0.00781 12 4ZZ -0.00654 -0.01048 0.01085 -0.00637 -0.00686 13 4XY -0.00017 -0.00051 -0.00098 -0.00500 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.69672 -0.09448 0.10654 0.06985 0.08320 17 2S -0.03526 0.18024 -0.20806 -0.13862 -0.16902 18 2PX -0.00018 0.05263 0.00005 -0.06248 -0.01491 19 2PY 0.00031 -0.02131 0.04076 -0.08118 -0.10296 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01872 0.11818 -0.14844 -0.09131 -0.12621 22 3PX 0.00467 0.00433 0.01084 0.00984 0.02777 23 3PY -0.00336 -0.00395 0.00760 -0.01900 -0.03011 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00626 0.00287 0.00101 -0.00650 -0.00398 26 4YY 0.00608 0.00303 -0.00538 0.00701 0.00782 27 4ZZ 0.00652 -0.01048 0.01086 0.00636 0.00686 28 4XY -0.00017 0.00051 0.00097 -0.00498 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.07655 -0.09375 0.01446 0.12670 0.01785 32 2S 0.00437 0.17852 -0.02785 -0.24689 -0.03551 33 2PX -0.00013 -0.00791 0.11173 0.01211 0.18193 34 2PY -0.00017 -0.05251 0.01366 0.01814 0.01175 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00916 0.11577 -0.02582 -0.19461 -0.04447 37 3PX 0.00117 0.00281 0.02067 -0.00247 0.04453 38 3PY 0.00388 -0.00321 0.00695 -0.00358 0.00564 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00039 0.00356 0.00258 -0.00321 0.00270 41 4YY -0.00050 0.00196 -0.00027 -0.00068 -0.00019 42 4ZZ -0.00058 -0.01025 0.00160 0.01243 0.00150 43 4XY 0.00004 0.00082 -0.00952 -0.00127 -0.00825 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00090 -0.08921 -0.11017 0.06653 -0.09819 47 2S -0.00033 0.16692 0.21339 -0.12812 0.19863 48 2PX -0.00006 -0.03727 0.02437 0.04542 0.01875 49 2PY 0.00002 -0.01940 -0.03957 -0.06682 0.10265 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00404 0.13021 0.18286 -0.11285 0.19211 52 3PX -0.00143 -0.00580 0.01032 0.00606 0.01427 53 3PY -0.00101 -0.00351 -0.00609 -0.01584 0.04163 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00008 0.00181 -0.00579 -0.00609 -0.00098 56 4YY -0.00005 0.00172 0.00400 0.00715 -0.01077 57 4ZZ -0.00007 -0.00341 0.00018 0.00045 0.00522 58 4XY 0.00003 -0.00065 0.00125 0.00420 0.00198 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00091 -0.08921 -0.11020 -0.06648 0.09819 62 2S 0.00033 0.16692 0.21344 0.12802 -0.19862 63 2PX 0.00006 -0.03726 0.02438 -0.04549 -0.01865 64 2PY 0.00002 0.01943 0.03953 -0.06680 0.10268 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 3S -0.00404 0.13022 0.18291 0.11277 -0.19210 67 3PX 0.00143 -0.00580 0.01033 -0.00608 -0.01422 68 3PY -0.00101 0.00351 0.00608 -0.01584 0.04164 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00008 0.00181 -0.00579 0.00610 0.00099 71 4YY 0.00005 0.00172 0.00400 -0.00716 0.01076 72 4ZZ 0.00007 -0.00341 0.00018 -0.00045 -0.00522 73 4XY 0.00003 0.00065 -0.00123 0.00419 0.00199 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.07683 -0.09375 0.01440 -0.12671 -0.01784 77 2S -0.00439 0.17852 -0.02774 0.24691 0.03548 78 2PX 0.00014 -0.00787 0.11171 -0.01214 -0.18193 79 2PY -0.00017 0.05251 -0.01374 0.01815 0.01189 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00918 0.11576 -0.02573 0.19463 0.04445 82 3PX -0.00117 0.00281 0.02066 0.00245 -0.04453 83 3PY 0.00389 0.00321 -0.00697 -0.00358 0.00568 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 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-0.00031 96 97 98 99 100 96 2S 0.16256 97 10 H 1S 0.00000 0.21700 98 2S 0.00001 0.11513 0.16257 99 11 H 1S 0.00000 -0.00001 -0.00019 0.21408 100 2S -0.00014 -0.00031 -0.00027 0.11440 0.15903 101 12 H 1S 0.00000 -0.00001 -0.00019 -0.00043 -0.00758 102 2S -0.00014 -0.00031 -0.00027 -0.00758 -0.02425 103 13 H 1S -0.00019 0.00000 0.00000 -0.00006 -0.00208 104 2S -0.00027 0.00000 -0.00014 -0.00208 -0.00889 105 14 H 1S -0.00019 0.00000 0.00000 0.00000 0.00043 106 2S -0.00027 0.00000 -0.00014 0.00043 0.00396 101 102 103 104 105 101 12 H 1S 0.21408 102 2S 0.11440 0.15903 103 13 H 1S 0.00000 0.00043 0.21408 104 2S 0.00043 0.00396 0.11440 0.15903 105 14 H 1S -0.00006 -0.00208 -0.00043 -0.00758 0.21408 106 2S -0.00208 -0.00889 -0.00758 -0.02424 0.11440 106 106 2S 0.15904 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70805 3 2PX 0.76186 4 2PY 0.73641 5 2PZ 0.57629 6 3S 0.50096 7 3PX 0.19894 8 3PY 0.19600 9 3PZ 0.43860 10 4XX 0.01145 11 4YY 0.00174 12 4ZZ -0.02430 13 4XY 0.01212 14 4XZ 0.00334 15 4YZ 0.00529 16 2 C 1S 1.99185 17 2S 0.70805 18 2PX 0.76188 19 2PY 0.73639 20 2PZ 0.57629 21 3S 0.50096 22 3PX 0.19888 23 3PY 0.19605 24 3PZ 0.43859 25 4XX 0.01144 26 4YY 0.00175 27 4ZZ -0.02430 28 4XY 0.01213 29 4XZ 0.00335 30 4YZ 0.00528 31 3 C 1S 1.99188 32 2S 0.70817 33 2PX 0.74987 34 2PY 0.73960 35 2PZ 0.56409 36 3S 0.52562 37 3PX 0.17241 38 3PY 0.22707 39 3PZ 0.42324 40 4XX 0.00095 41 4YY 0.01423 42 4ZZ -0.02445 43 4XY 0.00954 44 4XZ 0.00713 45 4YZ 0.00150 46 4 C 1S 1.99214 47 2S 0.67941 48 2PX 0.70764 49 2PY 0.69117 50 2PZ 0.71066 51 3S 0.59443 52 3PX 0.30490 53 3PY 0.26197 54 3PZ 0.33766 55 4XX -0.00157 56 4YY -0.00216 57 4ZZ 0.00459 58 4XY 0.00828 59 4XZ 0.01057 60 4YZ 0.00680 61 5 C 1S 1.99214 62 2S 0.67940 63 2PX 0.70764 64 2PY 0.69118 65 2PZ 0.71065 66 3S 0.59443 67 3PX 0.30484 68 3PY 0.26203 69 3PZ 0.33767 70 4XX -0.00157 71 4YY -0.00215 72 4ZZ 0.00459 73 4XY 0.00828 74 4XZ 0.01056 75 4YZ 0.00681 76 6 C 1S 1.99188 77 2S 0.70817 78 2PX 0.74983 79 2PY 0.73965 80 2PZ 0.56408 81 3S 0.52561 82 3PX 0.17239 83 3PY 0.22708 84 3PZ 0.42325 85 4XX 0.00094 86 4YY 0.01424 87 4ZZ -0.02445 88 4XY 0.00953 89 4XZ 0.00712 90 4YZ 0.00150 91 7 H 1S 0.53384 92 2S 0.34529 93 8 H 1S 0.53384 94 2S 0.34528 95 9 H 1S 0.53323 96 2S 0.34454 97 10 H 1S 0.53322 98 2S 0.34455 99 11 H 1S 0.52571 100 2S 0.32788 101 12 H 1S 0.52571 102 2S 0.32788 103 13 H 1S 0.52570 104 2S 0.32789 105 14 H 1S 0.52570 106 2S 0.32789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828394 0.418264 -0.030290 -0.032925 -0.022879 0.676797 2 C 0.418264 4.828369 0.676805 -0.022877 -0.032928 -0.030292 3 C -0.030290 0.676805 4.898896 0.372947 -0.028208 -0.030837 4 C -0.032925 -0.022877 0.372947 5.057003 0.338839 -0.028204 5 C -0.022879 -0.032928 -0.028208 0.338839 5.057004 0.372954 6 C 0.676797 -0.030292 -0.030837 -0.028204 0.372954 4.898892 7 H -0.049921 0.362344 -0.050663 0.006556 -0.000127 0.006529 8 H 0.362344 -0.049917 0.006529 -0.000127 0.006557 -0.050663 9 H -0.036462 0.005686 0.000071 0.004692 -0.056675 0.360689 10 H 0.005686 -0.036460 0.360687 -0.056678 0.004692 0.000072 11 H 0.001466 -0.001666 -0.034379 0.366096 -0.032467 0.001831 12 H 0.001466 -0.001666 -0.034377 0.366100 -0.032466 0.001832 13 H -0.001664 0.001466 0.001832 -0.032468 0.366094 -0.034380 14 H -0.001668 0.001467 0.001831 -0.032469 0.366095 -0.034385 7 8 9 10 11 12 1 C -0.049921 0.362344 -0.036462 0.005686 0.001466 0.001466 2 C 0.362344 -0.049917 0.005686 -0.036460 -0.001666 -0.001666 3 C -0.050663 0.006529 0.000071 0.360687 -0.034379 -0.034377 4 C 0.006556 -0.000127 0.004692 -0.056678 0.366096 0.366100 5 C -0.000127 0.006557 -0.056675 0.004692 -0.032467 -0.032466 6 C 0.006529 -0.050663 0.360689 0.000072 0.001831 0.001832 7 H 0.619397 -0.006462 -0.000159 -0.008052 -0.000173 -0.000173 8 H -0.006462 0.619391 -0.008052 -0.000159 0.000013 0.000013 9 H -0.000159 -0.008052 0.609813 0.000009 -0.000147 -0.000147 10 H -0.008052 -0.000159 0.000009 0.609820 -0.000774 -0.000775 11 H -0.000173 0.000013 -0.000147 -0.000774 0.601910 -0.039832 12 H -0.000173 0.000013 -0.000147 -0.000775 -0.039832 0.601906 13 H 0.000013 -0.000173 -0.000776 -0.000147 -0.013118 0.004827 14 H 0.000013 -0.000173 -0.000773 -0.000147 0.004828 -0.013119 13 14 1 C -0.001664 -0.001668 2 C 0.001466 0.001467 3 C 0.001832 0.001831 4 C -0.032468 -0.032469 5 C 0.366094 0.366095 6 C -0.034380 -0.034385 7 H 0.000013 0.000013 8 H -0.000173 -0.000173 9 H -0.000776 -0.000773 10 H -0.000147 -0.000147 11 H -0.013118 0.004828 12 H 0.004827 -0.013119 13 H 0.601913 -0.039825 14 H -0.039825 0.601916 Mulliken charges: 1 1 C -0.118608 2 C -0.118594 3 C -0.110845 4 C -0.306484 5 C -0.306485 6 C -0.110834 7 H 0.120877 8 H 0.120880 9 H 0.122230 10 H 0.122226 11 H 0.146411 12 H 0.146411 13 H 0.146405 14 H 0.146410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002272 2 C 0.002283 3 C 0.011381 4 C -0.013661 5 C -0.013670 6 C 0.011396 Electronic spatial extent (au): = 516.7199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5306 Y= -0.0003 Z= 0.0000 Tot= 0.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1451 YY= -34.7907 ZZ= -38.4755 XY= 0.0001 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6586 YY= 1.0131 ZZ= -2.6717 XY= 0.0001 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9024 YYY= -0.0010 ZZZ= 0.0002 XYY= 0.3495 XXY= 0.0023 XXZ= 0.0002 XZZ= 3.8365 YZZ= -0.0016 YYZ= -0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5448 YYYY= -304.9202 ZZZZ= -53.5350 XXXY= -0.0010 XXXZ= -0.0008 YYYX= 0.0061 YYYZ= 0.0010 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -106.9509 XXZZ= -64.0599 YYZZ= -66.4529 XXYZ= 0.0010 YYXZ= -0.0001 ZZXY= -0.0016 N-N= 2.177476669279D+02 E-N=-9.752943240550D+02 KE= 2.310810911211D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187247 15.881915 2 O -10.187055 15.888889 3 O -10.180201 15.879965 4 O -10.180198 15.878737 5 O -10.176705 15.877923 6 O -10.176376 15.886035 7 O -0.828412 1.428293 8 O -0.736997 1.476037 9 O -0.736147 1.565204 10 O -0.613470 1.443587 11 O -0.585526 1.398830 12 O -0.498554 0.936131 13 O -0.466453 1.320202 14 O -0.451908 0.876156 15 O -0.421380 1.387175 16 O -0.407350 1.220849 17 O -0.381458 1.213674 18 O -0.360627 1.026059 19 O -0.327384 1.385169 20 O -0.315448 1.357727 21 O -0.302541 1.012732 22 O -0.199687 1.199256 23 V -0.016638 1.254237 24 V 0.088173 0.899899 25 V 0.107411 1.480163 26 V 0.125526 0.914876 27 V 0.128206 0.890512 28 V 0.146007 0.986171 29 V 0.169556 1.300349 30 V 0.171699 1.308909 31 V 0.196193 1.184587 32 V 0.229864 1.068950 33 V 0.238317 1.428989 34 V 0.253876 1.395419 35 V 0.274604 1.697273 36 V 0.347586 1.441373 37 V 0.457819 2.140220 38 V 0.486467 1.512874 39 V 0.521406 1.898150 40 V 0.540626 1.794551 41 V 0.541419 1.939506 42 V 0.583698 2.164681 43 V 0.593570 2.013397 44 V 0.614894 2.086125 45 V 0.636773 2.068392 46 V 0.637491 1.878583 47 V 0.644268 2.388946 48 V 0.667691 2.177128 49 V 0.688123 2.490328 50 V 0.704057 1.991447 51 V 0.709726 2.293773 52 V 0.770165 2.538490 53 V 0.839312 2.520591 54 V 0.851904 2.694754 55 V 0.858502 2.683008 56 V 0.876880 2.665157 57 V 0.878671 2.621950 58 V 0.914176 2.502590 59 V 0.919153 2.516538 60 V 0.937133 2.547899 61 V 0.939848 1.919927 62 V 0.945400 2.676469 63 V 0.972646 2.594283 64 V 1.063670 2.233724 65 V 1.126941 2.235761 66 V 1.188505 2.324699 67 V 1.208772 2.238810 68 V 1.271082 2.392955 69 V 1.335413 2.381791 70 V 1.466797 2.616029 71 V 1.482023 2.517305 72 V 1.506993 2.648716 73 V 1.515734 2.703493 74 V 1.697894 2.900430 75 V 1.714826 3.056207 76 V 1.834625 2.950650 77 V 1.842798 3.107197 78 V 1.892940 3.092018 79 V 1.896949 3.231770 80 V 1.908140 3.324316 81 V 1.998753 3.211529 82 V 2.010035 3.496941 83 V 2.021877 3.520209 84 V 2.124047 3.601300 85 V 2.162000 3.394466 86 V 2.196241 3.486486 87 V 2.219586 3.582809 88 V 2.232043 3.423497 89 V 2.336077 3.578965 90 V 2.355704 3.693113 91 V 2.430961 3.806031 92 V 2.490631 3.872189 93 V 2.554412 4.228517 94 V 2.596769 3.862537 95 V 2.643382 4.218674 96 V 2.667575 4.658756 97 V 2.695978 4.173207 98 V 2.732256 4.444915 99 V 2.986942 4.851170 100 V 3.232861 5.026719 101 V 4.083986 10.157297 102 V 4.166636 10.205102 103 V 4.175109 10.206985 104 V 4.347417 10.161061 105 V 4.404137 10.283330 106 V 4.676579 10.527943 Total kinetic energy from orbitals= 2.310810911211D+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 0.001185087 -0.002593608 0.000000868 2 6 0.001144785 0.002581182 0.000001054 3 6 -0.004542585 0.005051685 0.000000932 4 6 0.010594372 0.005737068 -0.000000842 5 6 0.010615452 -0.005757493 0.000003719 6 6 -0.004583383 -0.005012933 -0.000002079 7 1 0.001851672 0.002998520 -0.000001572 8 1 0.001837043 -0.002997775 -0.000001142 9 1 -0.003632337 -0.000231511 0.000001371 10 1 -0.003640426 0.000218815 0.000001572 11 1 -0.002707105 0.000089475 0.006795909 12 1 -0.002707716 0.000088187 -0.006798144 13 1 -0.002707841 -0.000085708 0.006805413 14 1 -0.002707017 -0.000085904 -0.006807059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010615452 RMS 0.003979459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010932051 RMS 0.002911282 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 --- 0.00446 0.01281 0.01469 0.01681 0.02034 Eigenvalues --- 0.02042 0.02381 0.03479 0.03529 0.05373 Eigenvalues --- 0.05660 0.09919 0.09928 0.10066 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27820 0.31406 0.32207 Eigenvalues --- 0.32523 0.32523 0.32524 0.32525 0.34950 Eigenvalues --- 0.34953 0.35062 0.35064 0.35944 0.54244 Eigenvalues --- 0.55993 RFO step: Lambda=-2.48997771D-03 EMin= 4.45851573D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01999942 RMS(Int)= 0.00019010 Iteration 2 RMS(Cart)= 0.00018225 RMS(Int)= 0.00002918 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76276 0.00583 0.00000 0.01587 0.01587 2.77863 R2 2.53436 -0.00246 0.00000 -0.00428 -0.00427 2.53008 R3 2.05571 -0.00028 0.00000 -0.00080 -0.00080 2.05491 R4 2.53431 -0.00244 0.00000 -0.00424 -0.00424 2.53007 R5 2.05574 -0.00029 0.00000 -0.00083 -0.00083 2.05491 R6 2.83311 0.00684 0.00000 0.02089 0.02088 2.85400 R7 2.05756 0.00016 0.00000 0.00046 0.00046 2.05802 R8 2.91613 0.01093 0.00000 0.03826 0.03825 2.95438 R9 2.09894 -0.00676 0.00000 -0.02062 -0.02062 2.07832 R10 2.09895 -0.00676 0.00000 -0.02063 -0.02063 2.07832 R11 2.83309 0.00685 0.00000 0.02090 0.02090 2.85399 R12 2.09897 -0.00677 0.00000 -0.02065 -0.02065 2.07832 R13 2.09898 -0.00677 0.00000 -0.02065 -0.02065 2.07832 R14 2.05752 0.00018 0.00000 0.00050 0.00050 2.05802 A1 2.11129 0.00201 0.00000 0.00801 0.00801 2.11930 A2 2.04049 0.00260 0.00000 0.01817 0.01816 2.05865 A3 2.13141 -0.00461 0.00000 -0.02617 -0.02617 2.10524 A4 2.11132 0.00200 0.00000 0.00797 0.00798 2.11930 A5 2.04041 0.00261 0.00000 0.01823 0.01823 2.05864 A6 2.13145 -0.00461 0.00000 -0.02620 -0.02621 2.10525 A7 2.15301 -0.00106 0.00000 -0.00602 -0.00602 2.14700 A8 2.12686 -0.00322 0.00000 -0.02006 -0.02006 2.10680 A9 2.00331 0.00428 0.00000 0.02608 0.02608 2.02939 A10 2.01884 -0.00094 0.00000 -0.00195 -0.00196 2.01689 A11 1.89265 -0.00054 0.00000 -0.00518 -0.00522 1.88743 A12 1.89264 -0.00054 0.00000 -0.00518 -0.00522 1.88742 A13 1.90461 0.00181 0.00000 0.01631 0.01630 1.92091 A14 1.90460 0.00181 0.00000 0.01630 0.01629 1.92089 A15 1.84239 -0.00173 0.00000 -0.02272 -0.02285 1.81954 A16 2.01892 -0.00095 0.00000 -0.00202 -0.00203 2.01689 A17 1.90458 0.00182 0.00000 0.01633 0.01632 1.92090 A18 1.90458 0.00182 0.00000 0.01633 0.01632 1.92090 A19 1.89263 -0.00054 0.00000 -0.00515 -0.00519 1.88744 A20 1.89260 -0.00054 0.00000 -0.00515 -0.00518 1.88742 A21 1.84243 -0.00174 0.00000 -0.02276 -0.02289 1.81953 A22 2.15299 -0.00106 0.00000 -0.00599 -0.00599 2.14700 A23 2.12681 -0.00321 0.00000 -0.02002 -0.02002 2.10679 A24 2.00338 0.00427 0.00000 0.02601 0.02601 2.02940 D1 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D2 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D3 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D6 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D7 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D10 3.14153 0.00000 0.00000 0.00002 0.00002 3.14154 D11 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D12 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D13 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D14 2.14531 0.00129 0.00000 0.01594 0.01589 2.16120 D15 -2.14541 -0.00130 0.00000 -0.01605 -0.01601 -2.16142 D16 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D17 -0.99627 0.00129 0.00000 0.01596 0.01591 -0.98036 D18 0.99620 -0.00130 0.00000 -0.01603 -0.01599 0.98021 D19 0.00016 0.00000 0.00000 0.00004 0.00004 0.00020 D20 2.13920 0.00005 0.00000 0.00471 0.00470 2.14390 D21 -2.13885 -0.00005 0.00000 -0.00463 -0.00462 -2.14347 D22 -2.13889 -0.00005 0.00000 -0.00461 -0.00460 -2.14349 D23 0.00016 0.00000 0.00000 0.00005 0.00005 0.00021 D24 2.00529 -0.00009 0.00000 -0.00929 -0.00927 1.99602 D25 2.13918 0.00005 0.00000 0.00470 0.00469 2.14387 D26 -2.00496 0.00009 0.00000 0.00936 0.00934 -1.99561 D27 0.00017 0.00000 0.00000 0.00003 0.00003 0.00020 D28 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00017 D29 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D30 -2.14553 -0.00130 0.00000 -0.01600 -0.01596 -2.16149 D31 0.99607 -0.00129 0.00000 -0.01599 -0.01594 0.98013 D32 2.14518 0.00130 0.00000 0.01600 0.01595 2.16114 D33 -0.99640 0.00130 0.00000 0.01601 0.01597 -0.98043 Item Value Threshold Converged? Maximum Force 0.010932 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.062638 0.001800 NO RMS Displacement 0.019971 0.001200 NO Predicted change in Energy=-1.260517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751811 0.139522 -0.045858 2 6 0 -0.751237 1.609911 -0.045793 3 6 0 0.391488 2.307562 -0.045813 4 6 0 1.753711 1.655437 -0.045884 5 6 0 1.753100 0.092047 -0.045765 6 6 0 0.390377 -0.559018 -0.045866 7 1 0 -1.711600 2.119977 -0.045754 8 1 0 -1.712563 -0.369808 -0.045905 9 1 0 0.376334 -1.647984 -0.045921 10 1 0 0.378302 3.396541 -0.045809 11 1 0 2.313780 2.032385 -0.914095 12 1 0 2.313919 2.032499 0.822186 13 1 0 2.313057 -0.285463 -0.913803 14 1 0 2.312841 -0.285331 0.822474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470389 0.000000 3 C 2.451027 1.338858 0.000000 4 C 2.928419 2.505362 1.510271 0.000000 5 C 2.505361 2.928415 2.600480 1.563390 0.000000 6 C 1.338863 2.451027 2.866581 2.600478 1.510265 7 H 2.200772 1.087412 2.111438 3.496309 4.014555 8 H 1.087410 2.200780 3.405194 4.014557 3.496303 9 H 2.113739 3.447506 3.955576 3.579072 2.218827 10 H 3.447510 2.113742 1.089058 2.218827 3.579071 11 H 3.706024 3.213528 2.127167 1.099799 2.198470 12 H 3.706152 3.213588 2.127162 1.099797 2.198457 13 H 3.213621 3.706182 3.342098 2.198464 1.099798 14 H 3.213502 3.705996 3.341948 2.198465 1.099801 6 7 8 9 10 6 C 0.000000 7 H 3.405191 0.000000 8 H 2.111435 2.489785 0.000000 9 H 1.089057 4.307784 2.448923 0.000000 10 H 3.955577 2.448940 4.307795 5.044525 0.000000 11 H 3.341956 4.118904 4.768199 4.248828 2.522085 12 H 3.342078 4.118953 4.768356 4.248977 2.522031 13 H 2.127168 4.768388 4.118978 2.522019 4.248982 14 H 2.127154 4.768171 4.118871 2.522101 4.248828 11 12 13 14 11 H 0.000000 12 H 1.736281 0.000000 13 H 2.317849 2.895965 0.000000 14 H 2.896115 2.317830 1.736278 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 -1.281022 -0.735194 -0.000028 2 6 0 -1.281020 0.735195 0.000037 3 6 0 -0.138565 1.433291 0.000017 4 6 0 1.223911 0.781695 -0.000054 5 6 0 1.223908 -0.781695 0.000065 6 6 0 -0.138561 -1.433290 -0.000036 7 1 0 -2.241581 1.244887 0.000076 8 1 0 -2.241575 -1.244898 -0.000075 9 1 0 -0.152181 -2.522261 -0.000092 10 1 0 -0.152176 2.522264 0.000020 11 1 0 1.783833 1.158862 -0.868265 12 1 0 1.783972 1.158976 0.868015 13 1 0 1.784012 -1.158987 -0.867974 14 1 0 1.783796 -1.158855 0.868304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9869298 4.9658936 2.5649304 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 216.9974972667 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= 1.02D-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\jed15\3rd Year Computational\exercise2 - jed15 - cyclohexadiene 631 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000197 Ang= -0.02 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=17066918. 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) = -233.415832092 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000874152 0.002133983 0.000000343 2 6 -0.000883517 -0.002136044 -0.000000760 3 6 0.000601710 -0.000242930 -0.000000276 4 6 0.000810932 -0.000362752 0.000000539 5 6 0.000815581 0.000361674 0.000001175 6 6 0.000594135 0.000244618 -0.000001041 7 1 0.000137593 0.000496589 -0.000000005 8 1 0.000135819 -0.000495823 -0.000000153 9 1 -0.000571971 0.000276098 0.000000291 10 1 -0.000573249 -0.000276456 0.000000979 11 1 -0.000048976 -0.000806939 -0.000218459 12 1 -0.000047461 -0.000806660 0.000217447 13 1 -0.000048028 0.000807295 -0.000217712 14 1 -0.000048415 0.000807346 0.000217630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136044 RMS 0.000640370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236353 RMS 0.000499490 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= -1.18D-03 DEPred=-1.26D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4527D-01 Trust test= 9.37D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.01284 0.01449 0.01656 0.02016 Eigenvalues --- 0.02033 0.02364 0.03431 0.03488 0.05294 Eigenvalues --- 0.05673 0.09993 0.10118 0.10647 0.12560 Eigenvalues --- 0.14601 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22145 0.29344 0.30968 0.31419 Eigenvalues --- 0.32523 0.32524 0.32525 0.32580 0.34951 Eigenvalues --- 0.34962 0.35063 0.35067 0.37536 0.54302 Eigenvalues --- 0.56211 RFO step: Lambda=-7.96949174D-05 EMin= 4.44611243D-03 Quartic linear search produced a step of -0.04555. Iteration 1 RMS(Cart)= 0.00399312 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77863 -0.00190 -0.00072 -0.00386 -0.00458 2.77405 R2 2.53008 0.00050 0.00019 0.00045 0.00064 2.53073 R3 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 R4 2.53007 0.00050 0.00019 0.00046 0.00065 2.53073 R5 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 R6 2.85400 0.00053 -0.00095 0.00326 0.00231 2.85631 R7 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R8 2.95438 -0.00224 -0.00174 -0.00439 -0.00613 2.94825 R9 2.07832 -0.00013 0.00094 -0.00198 -0.00104 2.07728 R10 2.07832 -0.00013 0.00094 -0.00198 -0.00104 2.07728 R11 2.85399 0.00054 -0.00095 0.00327 0.00232 2.85631 R12 2.07832 -0.00013 0.00094 -0.00198 -0.00104 2.07727 R13 2.07832 -0.00013 0.00094 -0.00198 -0.00104 2.07728 R14 2.05802 -0.00027 -0.00002 -0.00069 -0.00072 2.05730 A1 2.11930 -0.00037 -0.00036 -0.00111 -0.00147 2.11782 A2 2.05865 0.00070 -0.00083 0.00535 0.00452 2.06317 A3 2.10524 -0.00033 0.00119 -0.00424 -0.00305 2.10219 A4 2.11930 -0.00037 -0.00036 -0.00112 -0.00148 2.11782 A5 2.05864 0.00070 -0.00083 0.00537 0.00454 2.06317 A6 2.10525 -0.00033 0.00119 -0.00425 -0.00306 2.10219 A7 2.14700 0.00061 0.00027 0.00240 0.00267 2.14967 A8 2.10680 -0.00090 0.00091 -0.00653 -0.00561 2.10119 A9 2.02939 0.00029 -0.00119 0.00413 0.00294 2.03233 A10 2.01689 -0.00023 0.00009 -0.00128 -0.00119 2.01570 A11 1.88743 0.00047 0.00024 0.00317 0.00340 1.89083 A12 1.88742 0.00047 0.00024 0.00318 0.00341 1.89084 A13 1.92091 -0.00049 -0.00074 -0.00386 -0.00460 1.91630 A14 1.92089 -0.00049 -0.00074 -0.00386 -0.00460 1.91629 A15 1.81954 0.00037 0.00104 0.00333 0.00436 1.82390 A16 2.01689 -0.00023 0.00009 -0.00129 -0.00120 2.01569 A17 1.92090 -0.00049 -0.00074 -0.00386 -0.00461 1.91629 A18 1.92090 -0.00049 -0.00074 -0.00386 -0.00460 1.91630 A19 1.88744 0.00047 0.00024 0.00317 0.00340 1.89084 A20 1.88742 0.00047 0.00024 0.00318 0.00341 1.89083 A21 1.81953 0.00037 0.00104 0.00334 0.00437 1.82390 A22 2.14700 0.00061 0.00027 0.00240 0.00267 2.14967 A23 2.10679 -0.00089 0.00091 -0.00652 -0.00561 2.10119 A24 2.02940 0.00029 -0.00118 0.00412 0.00293 2.03233 D1 0.00006 0.00000 0.00000 0.00001 0.00001 0.00008 D2 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D3 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 -3.14156 0.00000 0.00000 0.00000 0.00001 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D10 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D11 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D12 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 -0.00012 0.00000 0.00000 -0.00006 -0.00005 -0.00017 D14 2.16120 -0.00044 -0.00072 -0.00355 -0.00428 2.15692 D15 -2.16142 0.00044 0.00073 0.00342 0.00416 -2.15726 D16 3.14151 0.00000 0.00000 -0.00005 -0.00005 3.14146 D17 -0.98036 -0.00044 -0.00072 -0.00354 -0.00427 -0.98463 D18 0.98021 0.00044 0.00073 0.00343 0.00416 0.98437 D19 0.00020 0.00000 0.00000 0.00006 0.00006 0.00026 D20 2.14390 0.00006 -0.00021 0.00023 0.00001 2.14391 D21 -2.14347 -0.00006 0.00021 -0.00012 0.00009 -2.14338 D22 -2.14349 -0.00006 0.00021 -0.00011 0.00010 -2.14339 D23 0.00021 0.00000 0.00000 0.00006 0.00006 0.00027 D24 1.99602 -0.00011 0.00042 -0.00029 0.00014 1.99616 D25 2.14387 0.00006 -0.00021 0.00024 0.00003 2.14390 D26 -1.99561 0.00011 -0.00043 0.00041 -0.00001 -1.99563 D27 0.00020 0.00000 0.00000 0.00006 0.00006 0.00026 D28 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D29 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14144 D30 -2.16149 0.00044 0.00073 0.00346 0.00419 -2.15729 D31 0.98013 0.00044 0.00073 0.00348 0.00421 0.98434 D32 2.16114 -0.00044 -0.00073 -0.00351 -0.00425 2.15689 D33 -0.98043 -0.00044 -0.00073 -0.00350 -0.00423 -0.98466 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.012446 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-4.254621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753409 0.140734 -0.045876 2 6 0 -0.752839 1.608699 -0.045789 3 6 0 0.391211 2.304840 -0.045796 4 6 0 1.755314 1.653813 -0.045896 5 6 0 1.754707 0.093668 -0.045749 6 6 0 0.390100 -0.556297 -0.045876 7 1 0 -1.711008 2.123184 -0.045738 8 1 0 -1.711977 -0.373008 -0.045937 9 1 0 0.371566 -1.644816 -0.045929 10 1 0 0.373527 3.393373 -0.045765 11 1 0 2.315970 2.025799 -0.915171 12 1 0 2.316176 2.025946 0.823180 13 1 0 2.315307 -0.278908 -0.914805 14 1 0 2.315052 -0.278750 0.823542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467966 0.000000 3 C 2.448165 1.339202 0.000000 4 C 2.929693 2.508559 1.511494 0.000000 5 C 2.508558 2.929694 2.597769 1.560145 0.000000 6 C 1.339202 2.448166 2.861137 2.597767 1.511492 7 H 2.201614 1.087558 2.110053 3.497957 4.016232 8 H 1.087558 2.201615 3.405036 4.016231 3.497955 9 H 2.110392 3.442332 3.949705 3.577109 2.221577 10 H 3.442332 2.110394 1.088676 2.221577 3.577110 11 H 3.705433 3.216735 2.130346 1.099249 2.191812 12 H 3.705623 3.216840 2.130350 1.099247 2.191800 13 H 3.216855 3.705640 3.336626 2.191804 1.099246 14 H 3.216723 3.705422 3.336443 2.191809 1.099249 6 7 8 9 10 6 C 0.000000 7 H 3.405036 0.000000 8 H 2.110053 2.496192 0.000000 9 H 1.088677 4.305222 2.441034 0.000000 10 H 3.949704 2.441038 4.305224 5.038189 0.000000 11 H 3.336445 4.120916 4.768039 4.243784 2.529666 12 H 3.336616 4.121006 4.768267 4.243979 2.529586 13 H 2.130353 4.768284 4.121020 2.529581 4.243982 14 H 2.130343 4.768028 4.120903 2.529675 4.243784 11 12 13 14 11 H 0.000000 12 H 1.738351 0.000000 13 H 2.304707 2.886684 0.000000 14 H 2.886879 2.304697 1.738348 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 -1.282542 -0.734011 -0.000046 2 6 0 -1.282575 0.733954 0.000041 3 6 0 -0.138812 1.430566 0.000034 4 6 0 1.225559 0.780099 -0.000066 5 6 0 1.225594 -0.780045 0.000081 6 6 0 -0.138746 -1.430571 -0.000046 7 1 0 -2.240956 1.248045 0.000092 8 1 0 -2.240898 -1.248147 -0.000107 9 1 0 -0.156832 -2.519098 -0.000100 10 1 0 -0.156944 2.519091 0.000065 11 1 0 1.786061 1.152317 -0.869341 12 1 0 1.786268 1.152464 0.869010 13 1 0 1.786346 -1.152390 -0.868975 14 1 0 1.786091 -1.152233 0.869372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047405 4.9546360 2.5668051 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 217.0648318121 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= 1.02D-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\jed15\3rd Year Computational\exercise2 - jed15 - cyclohexadiene 631 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415876437 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000384028 0.000816469 0.000000360 2 6 -0.000385137 -0.000816320 -0.000000673 3 6 0.000737986 0.000108563 0.000000481 4 6 -0.000232557 0.000272981 0.000000031 5 6 -0.000231862 -0.000272386 0.000000405 6 6 0.000736846 -0.000110326 -0.000000375 7 1 0.000105249 0.000183407 0.000000075 8 1 0.000105071 -0.000183265 -0.000000190 9 1 -0.000090393 -0.000018205 -0.000000183 10 1 -0.000090582 0.000018768 0.000000621 11 1 -0.000068018 0.000033372 -0.000182273 12 1 -0.000066969 0.000033620 0.000180891 13 1 -0.000067352 -0.000033292 -0.000181445 14 1 -0.000068254 -0.000033385 0.000182275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816469 RMS 0.000278523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396794 RMS 0.000125081 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= -4.43D-05 DEPred=-4.25D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.8067D-01 7.0276D-02 Trust test= 1.04D+00 RLast= 2.34D-02 DXMaxT set to 3.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01651 0.02011 Eigenvalues --- 0.02035 0.02362 0.03448 0.03502 0.05320 Eigenvalues --- 0.05470 0.09958 0.10097 0.10743 0.12546 Eigenvalues --- 0.13141 0.16000 0.16000 0.16089 0.21932 Eigenvalues --- 0.22000 0.22295 0.29870 0.31415 0.32347 Eigenvalues --- 0.32523 0.32524 0.32525 0.34374 0.34951 Eigenvalues --- 0.35042 0.35063 0.35232 0.36298 0.54291 Eigenvalues --- 0.55827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20704254D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04373 -0.04373 Iteration 1 RMS(Cart)= 0.00075169 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77405 -0.00040 -0.00020 -0.00118 -0.00138 2.77268 R2 2.53073 0.00036 0.00003 0.00065 0.00067 2.53140 R3 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 R4 2.53073 0.00036 0.00003 0.00065 0.00067 2.53140 R5 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 R6 2.85631 -0.00038 0.00010 -0.00110 -0.00099 2.85532 R7 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R8 2.94825 0.00023 -0.00027 0.00094 0.00067 2.94892 R9 2.07728 0.00012 -0.00005 0.00030 0.00026 2.07753 R10 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R11 2.85631 -0.00038 0.00010 -0.00109 -0.00099 2.85531 R12 2.07727 0.00012 -0.00005 0.00030 0.00025 2.07753 R13 2.07728 0.00012 -0.00005 0.00030 0.00026 2.07753 R14 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 A1 2.11782 0.00000 -0.00006 0.00002 -0.00004 2.11778 A2 2.06317 0.00022 0.00020 0.00154 0.00173 2.06491 A3 2.10219 -0.00022 -0.00013 -0.00156 -0.00169 2.10050 A4 2.11782 0.00000 -0.00006 0.00002 -0.00004 2.11778 A5 2.06317 0.00022 0.00020 0.00154 0.00174 2.06491 A6 2.10219 -0.00022 -0.00013 -0.00156 -0.00169 2.10050 A7 2.14967 -0.00001 0.00012 0.00006 0.00018 2.14984 A8 2.10119 -0.00009 -0.00025 -0.00078 -0.00102 2.10017 A9 2.03233 0.00010 0.00013 0.00072 0.00085 2.03318 A10 2.01570 0.00001 -0.00005 -0.00008 -0.00013 2.01556 A11 1.89083 -0.00006 0.00015 -0.00080 -0.00065 1.89018 A12 1.89084 -0.00006 0.00015 -0.00079 -0.00064 1.89020 A13 1.91630 0.00002 -0.00020 0.00014 -0.00006 1.91625 A14 1.91629 0.00001 -0.00020 0.00014 -0.00006 1.91623 A15 1.82390 0.00008 0.00019 0.00153 0.00172 1.82562 A16 2.01569 0.00001 -0.00005 -0.00008 -0.00013 2.01556 A17 1.91629 0.00001 -0.00020 0.00014 -0.00006 1.91623 A18 1.91630 0.00002 -0.00020 0.00015 -0.00006 1.91624 A19 1.89084 -0.00006 0.00015 -0.00079 -0.00064 1.89020 A20 1.89083 -0.00006 0.00015 -0.00080 -0.00065 1.89018 A21 1.82390 0.00008 0.00019 0.00153 0.00172 1.82562 A22 2.14967 -0.00001 0.00012 0.00006 0.00017 2.14984 A23 2.10119 -0.00009 -0.00025 -0.00078 -0.00102 2.10017 A24 2.03233 0.00010 0.00013 0.00072 0.00085 2.03318 D1 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D2 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D3 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D4 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D5 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D6 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D7 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D10 3.14156 0.00000 0.00000 0.00000 0.00000 3.14155 D11 -3.14157 0.00000 0.00000 0.00001 0.00002 -3.14155 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00017 0.00000 0.00000 -0.00007 -0.00007 -0.00025 D14 2.15692 -0.00002 -0.00019 -0.00057 -0.00076 2.15617 D15 -2.15726 0.00002 0.00018 0.00042 0.00060 -2.15665 D16 3.14146 0.00000 0.00000 -0.00005 -0.00006 3.14140 D17 -0.98463 -0.00002 -0.00019 -0.00055 -0.00074 -0.98537 D18 0.98437 0.00002 0.00018 0.00044 0.00062 0.98499 D19 0.00026 0.00000 0.00000 0.00009 0.00009 0.00034 D20 2.14391 -0.00006 0.00000 -0.00091 -0.00091 2.14300 D21 -2.14338 0.00006 0.00000 0.00109 0.00109 -2.14229 D22 -2.14339 0.00006 0.00000 0.00109 0.00109 -2.14230 D23 0.00027 0.00000 0.00000 0.00009 0.00009 0.00036 D24 1.99616 0.00011 0.00001 0.00209 0.00209 1.99825 D25 2.14390 -0.00006 0.00000 -0.00091 -0.00091 2.14300 D26 -1.99563 -0.00011 0.00000 -0.00191 -0.00191 -1.99754 D27 0.00026 0.00000 0.00000 0.00009 0.00009 0.00036 D28 -0.00020 0.00000 0.00000 -0.00005 -0.00006 -0.00025 D29 3.14144 0.00000 0.00000 -0.00004 -0.00004 3.14139 D30 -2.15729 0.00002 0.00018 0.00045 0.00063 -2.15667 D31 0.98434 0.00002 0.00018 0.00046 0.00064 0.98498 D32 2.15689 -0.00002 -0.00019 -0.00055 -0.00073 2.15616 D33 -0.98466 -0.00002 -0.00019 -0.00054 -0.00072 -0.98538 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-2.548024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753232 0.141097 -0.045898 2 6 0 -0.752662 1.608335 -0.045774 3 6 0 0.391723 2.304611 -0.045772 4 6 0 1.755437 1.653990 -0.045917 5 6 0 1.754831 0.093491 -0.045726 6 6 0 0.390611 -0.556069 -0.045893 7 1 0 -1.709934 2.124482 -0.045704 8 1 0 -1.710905 -0.374306 -0.045981 9 1 0 0.371014 -1.644580 -0.045959 10 1 0 0.372973 3.393137 -0.045715 11 1 0 2.315260 2.025938 -0.915916 12 1 0 2.315556 2.026134 0.823804 13 1 0 2.314676 -0.279091 -0.915436 14 1 0 2.314348 -0.278891 0.824284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467238 0.000000 3 C 2.447798 1.339559 0.000000 4 C 2.929551 2.508515 1.510968 0.000000 5 C 2.508515 2.929551 2.597521 1.560499 0.000000 6 C 1.339559 2.447799 2.860681 2.597520 1.510968 7 H 2.202066 1.087556 2.109363 3.497165 4.016158 8 H 1.087556 2.202066 3.405531 4.016157 3.497165 9 H 2.110112 3.441526 3.949246 3.577316 2.221675 10 H 3.441526 2.110112 1.088687 2.221675 3.577317 11 H 3.704754 3.216160 2.129507 1.099384 2.192183 12 H 3.705024 3.216315 2.129517 1.099381 2.192169 13 H 3.216320 3.705030 3.336102 2.192171 1.099381 14 H 3.216155 3.704750 3.335861 2.192181 1.099384 6 7 8 9 10 6 C 0.000000 7 H 3.405532 0.000000 8 H 2.109363 2.498788 0.000000 9 H 1.088687 4.305365 2.438849 0.000000 10 H 3.949245 2.438850 4.305365 5.037717 0.000000 11 H 3.335862 4.119365 4.767386 4.243775 2.529616 12 H 3.336099 4.119501 4.767707 4.244040 2.529503 13 H 2.129518 4.767713 4.119506 2.529501 4.244041 14 H 2.129506 4.767381 4.119360 2.529620 4.243774 11 12 13 14 11 H 0.000000 12 H 1.739721 0.000000 13 H 2.305029 2.887736 0.000000 14 H 2.887999 2.305025 1.739720 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 -1.282561 -0.733628 -0.000069 2 6 0 -1.282572 0.733609 0.000055 3 6 0 -0.138462 1.430339 0.000057 4 6 0 1.225509 0.780259 -0.000087 5 6 0 1.225521 -0.780241 0.000103 6 6 0 -0.138441 -1.430341 -0.000063 7 1 0 -2.240049 1.249377 0.000125 8 1 0 -2.240030 -1.249410 -0.000151 9 1 0 -0.157607 -2.518860 -0.000129 10 1 0 -0.157644 2.518857 0.000115 11 1 0 1.785184 1.152429 -0.870086 12 1 0 1.785480 1.152625 0.869634 13 1 0 1.785514 -1.152600 -0.869606 14 1 0 1.785185 -1.152401 0.870114 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053055 4.9556141 2.5673416 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 217.0782780013 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= 1.02D-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\jed15\3rd Year Computational\exercise2 - jed15 - cyclohexadiene 631 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.415879302 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000095715 0.000171007 0.000000647 2 6 -0.000095465 -0.000170800 -0.000000793 3 6 0.000136340 -0.000003426 0.000000634 4 6 -0.000109057 0.000133839 -0.000000111 5 6 -0.000109016 -0.000133600 0.000000296 6 6 0.000136410 0.000002914 -0.000000642 7 1 0.000021423 0.000033552 0.000000197 8 1 0.000021461 -0.000033582 -0.000000208 9 1 -0.000002012 -0.000012130 -0.000000456 10 1 -0.000002037 0.000012276 0.000000624 11 1 0.000023845 0.000011468 -0.000004810 12 1 0.000025063 0.000011614 0.000003149 13 1 0.000024946 -0.000011565 -0.000003275 14 1 0.000023813 -0.000011568 0.000004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171007 RMS 0.000065450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114519 RMS 0.000028500 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 1 2 3 4 DE= -2.87D-06 DEPred=-2.55D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-03 DXNew= 5.8067D-01 1.9971D-02 Trust test= 1.12D+00 RLast= 6.66D-03 DXMaxT set to 3.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01445 0.01650 0.02009 Eigenvalues --- 0.02036 0.02360 0.03452 0.03506 0.05321 Eigenvalues --- 0.05951 0.09954 0.10093 0.10350 0.12398 Eigenvalues --- 0.12542 0.16000 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22315 0.29908 0.31415 0.32066 Eigenvalues --- 0.32386 0.32523 0.32524 0.32525 0.34920 Eigenvalues --- 0.34951 0.35059 0.35063 0.36377 0.54192 Eigenvalues --- 0.54290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.12745280D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14533 -0.14937 0.00404 Iteration 1 RMS(Cart)= 0.00014346 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 -0.00018 -0.00016 -0.00035 2.77233 R2 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R4 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R6 2.85532 -0.00007 -0.00015 -0.00010 -0.00026 2.85506 R7 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R8 2.94892 0.00011 0.00012 0.00029 0.00041 2.94933 R9 2.07753 0.00002 0.00004 0.00002 0.00006 2.07759 R10 2.07753 0.00002 0.00004 0.00002 0.00006 2.07759 R11 2.85531 -0.00007 -0.00015 -0.00010 -0.00026 2.85506 R12 2.07753 0.00002 0.00004 0.00002 0.00006 2.07759 R13 2.07753 0.00002 0.00004 0.00002 0.00006 2.07759 R14 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 A1 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A2 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A3 2.10050 -0.00004 -0.00023 -0.00015 -0.00038 2.10011 A4 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A5 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A6 2.10050 -0.00004 -0.00023 -0.00015 -0.00038 2.10011 A7 2.14984 0.00001 0.00001 0.00008 0.00010 2.14994 A8 2.10017 -0.00001 -0.00013 -0.00002 -0.00014 2.10002 A9 2.03318 -0.00001 0.00011 -0.00006 0.00005 2.03322 A10 2.01556 -0.00001 -0.00001 -0.00006 -0.00008 2.01549 A11 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A12 1.89020 0.00001 -0.00011 0.00023 0.00012 1.89032 A13 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A14 1.91623 0.00000 0.00001 -0.00003 -0.00002 1.91621 A15 1.82562 -0.00001 0.00023 -0.00035 -0.00012 1.82551 A16 2.01556 -0.00001 -0.00001 -0.00006 -0.00008 2.01549 A17 1.91623 0.00000 0.00001 -0.00003 -0.00002 1.91621 A18 1.91624 0.00000 0.00001 -0.00003 -0.00001 1.91623 A19 1.89020 0.00001 -0.00011 0.00022 0.00012 1.89032 A20 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A21 1.82562 -0.00001 0.00023 -0.00035 -0.00012 1.82551 A22 2.14984 0.00001 0.00001 0.00008 0.00010 2.14994 A23 2.10017 -0.00001 -0.00013 -0.00002 -0.00014 2.10002 A24 2.03318 -0.00001 0.00011 -0.00006 0.00005 2.03322 D1 0.00011 0.00000 0.00000 0.00004 0.00004 0.00015 D2 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14147 D3 -3.14150 0.00000 0.00000 0.00003 0.00003 -3.14147 D4 0.00007 0.00000 0.00000 0.00002 0.00003 0.00009 D5 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D6 3.14156 0.00000 0.00000 -0.00001 -0.00002 3.14155 D7 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14153 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D9 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D10 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14155 D11 -3.14155 0.00000 0.00000 0.00001 0.00002 -3.14154 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 -0.00025 0.00000 -0.00001 -0.00009 -0.00010 -0.00034 D14 2.15617 0.00000 -0.00009 0.00001 -0.00009 2.15608 D15 -2.15665 0.00000 0.00007 -0.00018 -0.00011 -2.15676 D16 3.14140 0.00000 -0.00001 -0.00007 -0.00008 3.14132 D17 -0.98537 0.00000 -0.00009 0.00002 -0.00007 -0.98544 D18 0.98499 0.00000 0.00007 -0.00016 -0.00009 0.98491 D19 0.00034 0.00000 0.00001 0.00012 0.00013 0.00047 D20 2.14300 0.00001 -0.00013 0.00034 0.00021 2.14321 D21 -2.14229 0.00000 0.00016 -0.00011 0.00005 -2.14224 D22 -2.14230 0.00000 0.00016 -0.00011 0.00005 -2.14224 D23 0.00036 0.00000 0.00001 0.00012 0.00013 0.00049 D24 1.99825 -0.00001 0.00030 -0.00033 -0.00003 1.99822 D25 2.14300 0.00001 -0.00013 0.00035 0.00021 2.14321 D26 -1.99754 0.00001 -0.00028 0.00057 0.00030 -1.99724 D27 0.00036 0.00000 0.00001 0.00012 0.00013 0.00049 D28 -0.00025 0.00000 -0.00001 -0.00008 -0.00009 -0.00035 D29 3.14139 0.00000 -0.00001 -0.00006 -0.00007 3.14132 D30 -2.15667 0.00000 0.00007 -0.00017 -0.00010 -2.15677 D31 0.98498 0.00000 0.00008 -0.00016 -0.00008 0.98490 D32 2.15616 0.00000 -0.00009 0.00001 -0.00008 2.15608 D33 -0.98538 0.00000 -0.00009 0.00003 -0.00006 -0.98544 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.197569D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5605 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0994 -DE/DX = 0.0 ! ! R11 R(5,6) 1.511 -DE/DX = -0.0001 ! ! R12 R(5,13) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0994 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.3106 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.3496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3398 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.3106 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.3496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3307 -DE/DX = 0.0 ! ! A9 A(4,3,10) 116.4924 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4833 -DE/DX = 0.0 ! ! A11 A(3,4,11) 108.2994 -DE/DX = 0.0 ! ! A12 A(3,4,12) 108.3003 -DE/DX = 0.0 ! ! A13 A(5,4,11) 109.7928 -DE/DX = 0.0 ! ! A14 A(5,4,12) 109.7919 -DE/DX = 0.0 ! ! A15 A(11,4,12) 104.6005 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4833 -DE/DX = 0.0 ! ! A17 A(4,5,13) 109.792 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.7926 -DE/DX = 0.0 ! ! A19 A(6,5,13) 108.3004 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.2993 -DE/DX = 0.0 ! ! A21 A(13,5,14) 104.6005 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,9) 120.3306 -DE/DX = 0.0 ! ! A24 A(5,6,9) 116.4925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0061 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.9952 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9948 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0016 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 179.9983 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9975 -DE/DX = 0.0 ! ! D8 D(8,1,6,9) -0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9978 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D12 D(7,2,3,10) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0141 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 123.5394 -DE/DX = 0.0 ! ! D15 D(2,3,4,12) -123.5671 -DE/DX = 0.0 ! ! D16 D(10,3,4,5) 179.989 -DE/DX = 0.0 ! ! D17 D(10,3,4,11) -56.4576 -DE/DX = 0.0 ! ! D18 D(10,3,4,12) 56.436 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0197 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 122.7848 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -122.7444 -DE/DX = 0.0 ! ! D22 D(11,4,5,6) -122.7446 -DE/DX = 0.0 ! ! D23 D(11,4,5,13) 0.0205 -DE/DX = 0.0 ! ! D24 D(11,4,5,14) 114.4913 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 122.7846 -DE/DX = 0.0 ! ! D26 D(12,4,5,13) -114.4504 -DE/DX = 0.0 ! ! D27 D(12,4,5,14) 0.0205 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0146 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 179.9885 -DE/DX = 0.0 ! ! D30 D(13,5,6,1) -123.5678 -DE/DX = 0.0 ! ! D31 D(13,5,6,9) 56.4353 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 123.5386 -DE/DX = 0.0 ! ! D33 D(14,5,6,9) -56.4583 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753232 0.141097 -0.045898 2 6 0 -0.752662 1.608335 -0.045774 3 6 0 0.391723 2.304611 -0.045772 4 6 0 1.755437 1.653990 -0.045917 5 6 0 1.754831 0.093491 -0.045726 6 6 0 0.390611 -0.556069 -0.045893 7 1 0 -1.709934 2.124482 -0.045704 8 1 0 -1.710905 -0.374306 -0.045981 9 1 0 0.371014 -1.644580 -0.045959 10 1 0 0.372973 3.393137 -0.045715 11 1 0 2.315260 2.025938 -0.915916 12 1 0 2.315556 2.026134 0.823804 13 1 0 2.314676 -0.279091 -0.915436 14 1 0 2.314348 -0.278891 0.824284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467238 0.000000 3 C 2.447798 1.339559 0.000000 4 C 2.929551 2.508515 1.510968 0.000000 5 C 2.508515 2.929551 2.597521 1.560499 0.000000 6 C 1.339559 2.447799 2.860681 2.597520 1.510968 7 H 2.202066 1.087556 2.109363 3.497165 4.016158 8 H 1.087556 2.202066 3.405531 4.016157 3.497165 9 H 2.110112 3.441526 3.949246 3.577316 2.221675 10 H 3.441526 2.110112 1.088687 2.221675 3.577317 11 H 3.704754 3.216160 2.129507 1.099384 2.192183 12 H 3.705024 3.216315 2.129517 1.099381 2.192169 13 H 3.216320 3.705030 3.336102 2.192171 1.099381 14 H 3.216155 3.704750 3.335861 2.192181 1.099384 6 7 8 9 10 6 C 0.000000 7 H 3.405532 0.000000 8 H 2.109363 2.498788 0.000000 9 H 1.088687 4.305365 2.438849 0.000000 10 H 3.949245 2.438850 4.305365 5.037717 0.000000 11 H 3.335862 4.119365 4.767386 4.243775 2.529616 12 H 3.336099 4.119501 4.767707 4.244040 2.529503 13 H 2.129518 4.767713 4.119506 2.529501 4.244041 14 H 2.129506 4.767381 4.119360 2.529620 4.243774 11 12 13 14 11 H 0.000000 12 H 1.739721 0.000000 13 H 2.305029 2.887736 0.000000 14 H 2.887999 2.305025 1.739720 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 -1.282561 -0.733628 -0.000069 2 6 0 -1.282572 0.733609 0.000055 3 6 0 -0.138462 1.430339 0.000057 4 6 0 1.225509 0.780259 -0.000087 5 6 0 1.225521 -0.780241 0.000103 6 6 0 -0.138441 -1.430341 -0.000063 7 1 0 -2.240049 1.249377 0.000125 8 1 0 -2.240030 -1.249410 -0.000151 9 1 0 -0.157607 -2.518860 -0.000129 10 1 0 -0.157644 2.518857 0.000115 11 1 0 1.785184 1.152429 -0.870086 12 1 0 1.785480 1.152625 0.869634 13 1 0 1.785514 -1.152600 -0.869606 14 1 0 1.785185 -1.152401 0.870114 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053055 4.9556141 2.5673416 ********************************************************************** 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07853 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.00023 -0.00062 -0.07075 0.07711 0.69766 2 2S -0.00011 -0.00025 -0.00299 0.00335 0.03464 3 2PX -0.00011 0.00002 0.00024 -0.00026 0.00008 4 2PY -0.00001 -0.00004 -0.00017 0.00005 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 0.00443 -0.00616 0.00249 -0.00808 7 3PX 0.00009 0.00221 -0.00359 0.00149 -0.00119 8 3PY -0.00035 0.00207 -0.00052 -0.00028 0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00004 0.00085 -0.00090 -0.00658 11 4YY 0.00002 -0.00002 0.00087 -0.00092 -0.00686 12 4ZZ -0.00009 -0.00006 0.00083 -0.00089 -0.00683 13 4XY -0.00004 0.00001 -0.00001 0.00006 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00023 0.00062 0.07127 0.07662 0.69768 17 2S -0.00011 0.00025 0.00301 0.00333 0.03464 18 2PX -0.00011 -0.00002 -0.00024 -0.00026 0.00008 19 2PY 0.00001 -0.00004 -0.00017 -0.00005 0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00035 -0.00443 0.00618 0.00245 -0.00808 22 3PX 0.00009 -0.00221 0.00360 0.00147 -0.00119 23 3PY 0.00035 0.00207 -0.00051 0.00029 -0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 0.00004 -0.00085 -0.00090 -0.00658 26 4YY 0.00002 0.00002 -0.00088 -0.00092 -0.00687 27 4ZZ -0.00009 0.00006 -0.00084 -0.00088 -0.00683 28 4XY 0.00004 0.00001 -0.00001 -0.00006 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01203 0.01236 0.70068 0.69526 -0.07723 32 2S 0.00038 0.00023 0.03508 0.03451 -0.00432 33 2PX -0.00015 -0.00007 0.00014 0.00008 0.00021 34 2PY 0.00016 0.00005 -0.00014 -0.00005 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 0.00695 -0.01358 -0.00994 0.00465 37 3PX 0.00183 0.00188 -0.00004 -0.00008 -0.00116 38 3PY -0.00117 -0.00346 0.00342 0.00118 -0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 -0.00040 -0.00647 -0.00642 0.00053 41 4YY -0.00021 -0.00025 -0.00653 -0.00653 0.00060 42 4ZZ -0.00028 -0.00029 -0.00664 -0.00673 0.00061 43 4XY 0.00010 0.00009 0.00010 0.00012 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70198 0.70224 -0.01265 -0.01212 0.00108 47 2S 0.03519 0.03601 -0.00098 -0.00076 0.00000 48 2PX -0.00001 0.00000 0.00015 0.00020 0.00004 49 2PY 0.00007 -0.00004 -0.00007 0.00001 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01052 -0.02091 0.00560 0.00234 -0.00041 52 3PX 0.00068 0.00215 -0.00262 -0.00129 0.00025 53 3PY -0.00126 0.00261 -0.00082 0.00020 0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00646 -0.00622 -0.00015 -0.00014 0.00003 56 4YY -0.00669 -0.00601 -0.00006 -0.00005 0.00001 57 4ZZ -0.00634 -0.00604 0.00002 0.00002 -0.00005 58 4XY 0.00003 -0.00004 0.00017 0.00015 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.70199 -0.70224 0.01256 -0.01221 0.00108 62 2S 0.03519 -0.03601 0.00097 -0.00077 0.00000 63 2PX -0.00001 0.00000 -0.00014 0.00020 0.00004 64 2PY -0.00007 -0.00004 -0.00007 -0.00001 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01052 0.02091 -0.00559 0.00238 -0.00041 67 3PX 0.00068 -0.00215 0.00261 -0.00131 0.00025 68 3PY 0.00126 0.00261 -0.00082 -0.00020 -0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00646 0.00622 0.00015 -0.00014 0.00003 71 4YY -0.00669 0.00601 0.00006 -0.00005 0.00001 72 4ZZ -0.00634 0.00604 -0.00002 0.00002 -0.00005 73 4XY -0.00003 -0.00004 0.00017 -0.00015 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01203 -0.01236 -0.69594 0.70000 -0.07723 77 2S 0.00038 -0.00023 -0.03485 0.03475 -0.00432 78 2PX -0.00015 0.00007 -0.00014 0.00008 0.00021 79 2PY -0.00016 0.00005 -0.00014 0.00005 -0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00283 -0.00695 0.01351 -0.01004 0.00465 82 3PX 0.00183 -0.00188 0.00004 -0.00008 -0.00116 83 3PY 0.00117 -0.00346 0.00341 -0.00120 0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 0.00040 0.00643 -0.00646 0.00053 86 4YY -0.00021 0.00025 0.00648 -0.00657 0.00060 87 4ZZ -0.00028 0.00029 0.00660 -0.00678 0.00061 88 4XY -0.00010 0.00009 0.00010 -0.00012 0.00001 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 -0.00003 -0.00010 0.00004 -0.00004 -0.00031 92 2S 0.00008 -0.00068 0.00078 0.00041 0.00120 93 8 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 94 2S 0.00008 0.00068 -0.00078 0.00042 0.00120 95 9 H 1S -0.00005 -0.00002 0.00033 -0.00026 0.00002 96 2S 0.00038 -0.00065 -0.00064 0.00124 0.00016 97 10 H 1S -0.00005 0.00002 -0.00033 -0.00026 0.00002 98 2S 0.00038 0.00065 0.00065 0.00123 0.00016 99 11 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 100 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 101 12 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 102 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 103 13 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 -0.00042 0.00024 -0.00003 105 14 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 106 2S 0.00194 -0.00205 -0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S 0.69857 -0.09603 0.07121 0.10430 -0.08068 2 2S 0.03533 0.18331 -0.14148 -0.20371 0.16364 3 2PX 0.00018 0.05290 -0.06219 -0.00034 0.01409 4 2PY 0.00030 0.01967 0.08321 -0.03724 -0.10049 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.01847 0.12105 -0.09039 -0.14604 0.12213 7 3PX -0.00453 0.00455 0.01092 0.00975 -0.02517 8 3PY -0.00335 0.00350 0.02151 -0.00713 -0.02957 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00628 0.00270 -0.00638 0.00123 0.00359 11 4YY -0.00609 0.00326 0.00684 -0.00546 -0.00708 12 4ZZ -0.00653 -0.01062 0.00649 0.01063 -0.00673 13 4XY -0.00016 -0.00051 0.00488 -0.00103 0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.69854 -0.09603 -0.07121 0.10430 0.08068 17 2S -0.03533 0.18331 0.14148 -0.20370 -0.16364 18 2PX -0.00018 0.05290 0.06219 -0.00034 -0.01409 19 2PY 0.00030 -0.01967 0.08321 0.03724 -0.10049 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S 0.01847 0.12105 0.09040 -0.14604 -0.12213 22 3PX 0.00453 0.00455 -0.01092 0.00975 0.02517 23 3PY -0.00335 -0.00350 0.02151 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0.25065 0.14501 0.00001 76 6 C 1S -0.00009 0.05129 0.00000 0.00001 -0.02324 77 2S -0.00138 0.81681 -0.00006 0.00023 -0.26625 78 2PX -0.00002 0.00039 -0.00005 -0.00004 0.03520 79 2PY -0.00038 0.19948 0.00000 0.00008 0.00029 80 2PZ 0.03321 0.00012 0.00753 -0.05941 0.00003 81 3S 0.00445 -2.92702 0.00031 -0.00016 2.09596 82 3PX 0.00016 -0.20172 -0.00010 0.00011 0.40278 83 3PY 0.00325 -2.05563 0.00023 -0.00043 0.95280 84 3PZ 0.08043 0.00007 0.41222 -0.11066 0.00014 85 4XX 0.00068 -0.39783 0.00005 -0.00033 -0.02231 86 4YY -0.00009 0.04170 -0.00008 0.00027 0.23748 87 4ZZ -0.00070 0.38207 0.00005 0.00013 -0.13817 88 4XY -0.00044 0.17163 0.00000 0.00029 0.37535 89 4XZ 0.12866 -0.00009 -0.05812 0.64395 -0.00036 90 4YZ 0.32849 0.00070 0.43079 -0.23351 0.00021 91 7 H 1S 0.00027 -0.15031 0.00000 0.00009 0.21381 92 2S 0.00024 -0.21460 -0.00006 -0.00006 0.04824 93 8 H 1S -0.00028 0.15031 0.00000 -0.00009 -0.21381 94 2S -0.00024 0.21460 -0.00007 0.00006 -0.04824 95 9 H 1S 0.00023 -0.15054 0.00005 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0.00000 0.00000 0.07171 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13626 85 4XX -0.00130 -0.00307 0.00000 0.00000 0.00000 86 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01138 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00028 0.00024 0.00000 93 8 H 1S 0.00000 -0.00024 -0.00079 -0.00001 0.00000 94 2S 0.00028 -0.00362 -0.01184 -0.00005 0.00000 95 9 H 1S -0.00198 0.03144 0.00001 0.09815 0.00000 96 2S -0.00124 0.01314 0.00008 0.06448 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00007 0.00011 0.00013 0.00005 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00007 0.00011 0.00013 0.00005 103 13 H 1S 0.00000 -0.00017 -0.00047 -0.00001 -0.00006 104 2S 0.00017 -0.00270 -0.00578 -0.00013 -0.00171 105 14 H 1S 0.00000 -0.00017 -0.00047 -0.00001 -0.00006 106 2S 0.00017 -0.00270 -0.00578 -0.00013 -0.00171 81 82 83 84 85 81 3S 0.22777 82 3PX 0.00000 0.04861 83 3PY 0.00000 0.00000 0.04579 84 3PZ 0.00000 0.00000 0.00000 0.17321 85 4XX -0.00283 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00308 0.00000 0.00000 0.00000 -0.00036 87 4ZZ -0.00738 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 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 0.00011 0.00017 0.00008 0.00000 0.00000 92 2S 0.00180 0.00201 0.00146 0.00000 0.00000 93 8 H 1S -0.00434 -0.00199 -0.00021 0.00000 0.00017 94 2S -0.01637 -0.01208 -0.00062 0.00000 0.00105 95 9 H 1S 0.03819 -0.00007 0.04518 0.00000 -0.00130 96 2S 0.02306 0.00000 0.04144 0.00000 -0.00361 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00015 0.00000 -0.00009 0.00000 0.00000 99 11 H 1S 0.00001 0.00011 -0.00008 0.00004 0.00000 100 2S 0.00006 0.00091 -0.00032 0.00048 0.00001 101 12 H 1S 0.00001 0.00011 -0.00008 0.00004 0.00000 102 2S 0.00006 0.00091 -0.00032 0.00048 0.00001 103 13 H 1S -0.00154 -0.00259 0.00027 -0.00148 0.00007 104 2S -0.00473 -0.00740 0.00045 -0.00653 0.00032 105 14 H 1S -0.00153 -0.00259 0.00027 -0.00148 0.00007 106 2S -0.00472 -0.00740 0.00045 -0.00654 0.00032 86 87 88 89 90 86 4YY 0.00191 87 4ZZ -0.00004 0.00092 88 4XY 0.00000 0.00000 0.00093 89 4XZ 0.00000 0.00000 0.00000 0.00083 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 94 2S -0.00045 0.00012 -0.00006 0.00000 0.00000 95 9 H 1S 0.00774 -0.00074 0.00000 0.00000 0.00000 96 2S 0.00686 -0.00085 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 104 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 106 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 91 92 93 94 95 91 7 H 1S 0.21770 92 2S 0.11683 0.16859 93 8 H 1S -0.00001 -0.00077 0.21770 94 2S -0.00077 -0.00436 0.11683 0.16859 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00111 0.21690 96 2S 0.00000 -0.00015 -0.00126 -0.00643 0.11498 97 10 H 1S -0.00002 -0.00111 0.00000 0.00000 0.00000 98 2S -0.00126 -0.00643 0.00000 -0.00015 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 96 97 98 99 100 96 2S 0.16176 97 10 H 1S 0.00000 0.21690 98 2S 0.00001 0.11498 0.16176 99 11 H 1S 0.00000 -0.00001 -0.00016 0.21501 100 2S -0.00012 -0.00025 -0.00010 0.11336 0.15593 101 12 H 1S 0.00000 -0.00001 -0.00016 -0.00048 -0.00814 102 2S -0.00012 -0.00025 -0.00011 -0.00814 -0.02553 103 13 H 1S -0.00016 0.00000 0.00000 -0.00005 -0.00184 104 2S -0.00011 0.00000 -0.00012 -0.00184 -0.00805 105 14 H 1S -0.00016 0.00000 0.00000 0.00000 0.00041 106 2S -0.00010 0.00000 -0.00012 0.00041 0.00377 101 102 103 104 105 101 12 H 1S 0.21501 102 2S 0.11336 0.15593 103 13 H 1S 0.00000 0.00041 0.21501 104 2S 0.00041 0.00376 0.11336 0.15593 105 14 H 1S -0.00005 -0.00184 -0.00048 -0.00814 0.21501 106 2S -0.00184 -0.00805 -0.00814 -0.02553 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70808 3 2PX 0.76219 4 2PY 0.73487 5 2PZ 0.57587 6 3S 0.50150 7 3PX 0.20033 8 3PY 0.19620 9 3PZ 0.43843 10 4XX 0.01044 11 4YY 0.00237 12 4ZZ -0.02428 13 4XY 0.01244 14 4XZ 0.00333 15 4YZ 0.00527 16 2 C 1S 1.99185 17 2S 0.70808 18 2PX 0.76219 19 2PY 0.73487 20 2PZ 0.57587 21 3S 0.50150 22 3PX 0.20033 23 3PY 0.19620 24 3PZ 0.43843 25 4XX 0.01044 26 4YY 0.00237 27 4ZZ -0.02428 28 4XY 0.01244 29 4XZ 0.00333 30 4YZ 0.00527 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73912 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99212 47 2S 0.67981 48 2PX 0.70611 49 2PY 0.68441 50 2PZ 0.71783 51 3S 0.59444 52 3PX 0.30700 53 3PY 0.26746 54 3PZ 0.33344 55 4XX -0.00144 56 4YY -0.00185 57 4ZZ 0.00441 58 4XY 0.00823 59 4XZ 0.01058 60 4YZ 0.00688 61 5 C 1S 1.99212 62 2S 0.67981 63 2PX 0.70612 64 2PY 0.68441 65 2PZ 0.71783 66 3S 0.59444 67 3PX 0.30700 68 3PY 0.26746 69 3PZ 0.33344 70 4XX -0.00144 71 4YY -0.00185 72 4ZZ 0.00441 73 4XY 0.00823 74 4XZ 0.01058 75 4YZ 0.00688 76 6 C 1S 1.99188 77 2S 0.70784 78 2PX 0.74703 79 2PY 0.73911 80 2PZ 0.56361 81 3S 0.52741 82 3PX 0.17487 83 3PY 0.22759 84 3PZ 0.42454 85 4XX 0.00093 86 4YY 0.01433 87 4ZZ -0.02442 88 4XY 0.00942 89 4XZ 0.00710 90 4YZ 0.00148 91 7 H 1S 0.53395 92 2S 0.34555 93 8 H 1S 0.53395 94 2S 0.34555 95 9 H 1S 0.53301 96 2S 0.34461 97 10 H 1S 0.53301 98 2S 0.34461 99 11 H 1S 0.52890 100 2S 0.32201 101 12 H 1S 0.52890 102 2S 0.32201 103 13 H 1S 0.52890 104 2S 0.32201 105 14 H 1S 0.52890 106 2S 0.32201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826968 0.418838 -0.030216 -0.032058 -0.023988 0.677132 2 C 0.418838 4.826968 0.677132 -0.023988 -0.032058 -0.030216 3 C -0.030216 0.677132 4.899041 0.371688 -0.026124 -0.029682 4 C -0.032058 -0.023988 0.371688 5.051476 0.340490 -0.026124 5 C -0.023988 -0.032058 -0.026124 0.340490 5.051476 0.371688 6 C 0.677132 -0.030216 -0.029682 -0.026124 0.371688 4.899041 7 H -0.049076 0.362070 -0.051083 0.006708 -0.000127 0.006266 8 H 0.362070 -0.049076 0.006266 -0.000127 0.006708 -0.051083 9 H -0.036252 0.005726 0.000067 0.004236 -0.054511 0.359981 10 H 0.005726 -0.036252 0.359981 -0.054511 0.004236 0.000067 11 H 0.001410 -0.001535 -0.033734 0.366624 -0.030795 0.001558 12 H 0.001409 -0.001530 -0.033729 0.366626 -0.030794 0.001560 13 H -0.001530 0.001409 0.001560 -0.030794 0.366626 -0.033728 14 H -0.001535 0.001410 0.001558 -0.030795 0.366624 -0.033734 7 8 9 10 11 12 1 C -0.049076 0.362070 -0.036252 0.005726 0.001410 0.001409 2 C 0.362070 -0.049076 0.005726 -0.036252 -0.001535 -0.001530 3 C -0.051083 0.006266 0.000067 0.359981 -0.033734 -0.033729 4 C 0.006708 -0.000127 0.004236 -0.054511 0.366624 0.366626 5 C -0.000127 0.006708 -0.054511 0.004236 -0.030795 -0.030794 6 C 0.006266 -0.051083 0.359981 0.000067 0.001558 0.001560 7 H 0.619947 -0.005896 -0.000156 -0.008819 -0.000179 -0.000178 8 H -0.005896 0.619947 -0.008819 -0.000156 0.000012 0.000012 9 H -0.000156 -0.008819 0.608617 0.000008 -0.000126 -0.000126 10 H -0.008819 -0.000156 0.000008 0.608617 -0.000514 -0.000517 11 H -0.000179 0.000012 -0.000126 -0.000514 0.597647 -0.042278 12 H -0.000178 0.000012 -0.000126 -0.000517 -0.042278 0.597645 13 H 0.000012 -0.000178 -0.000517 -0.000126 -0.011782 0.004592 14 H 0.000012 -0.000179 -0.000514 -0.000126 0.004594 -0.011782 13 14 1 C -0.001530 -0.001535 2 C 0.001409 0.001410 3 C 0.001560 0.001558 4 C -0.030794 -0.030795 5 C 0.366626 0.366624 6 C -0.033728 -0.033734 7 H 0.000012 0.000012 8 H -0.000178 -0.000179 9 H -0.000517 -0.000514 10 H -0.000126 -0.000126 11 H -0.011782 0.004594 12 H 0.004592 -0.011782 13 H 0.597645 -0.042278 14 H -0.042278 0.597647 Mulliken charges: 1 1 C -0.118898 2 C -0.118898 3 C -0.112727 4 C -0.309450 5 C -0.309450 6 C -0.112727 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.122386 11 H 0.149097 12 H 0.149092 13 H 0.149092 14 H 0.149098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001602 2 C 0.001603 3 C 0.009659 4 C -0.011261 5 C -0.011261 6 C 0.009659 Electronic spatial extent (au): = 519.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0794 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1029 XXY= 0.0000 XXZ= -0.0001 XZZ= 3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6037 YYYY= -307.5754 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= -0.0008 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -0.0008 ZZZY= -0.0037 XXYY= -106.5960 XXZZ= -64.2162 YYZZ= -67.0450 XXYZ= 0.0011 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.170782780013D+02 E-N=-9.739506595499D+02 KE= 2.310633904710D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187424 15.882116 2 O -10.187252 15.888815 3 O -10.180470 15.880239 4 O -10.180466 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825392 1.428379 8 O -0.736149 1.561364 9 O -0.735117 1.467531 10 O -0.616657 1.435272 11 O -0.583091 1.399942 12 O -0.497591 0.935224 13 O -0.468202 1.324061 14 O -0.449573 0.884063 15 O -0.418354 1.384677 16 O -0.407411 1.218535 17 O -0.381264 1.214132 18 O -0.362136 1.032373 19 O -0.327089 1.387514 20 O -0.316823 1.351918 21 O -0.301900 1.013801 22 O -0.201045 1.198819 23 V -0.015117 1.257392 24 V 0.091422 0.895348 25 V 0.107895 1.482297 26 V 0.127170 0.908770 27 V 0.132341 0.882095 28 V 0.146596 0.970782 29 V 0.166295 1.353862 30 V 0.169296 1.339069 31 V 0.196708 1.194803 32 V 0.230460 1.057728 33 V 0.234837 1.409208 34 V 0.251805 1.369612 35 V 0.272250 1.724106 36 V 0.344093 1.425058 37 V 0.452152 2.166092 38 V 0.487733 1.519976 39 V 0.518491 1.877959 40 V 0.535712 1.929938 41 V 0.540848 1.803325 42 V 0.584980 2.115230 43 V 0.594513 2.004250 44 V 0.614551 2.084658 45 V 0.630373 1.840962 46 V 0.636704 2.066444 47 V 0.644592 2.377481 48 V 0.666918 2.213610 49 V 0.686790 2.443362 50 V 0.709663 2.289646 51 V 0.712702 1.998561 52 V 0.768841 2.537079 53 V 0.848849 2.544388 54 V 0.850935 2.696926 55 V 0.861734 2.664438 56 V 0.877871 2.617103 57 V 0.881928 2.688733 58 V 0.911923 2.476300 59 V 0.925317 2.590058 60 V 0.934844 1.939543 61 V 0.938298 2.494289 62 V 0.951110 2.709102 63 V 0.972231 2.597759 64 V 1.070702 2.235159 65 V 1.125963 2.252138 66 V 1.183464 2.301770 67 V 1.213020 2.219602 68 V 1.273990 2.393958 69 V 1.341227 2.414654 70 V 1.468077 2.616407 71 V 1.476293 2.516279 72 V 1.508153 2.647017 73 V 1.516574 2.703439 74 V 1.690954 2.897646 75 V 1.703293 3.039736 76 V 1.820049 2.932566 77 V 1.843278 3.110749 78 V 1.877733 3.078935 79 V 1.893135 3.224093 80 V 1.906502 3.321909 81 V 2.004723 3.210352 82 V 2.006558 3.479968 83 V 2.013107 3.487345 84 V 2.117683 3.597249 85 V 2.148317 3.376494 86 V 2.203038 3.503185 87 V 2.216186 3.576844 88 V 2.231647 3.419990 89 V 2.335582 3.576144 90 V 2.351569 3.684911 91 V 2.442784 3.823128 92 V 2.491196 3.863907 93 V 2.545381 4.212150 94 V 2.592232 3.856960 95 V 2.637848 4.196147 96 V 2.663518 4.634931 97 V 2.690628 4.155816 98 V 2.720731 4.445140 99 V 2.981082 4.835530 100 V 3.220424 5.016758 101 V 4.078525 10.146364 102 V 4.162740 10.185575 103 V 4.175241 10.198837 104 V 4.346841 10.157133 105 V 4.403412 10.282273 106 V 4.667726 10.519859 Total kinetic energy from orbitals= 2.310633904710D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C6H8|JED15|14-Dec- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-0.7532320244,0.141 0969664,-0.0458983582|C,-0.7526619405,1.6083345478,-0.0457744664|C,0.3 91723431,2.3046112147,-0.0457723138|C,1.7554374303,1.6539899087,-0.045 917134|C,1.7548308061,0.0934906418,-0.0457263796|C,0.3906113375,-0.556 069359,-0.0458927822|H,-1.7099342162,2.1244817674,-0.0457044527|H,-1.7 109054986,-0.3743056654,-0.0459811067|H,0.3710137485,-1.6445800226,-0. 0459586472|H,0.3729730098,3.3931365717,-0.0457150915|H,2.3152597646,2. 0259384631,-0.9159162437|H,2.3155555063,2.0261340613,0.8238043901|H,2. 3146763272,-0.2790908001,-0.9154360777|H,2.3143476783,-0.2788908957,0. 8242841635||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3. 691e-009|RMSF=6.545e-005|Dipole=0.2156103,-0.0000836,0.0000011|Quadrup ole=1.1840401,0.9135184,-2.0975585,-0.0001057,0.0000211,0.0001341|PG=C 01 [X(C6H8)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:12:20 2017. 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\jed15\3rd Year Computational\exercise2 - jed15 - cyclohexadiene 631 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7532320244,0.1410969664,-0.0458983582 C,0,-0.7526619405,1.6083345478,-0.0457744664 C,0,0.391723431,2.3046112147,-0.0457723138 C,0,1.7554374303,1.6539899087,-0.045917134 C,0,1.7548308061,0.0934906418,-0.0457263796 C,0,0.3906113375,-0.556069359,-0.0458927822 H,0,-1.7099342162,2.1244817674,-0.0457044527 H,0,-1.7109054986,-0.3743056654,-0.0459811067 H,0,0.3710137485,-1.6445800226,-0.0459586472 H,0,0.3729730098,3.3931365717,-0.0457150915 H,0,2.3152597646,2.0259384631,-0.9159162437 H,0,2.3155555063,2.0261340613,0.8238043901 H,0,2.3146763272,-0.2790908001,-0.9154360777 H,0,2.3143476783,-0.2788908957,0.8242841635 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) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3396 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5605 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3398 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.3106 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.3496 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3398 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.3106 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.3496 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.1769 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3307 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 116.4924 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.4833 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 108.2994 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 108.3003 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 109.7928 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 109.7919 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 104.6005 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.4833 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 109.792 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.7926 calculate D2E/DX2 analytically ! ! A19 A(6,5,13) 108.3004 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.2993 calculate D2E/DX2 analytically ! ! A21 A(13,5,14) 104.6005 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.1769 calculate D2E/DX2 analytically ! ! A23 A(1,6,9) 120.3306 calculate D2E/DX2 analytically ! ! A24 A(5,6,9) 116.4925 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0061 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -179.9952 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9948 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0016 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 179.9983 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9975 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,9) -0.0008 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9978 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -179.9977 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,10) -0.0009 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0141 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 123.5394 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,12) -123.5671 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,5) 179.989 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,11) -56.4576 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,12) 56.436 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0197 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) 122.7848 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -122.7444 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,6) -122.7446 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,13) 0.0205 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,14) 114.4913 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 122.7846 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,13) -114.4504 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,14) 0.0205 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0146 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,9) 179.9885 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,1) -123.5678 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,9) 56.4353 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 123.5386 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,9) -56.4583 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753232 0.141097 -0.045898 2 6 0 -0.752662 1.608335 -0.045774 3 6 0 0.391723 2.304611 -0.045772 4 6 0 1.755437 1.653990 -0.045917 5 6 0 1.754831 0.093491 -0.045726 6 6 0 0.390611 -0.556069 -0.045893 7 1 0 -1.709934 2.124482 -0.045704 8 1 0 -1.710905 -0.374306 -0.045981 9 1 0 0.371014 -1.644580 -0.045959 10 1 0 0.372973 3.393137 -0.045715 11 1 0 2.315260 2.025938 -0.915916 12 1 0 2.315556 2.026134 0.823804 13 1 0 2.314676 -0.279091 -0.915436 14 1 0 2.314348 -0.278891 0.824284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467238 0.000000 3 C 2.447798 1.339559 0.000000 4 C 2.929551 2.508515 1.510968 0.000000 5 C 2.508515 2.929551 2.597521 1.560499 0.000000 6 C 1.339559 2.447799 2.860681 2.597520 1.510968 7 H 2.202066 1.087556 2.109363 3.497165 4.016158 8 H 1.087556 2.202066 3.405531 4.016157 3.497165 9 H 2.110112 3.441526 3.949246 3.577316 2.221675 10 H 3.441526 2.110112 1.088687 2.221675 3.577317 11 H 3.704754 3.216160 2.129507 1.099384 2.192183 12 H 3.705024 3.216315 2.129517 1.099381 2.192169 13 H 3.216320 3.705030 3.336102 2.192171 1.099381 14 H 3.216155 3.704750 3.335861 2.192181 1.099384 6 7 8 9 10 6 C 0.000000 7 H 3.405532 0.000000 8 H 2.109363 2.498788 0.000000 9 H 1.088687 4.305365 2.438849 0.000000 10 H 3.949245 2.438850 4.305365 5.037717 0.000000 11 H 3.335862 4.119365 4.767386 4.243775 2.529616 12 H 3.336099 4.119501 4.767707 4.244040 2.529503 13 H 2.129518 4.767713 4.119506 2.529501 4.244041 14 H 2.129506 4.767381 4.119360 2.529620 4.243774 11 12 13 14 11 H 0.000000 12 H 1.739721 0.000000 13 H 2.305029 2.887736 0.000000 14 H 2.887999 2.305025 1.739720 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 -1.282561 -0.733628 -0.000069 2 6 0 -1.282572 0.733609 0.000055 3 6 0 -0.138462 1.430339 0.000057 4 6 0 1.225509 0.780259 -0.000087 5 6 0 1.225521 -0.780241 0.000103 6 6 0 -0.138441 -1.430341 -0.000063 7 1 0 -2.240049 1.249377 0.000125 8 1 0 -2.240030 -1.249410 -0.000151 9 1 0 -0.157607 -2.518860 -0.000129 10 1 0 -0.157644 2.518857 0.000115 11 1 0 1.785184 1.152429 -0.870086 12 1 0 1.785480 1.152625 0.869634 13 1 0 1.785514 -1.152600 -0.869606 14 1 0 1.785185 -1.152401 0.870114 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053055 4.9556141 2.5673416 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.423688213979 -1.386356422748 -0.000129535976 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 -2.423688213979 -1.386356422748 -0.000129535976 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 -2.423688213979 -1.386356422748 -0.000129535976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.423688213979 -1.386356422748 -0.000129535976 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.423709452604 1.386320987107 0.000104585490 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 -2.423709452604 1.386320987107 0.000104585490 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 -2.423709452604 1.386320987107 0.000104585490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.423709452604 1.386320987107 0.000104585490 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.261655991589 2.702949914080 0.000108653466 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 -0.261655991589 2.702949914080 0.000108653466 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 -0.261655991589 2.702949914080 0.000108653466 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.261655991589 2.702949914080 0.000108653466 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.315876917464 1.474474957650 -0.000165017184 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 2.315876917464 1.474474957650 -0.000165017184 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 2.315876917464 1.474474957650 -0.000165017184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.315876917464 1.474474957650 -0.000165017184 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.315898931410 -1.474441510184 0.000195456542 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 2.315898931410 -1.474441510184 0.000195456542 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 2.315898931410 -1.474441510184 0.000195456542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.315898931410 -1.474441510184 0.000195456542 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.261615712611 -2.702953332123 -0.000118998846 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 -0.261615712611 -2.702953332123 -0.000118998846 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 -0.261615712611 -2.702953332123 -0.000118998846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.261615712611 -2.702953332123 -0.000118998846 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.233078192760 2.360981076909 0.000236892263 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 -4.233078192760 2.360981076909 0.000236892263 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.233042773731 -2.361043192002 -0.000285908032 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 -4.233042773731 -2.361043192002 -0.000285908032 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.297834802730 -4.759954890689 -0.000243465620 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 -0.297834802730 -4.759954890689 -0.000243465620 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.297904143713 4.759950527482 0.000216787921 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 -0.297904143713 4.759950527482 0.000216787921 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.373509246407 2.177774952539 -1.644225070271 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 3.373509246407 2.177774952539 -1.644225070271 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 3.374067970645 2.178144800912 1.643370475216 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 3.374067970645 2.178144800912 1.643370475216 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.374132516683 -2.178099178208 -1.643317688060 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 3.374132516683 -2.178099178208 -1.643317688060 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.373511310650 -2.177721659637 1.644277115628 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 3.373511310650 -2.177721659637 1.644277115628 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 217.0782780013 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= 1.02D-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\jed15\3rd Year Computational\exercise2 - jed15 - cyclohexadiene 631 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=17066918. 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) = -233.415879302 A.U. after 1 cycles NFock= 1 Conv=0.21D-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= 7.96D+01 7.09D+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= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.79D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25181 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07853 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.00023 -0.00062 -0.07077 0.07708 0.69766 2 2S -0.00011 -0.00025 -0.00299 0.00335 0.03464 3 2PX -0.00011 0.00002 0.00024 -0.00026 0.00008 4 2PY -0.00001 -0.00004 -0.00017 0.00005 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00035 0.00443 -0.00616 0.00249 -0.00808 7 3PX 0.00009 0.00221 -0.00359 0.00149 -0.00119 8 3PY -0.00035 0.00207 -0.00052 -0.00028 0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00004 0.00085 -0.00090 -0.00658 11 4YY 0.00002 -0.00002 0.00087 -0.00092 -0.00686 12 4ZZ -0.00009 -0.00006 0.00083 -0.00089 -0.00683 13 4XY -0.00004 0.00001 -0.00001 0.00006 -0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00023 0.00062 0.07125 0.07665 0.69768 17 2S -0.00011 0.00025 0.00301 0.00333 0.03464 18 2PX -0.00011 -0.00002 -0.00024 -0.00026 0.00008 19 2PY 0.00001 -0.00004 -0.00017 -0.00005 0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00035 -0.00443 0.00618 0.00245 -0.00808 22 3PX 0.00009 -0.00221 0.00359 0.00147 -0.00119 23 3PY 0.00035 0.00207 -0.00051 0.00029 -0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 0.00004 -0.00085 -0.00090 -0.00658 26 4YY 0.00002 0.00002 -0.00088 -0.00092 -0.00687 27 4ZZ -0.00009 0.00006 -0.00084 -0.00088 -0.00683 28 4XY 0.00004 0.00001 -0.00001 -0.00006 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01203 0.01236 0.70046 0.69548 -0.07723 32 2S 0.00038 0.00023 0.03507 0.03452 -0.00432 33 2PX -0.00015 -0.00007 0.00014 0.00008 0.00021 34 2PY 0.00016 0.00005 -0.00014 -0.00005 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 0.00695 -0.01357 -0.00995 0.00465 37 3PX 0.00183 0.00188 -0.00004 -0.00008 -0.00116 38 3PY -0.00117 -0.00346 0.00342 0.00118 -0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 -0.00040 -0.00647 -0.00642 0.00053 41 4YY -0.00021 -0.00025 -0.00653 -0.00653 0.00060 42 4ZZ -0.00028 -0.00029 -0.00664 -0.00674 0.00061 43 4XY 0.00010 0.00009 0.00010 0.00012 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.70198 0.70224 -0.01264 -0.01213 0.00108 47 2S 0.03519 0.03601 -0.00098 -0.00076 0.00000 48 2PX -0.00001 0.00000 0.00015 0.00020 0.00004 49 2PY 0.00007 -0.00004 -0.00007 0.00001 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01052 -0.02091 0.00560 0.00234 -0.00041 52 3PX 0.00068 0.00215 -0.00262 -0.00130 0.00025 53 3PY -0.00126 0.00261 -0.00082 0.00020 0.00007 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00646 -0.00622 -0.00015 -0.00014 0.00003 56 4YY -0.00669 -0.00601 -0.00006 -0.00005 0.00001 57 4ZZ -0.00634 -0.00604 0.00002 0.00002 -0.00005 58 4XY 0.00003 -0.00004 0.00017 0.00015 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.70198 -0.70224 0.01257 -0.01221 0.00108 62 2S 0.03519 -0.03601 0.00097 -0.00077 0.00000 63 2PX -0.00001 0.00000 -0.00014 0.00020 0.00004 64 2PY -0.00007 -0.00004 -0.00007 -0.00001 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01052 0.02091 -0.00559 0.00238 -0.00041 67 3PX 0.00068 -0.00215 0.00261 -0.00131 0.00025 68 3PY 0.00126 0.00261 -0.00082 -0.00020 -0.00007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00646 0.00622 0.00015 -0.00014 0.00003 71 4YY -0.00669 0.00601 0.00006 -0.00005 0.00001 72 4ZZ -0.00634 0.00604 -0.00002 0.00002 -0.00005 73 4XY -0.00003 -0.00004 0.00017 -0.00015 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01203 -0.01236 -0.69616 0.69978 -0.07723 77 2S 0.00038 -0.00023 -0.03486 0.03474 -0.00432 78 2PX -0.00015 0.00007 -0.00014 0.00008 0.00021 79 2PY -0.00016 0.00005 -0.00014 0.00005 -0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00283 -0.00695 0.01351 -0.01003 0.00465 82 3PX 0.00183 -0.00188 0.00004 -0.00008 -0.00116 83 3PY 0.00117 -0.00346 0.00341 -0.00120 0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 0.00040 0.00643 -0.00646 0.00053 86 4YY -0.00021 0.00025 0.00649 -0.00657 0.00060 87 4ZZ -0.00028 0.00029 0.00660 -0.00678 0.00061 88 4XY -0.00010 0.00009 0.00010 -0.00012 0.00001 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 -0.00003 -0.00010 0.00004 -0.00004 -0.00031 92 2S 0.00008 -0.00068 0.00078 0.00041 0.00120 93 8 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 94 2S 0.00008 0.00068 -0.00078 0.00042 0.00120 95 9 H 1S -0.00005 -0.00002 0.00033 -0.00026 0.00002 96 2S 0.00038 -0.00065 -0.00064 0.00124 0.00016 97 10 H 1S -0.00005 0.00002 -0.00033 -0.00026 0.00002 98 2S 0.00038 0.00065 0.00065 0.00123 0.00016 99 11 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 100 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 101 12 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 102 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 103 13 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 -0.00042 0.00024 -0.00003 105 14 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 106 2S 0.00194 -0.00205 -0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S 0.69856 -0.09603 0.07121 0.10430 -0.08068 2 2S 0.03533 0.18331 -0.14148 -0.20371 0.16364 3 2PX 0.00018 0.05290 -0.06219 -0.00034 0.01409 4 2PY 0.00030 0.01967 0.08321 -0.03724 -0.10049 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.01847 0.12105 -0.09039 -0.14604 0.12213 7 3PX -0.00453 0.00455 0.01092 0.00975 -0.02517 8 3PY -0.00335 0.00350 0.02151 -0.00713 -0.02957 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00628 0.00270 -0.00638 0.00123 0.00359 11 4YY -0.00609 0.00326 0.00684 -0.00546 -0.00708 12 4ZZ -0.00653 -0.01062 0.00649 0.01063 -0.00673 13 4XY -0.00016 -0.00051 0.00488 -0.00103 0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.69854 -0.09603 -0.07121 0.10430 0.08068 17 2S -0.03533 0.18331 0.14148 -0.20370 -0.16364 18 2PX -0.00018 0.05290 0.06219 -0.00034 -0.01409 19 2PY 0.00030 -0.01967 0.08321 0.03724 -0.10049 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 21 3S 0.01847 0.12105 0.09040 -0.14604 -0.12213 22 3PX 0.00453 0.00455 -0.01092 0.00975 0.02517 23 3PY -0.00335 -0.00350 0.02151 0.00713 -0.02957 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00628 0.00270 0.00638 0.00123 -0.00359 26 4YY 0.00609 0.00326 -0.00684 -0.00546 0.00708 27 4ZZ 0.00653 -0.01062 -0.00649 0.01063 0.00673 28 4XY -0.00016 0.00051 0.00488 0.00104 0.00020 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.07143 -0.09402 -0.12609 0.01439 0.01789 32 2S 0.00411 0.17916 0.24548 -0.02795 -0.03579 33 2PX -0.00013 -0.01100 -0.01661 0.11132 0.17697 34 2PY -0.00016 -0.05180 -0.01813 0.01322 0.00999 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.00890 0.11651 0.19448 -0.02414 -0.04116 37 3PX 0.00106 0.00256 0.00176 0.02117 0.04355 38 3PY 0.00379 -0.00277 0.00239 0.00572 0.00378 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00035 0.00360 0.00328 0.00273 0.00295 41 4YY -0.00046 0.00194 0.00077 -0.00042 -0.00050 42 4ZZ -0.00054 -0.01024 -0.01242 0.00160 0.00156 43 4XY 0.00004 0.00085 0.00105 -0.00939 -0.00809 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00076 -0.08722 -0.06564 -0.11159 -0.10017 47 2S -0.00031 0.16339 0.12658 0.21646 0.20293 48 2PX -0.00006 -0.03539 -0.04269 0.02613 0.02253 49 2PY 0.00002 -0.01684 0.06509 -0.03607 0.10336 50 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 51 3S 0.00385 0.12807 0.11041 0.18491 0.19287 52 3PX -0.00140 -0.00580 -0.00556 0.01100 0.01572 53 3PY -0.00092 -0.00331 0.01576 -0.00573 0.04172 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX -0.00007 0.00198 0.00601 -0.00559 -0.00088 56 4YY -0.00005 0.00171 -0.00686 0.00408 -0.01064 57 4ZZ -0.00007 -0.00324 -0.00040 0.00028 0.00531 58 4XY 0.00003 -0.00056 -0.00383 0.00152 0.00255 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00076 -0.08722 0.06565 -0.11159 0.10017 62 2S 0.00031 0.16339 -0.12658 0.21645 -0.20294 63 2PX 0.00006 -0.03540 0.04268 0.02613 -0.02253 64 2PY 0.00002 0.01684 0.06509 0.03608 0.10336 65 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 66 3S -0.00385 0.12807 -0.11041 0.18490 -0.19287 67 3PX 0.00140 -0.00580 0.00556 0.01100 -0.01572 68 3PY -0.00092 0.00331 0.01576 0.00573 0.04172 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00007 0.00198 -0.00601 -0.00559 0.00088 71 4YY 0.00005 0.00171 0.00686 0.00408 0.01064 72 4ZZ 0.00007 -0.00324 0.00040 0.00028 -0.00531 73 4XY 0.00003 0.00056 -0.00383 -0.00152 0.00255 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.07143 -0.09402 0.12609 0.01439 -0.01789 77 2S -0.00411 0.17916 -0.24548 -0.02795 0.03579 78 2PX 0.00013 -0.01100 0.01661 0.11132 -0.17697 79 2PY -0.00016 0.05180 -0.01813 -0.01322 0.00998 80 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 81 3S 0.00890 0.11651 -0.19448 -0.02415 0.04116 82 3PX -0.00106 0.00256 -0.00176 0.02117 -0.04355 83 3PY 0.00379 0.00277 0.00239 -0.00572 0.00378 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 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0.25065 0.14501 0.00001 76 6 C 1S -0.00009 0.05129 0.00000 0.00001 -0.02324 77 2S -0.00138 0.81681 -0.00006 0.00023 -0.26625 78 2PX -0.00002 0.00039 -0.00005 -0.00004 0.03520 79 2PY -0.00038 0.19948 0.00000 0.00008 0.00029 80 2PZ 0.03321 0.00012 0.00753 -0.05941 0.00003 81 3S 0.00445 -2.92702 0.00031 -0.00016 2.09596 82 3PX 0.00016 -0.20172 -0.00010 0.00011 0.40278 83 3PY 0.00325 -2.05563 0.00023 -0.00043 0.95280 84 3PZ 0.08043 0.00007 0.41222 -0.11066 0.00014 85 4XX 0.00068 -0.39783 0.00005 -0.00033 -0.02231 86 4YY -0.00009 0.04170 -0.00008 0.00027 0.23748 87 4ZZ -0.00070 0.38207 0.00005 0.00013 -0.13817 88 4XY -0.00044 0.17163 0.00000 0.00029 0.37535 89 4XZ 0.12866 -0.00009 -0.05812 0.64395 -0.00036 90 4YZ 0.32849 0.00070 0.43079 -0.23351 0.00021 91 7 H 1S 0.00027 -0.15031 0.00000 0.00009 0.21381 92 2S 0.00024 -0.21460 -0.00006 -0.00006 0.04824 93 8 H 1S -0.00028 0.15031 0.00000 -0.00009 -0.21381 94 2S -0.00024 0.21460 -0.00007 0.00006 -0.04824 95 9 H 1S 0.00023 -0.15054 0.00005 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0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 104 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 105 14 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 106 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 91 92 93 94 95 91 7 H 1S 0.21770 92 2S 0.11683 0.16859 93 8 H 1S -0.00001 -0.00077 0.21770 94 2S -0.00077 -0.00436 0.11683 0.16859 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00111 0.21690 96 2S 0.00000 -0.00015 -0.00126 -0.00643 0.11498 97 10 H 1S -0.00002 -0.00111 0.00000 0.00000 0.00000 98 2S -0.00126 -0.00643 0.00000 -0.00015 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00017 -0.00025 96 97 98 99 100 96 2S 0.16176 97 10 H 1S 0.00000 0.21690 98 2S 0.00001 0.11498 0.16176 99 11 H 1S 0.00000 -0.00001 -0.00016 0.21501 100 2S -0.00012 -0.00025 -0.00010 0.11336 0.15593 101 12 H 1S 0.00000 -0.00001 -0.00016 -0.00048 -0.00814 102 2S -0.00012 -0.00025 -0.00011 -0.00814 -0.02553 103 13 H 1S -0.00016 0.00000 0.00000 -0.00005 -0.00184 104 2S -0.00011 0.00000 -0.00012 -0.00184 -0.00805 105 14 H 1S -0.00016 0.00000 0.00000 0.00000 0.00041 106 2S -0.00010 0.00000 -0.00012 0.00041 0.00377 101 102 103 104 105 101 12 H 1S 0.21501 102 2S 0.11335 0.15593 103 13 H 1S 0.00000 0.00041 0.21501 104 2S 0.00041 0.00376 0.11335 0.15593 105 14 H 1S -0.00005 -0.00184 -0.00048 -0.00814 0.21501 106 2S -0.00184 -0.00805 -0.00814 -0.02553 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70808 3 2PX 0.76219 4 2PY 0.73487 5 2PZ 0.57587 6 3S 0.50150 7 3PX 0.20033 8 3PY 0.19620 9 3PZ 0.43843 10 4XX 0.01044 11 4YY 0.00237 12 4ZZ -0.02428 13 4XY 0.01244 14 4XZ 0.00333 15 4YZ 0.00527 16 2 C 1S 1.99185 17 2S 0.70808 18 2PX 0.76219 19 2PY 0.73487 20 2PZ 0.57587 21 3S 0.50150 22 3PX 0.20033 23 3PY 0.19620 24 3PZ 0.43843 25 4XX 0.01044 26 4YY 0.00237 27 4ZZ -0.02428 28 4XY 0.01244 29 4XZ 0.00333 30 4YZ 0.00527 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73912 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99212 47 2S 0.67981 48 2PX 0.70612 49 2PY 0.68441 50 2PZ 0.71783 51 3S 0.59444 52 3PX 0.30700 53 3PY 0.26746 54 3PZ 0.33344 55 4XX -0.00144 56 4YY -0.00185 57 4ZZ 0.00441 58 4XY 0.00823 59 4XZ 0.01058 60 4YZ 0.00688 61 5 C 1S 1.99212 62 2S 0.67981 63 2PX 0.70612 64 2PY 0.68441 65 2PZ 0.71783 66 3S 0.59444 67 3PX 0.30700 68 3PY 0.26746 69 3PZ 0.33344 70 4XX -0.00144 71 4YY -0.00185 72 4ZZ 0.00441 73 4XY 0.00823 74 4XZ 0.01058 75 4YZ 0.00688 76 6 C 1S 1.99188 77 2S 0.70784 78 2PX 0.74703 79 2PY 0.73911 80 2PZ 0.56361 81 3S 0.52741 82 3PX 0.17487 83 3PY 0.22759 84 3PZ 0.42454 85 4XX 0.00093 86 4YY 0.01433 87 4ZZ -0.02442 88 4XY 0.00942 89 4XZ 0.00710 90 4YZ 0.00148 91 7 H 1S 0.53395 92 2S 0.34555 93 8 H 1S 0.53395 94 2S 0.34555 95 9 H 1S 0.53301 96 2S 0.34461 97 10 H 1S 0.53301 98 2S 0.34461 99 11 H 1S 0.52890 100 2S 0.32201 101 12 H 1S 0.52890 102 2S 0.32201 103 13 H 1S 0.52890 104 2S 0.32201 105 14 H 1S 0.52890 106 2S 0.32201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826967 0.418838 -0.030216 -0.032058 -0.023988 0.677132 2 C 0.418838 4.826968 0.677132 -0.023988 -0.032058 -0.030216 3 C -0.030216 0.677132 4.899041 0.371688 -0.026124 -0.029682 4 C -0.032058 -0.023988 0.371688 5.051476 0.340490 -0.026124 5 C -0.023988 -0.032058 -0.026124 0.340490 5.051476 0.371688 6 C 0.677132 -0.030216 -0.029682 -0.026124 0.371688 4.899041 7 H -0.049076 0.362070 -0.051083 0.006708 -0.000127 0.006266 8 H 0.362070 -0.049076 0.006266 -0.000127 0.006708 -0.051083 9 H -0.036252 0.005726 0.000067 0.004236 -0.054511 0.359981 10 H 0.005726 -0.036252 0.359981 -0.054511 0.004236 0.000067 11 H 0.001410 -0.001535 -0.033734 0.366624 -0.030795 0.001558 12 H 0.001409 -0.001530 -0.033729 0.366626 -0.030794 0.001560 13 H -0.001530 0.001409 0.001560 -0.030794 0.366625 -0.033728 14 H -0.001535 0.001410 0.001558 -0.030795 0.366624 -0.033734 7 8 9 10 11 12 1 C -0.049076 0.362070 -0.036252 0.005726 0.001410 0.001409 2 C 0.362070 -0.049076 0.005726 -0.036252 -0.001535 -0.001530 3 C -0.051083 0.006266 0.000067 0.359981 -0.033734 -0.033729 4 C 0.006708 -0.000127 0.004236 -0.054511 0.366624 0.366626 5 C -0.000127 0.006708 -0.054511 0.004236 -0.030795 -0.030794 6 C 0.006266 -0.051083 0.359981 0.000067 0.001558 0.001560 7 H 0.619947 -0.005896 -0.000156 -0.008819 -0.000179 -0.000178 8 H -0.005896 0.619947 -0.008819 -0.000156 0.000012 0.000012 9 H -0.000156 -0.008819 0.608617 0.000008 -0.000126 -0.000126 10 H -0.008819 -0.000156 0.000008 0.608617 -0.000514 -0.000517 11 H -0.000179 0.000012 -0.000126 -0.000514 0.597647 -0.042278 12 H -0.000178 0.000012 -0.000126 -0.000517 -0.042278 0.597645 13 H 0.000012 -0.000178 -0.000517 -0.000126 -0.011782 0.004592 14 H 0.000012 -0.000179 -0.000514 -0.000126 0.004594 -0.011782 13 14 1 C -0.001530 -0.001535 2 C 0.001409 0.001410 3 C 0.001560 0.001558 4 C -0.030794 -0.030795 5 C 0.366625 0.366624 6 C -0.033728 -0.033734 7 H 0.000012 0.000012 8 H -0.000178 -0.000179 9 H -0.000517 -0.000514 10 H -0.000126 -0.000126 11 H -0.011782 0.004594 12 H 0.004592 -0.011782 13 H 0.597645 -0.042278 14 H -0.042278 0.597647 Mulliken charges: 1 1 C -0.118898 2 C -0.118898 3 C -0.112727 4 C -0.309451 5 C -0.309451 6 C -0.112727 7 H 0.120501 8 H 0.120501 9 H 0.122386 10 H 0.122386 11 H 0.149098 12 H 0.149092 13 H 0.149092 14 H 0.149098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001603 2 C 0.001603 3 C 0.009659 4 C -0.011261 5 C -0.011261 6 C 0.009659 APT charges: 1 1 C 0.006834 2 C 0.006834 3 C -0.011285 4 C 0.086319 5 C 0.086319 6 C -0.011285 7 H -0.000126 8 H -0.000126 9 H -0.010295 10 H -0.010295 11 H -0.035727 12 H -0.035720 13 H -0.035720 14 H -0.035727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006708 2 C 0.006708 3 C -0.021580 4 C 0.014872 5 C 0.014872 6 C -0.021580 Electronic spatial extent (au): = 519.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0794 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1029 XXY= 0.0000 XXZ= -0.0001 XZZ= 3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6037 YYYY= -307.5754 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= -0.0008 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -0.0008 ZZZY= -0.0037 XXYY= -106.5960 XXZZ= -64.2162 YYZZ= -67.0450 XXYZ= 0.0011 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.170782780013D+02 E-N=-9.739506593046D+02 KE= 2.310633903926D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187424 15.882116 2 O -10.187253 15.888815 3 O -10.180470 15.880239 4 O -10.180466 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825392 1.428379 8 O -0.736149 1.561363 9 O -0.735117 1.467531 10 O -0.616657 1.435272 11 O -0.583091 1.399942 12 O -0.497591 0.935224 13 O -0.468202 1.324061 14 O -0.449573 0.884063 15 O -0.418354 1.384677 16 O -0.407411 1.218535 17 O -0.381264 1.214132 18 O -0.362136 1.032373 19 O -0.327089 1.387514 20 O -0.316823 1.351918 21 O -0.301900 1.013801 22 O -0.201045 1.198819 23 V -0.015117 1.257392 24 V 0.091422 0.895348 25 V 0.107895 1.482297 26 V 0.127170 0.908770 27 V 0.132341 0.882095 28 V 0.146596 0.970782 29 V 0.166295 1.353862 30 V 0.169296 1.339069 31 V 0.196708 1.194803 32 V 0.230460 1.057728 33 V 0.234836 1.409208 34 V 0.251805 1.369612 35 V 0.272250 1.724106 36 V 0.344093 1.425058 37 V 0.452152 2.166092 38 V 0.487733 1.519976 39 V 0.518491 1.877959 40 V 0.535712 1.929938 41 V 0.540848 1.803325 42 V 0.584980 2.115230 43 V 0.594513 2.004251 44 V 0.614551 2.084658 45 V 0.630373 1.840962 46 V 0.636704 2.066444 47 V 0.644592 2.377481 48 V 0.666918 2.213610 49 V 0.686790 2.443362 50 V 0.709663 2.289646 51 V 0.712702 1.998561 52 V 0.768841 2.537079 53 V 0.848849 2.544388 54 V 0.850935 2.696926 55 V 0.861734 2.664438 56 V 0.877871 2.617103 57 V 0.881928 2.688733 58 V 0.911923 2.476300 59 V 0.925317 2.590058 60 V 0.934844 1.939543 61 V 0.938298 2.494289 62 V 0.951110 2.709102 63 V 0.972231 2.597759 64 V 1.070702 2.235159 65 V 1.125963 2.252138 66 V 1.183464 2.301770 67 V 1.213020 2.219602 68 V 1.273990 2.393958 69 V 1.341227 2.414654 70 V 1.468078 2.616407 71 V 1.476293 2.516279 72 V 1.508153 2.647017 73 V 1.516574 2.703439 74 V 1.690954 2.897646 75 V 1.703293 3.039736 76 V 1.820049 2.932566 77 V 1.843278 3.110749 78 V 1.877733 3.078935 79 V 1.893135 3.224093 80 V 1.906502 3.321909 81 V 2.004723 3.210352 82 V 2.006559 3.479968 83 V 2.013107 3.487345 84 V 2.117683 3.597249 85 V 2.148317 3.376494 86 V 2.203038 3.503185 87 V 2.216186 3.576844 88 V 2.231647 3.419990 89 V 2.335582 3.576144 90 V 2.351568 3.684911 91 V 2.442783 3.823128 92 V 2.491196 3.863907 93 V 2.545381 4.212150 94 V 2.592232 3.856960 95 V 2.637848 4.196148 96 V 2.663518 4.634931 97 V 2.690628 4.155816 98 V 2.720731 4.445140 99 V 2.981082 4.835530 100 V 3.220424 5.016758 101 V 4.078525 10.146364 102 V 4.162740 10.185575 103 V 4.175241 10.198837 104 V 4.346841 10.157133 105 V 4.403412 10.282273 106 V 4.667726 10.519859 Total kinetic energy from orbitals= 2.310633903926D+02 Exact polarizability: 69.977 0.000 70.222 0.000 0.001 33.032 Approx polarizability: 105.735 0.000 105.371 0.000 0.002 48.423 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 --- -153.9867 -9.2387 -3.7527 -0.0006 0.0006 0.0007 Low frequencies --- 1.7475 292.3199 479.2325 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633214 1.0548815 3.8637822 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 -- -153.9858 292.3199 479.2325 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.18 2 6 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 -0.18 3 6 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 0.14 4 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.04 6 6 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 -0.14 7 1 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 -0.56 8 1 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.56 9 1 0.00 0.00 0.15 0.00 0.00 -0.47 0.00 0.00 0.06 10 1 0.00 0.00 -0.15 0.00 0.00 -0.47 0.00 0.00 -0.06 11 1 0.24 0.15 0.36 0.24 0.03 0.22 -0.23 0.01 -0.12 12 1 -0.24 -0.15 0.36 -0.24 -0.03 0.22 0.23 -0.01 -0.12 13 1 -0.24 0.15 -0.36 0.24 -0.03 0.22 0.23 0.01 0.12 14 1 0.24 -0.15 -0.36 -0.24 0.03 0.22 -0.23 -0.01 0.12 4 5 6 A A A Frequencies -- 524.4573 584.3308 654.1273 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8355 0.3285 54.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.20 0.00 0.23 -0.04 0.00 0.00 0.00 0.03 2 6 0.21 -0.20 0.00 0.23 0.04 0.00 0.00 0.00 0.03 3 6 0.16 -0.05 0.00 -0.01 0.38 0.00 0.00 0.00 0.04 4 6 0.22 0.23 0.00 -0.21 0.07 0.00 0.00 0.00 0.03 5 6 -0.22 0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 0.03 6 6 -0.16 -0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 0.04 7 1 0.30 -0.04 0.00 0.07 -0.26 0.00 0.00 0.00 -0.41 8 1 -0.30 -0.04 0.00 0.07 0.26 0.00 0.00 0.00 -0.41 9 1 0.17 -0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 -0.46 10 1 -0.17 -0.06 0.00 -0.07 0.38 0.00 0.00 0.00 -0.46 11 1 0.24 0.15 -0.02 -0.09 -0.08 0.01 -0.19 -0.07 -0.13 12 1 0.24 0.15 0.02 -0.09 -0.08 -0.01 0.19 0.07 -0.13 13 1 -0.24 0.15 0.02 -0.09 0.08 0.01 -0.19 0.07 -0.13 14 1 -0.24 0.15 -0.02 -0.09 0.08 -0.01 0.19 -0.07 -0.13 7 8 9 A A A Frequencies -- 785.4382 830.8458 840.8088 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 -0.04 0.24 0.21 0.00 0.00 0.00 0.09 5 6 0.00 0.00 0.04 0.24 -0.21 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 0.27 -0.16 -0.04 0.00 0.00 0.00 0.26 8 1 0.00 0.00 -0.27 -0.16 0.04 0.00 0.00 0.00 0.26 9 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 10 1 0.00 0.00 0.62 -0.35 0.15 0.00 0.00 0.00 0.14 11 1 0.11 0.00 0.03 0.20 0.22 -0.02 -0.22 -0.34 -0.19 12 1 -0.11 0.00 0.03 0.20 0.22 0.02 0.22 0.34 -0.19 13 1 -0.11 0.00 -0.03 0.20 -0.22 -0.02 -0.22 0.34 -0.19 14 1 0.11 0.00 -0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 10 11 12 A A A Frequencies -- 920.7772 964.8283 972.5539 Red. masses -- 2.2472 2.9146 6.0922 Frc consts -- 1.1226 1.5986 3.3951 IR Inten -- 10.7506 0.7043 4.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 2 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 3 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 4 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 5 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 6 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 7 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 8 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 9 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 10 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 11 1 0.25 -0.27 -0.01 -0.07 0.14 -0.01 0.19 0.10 -0.03 12 1 0.25 -0.27 0.01 -0.08 0.14 0.01 0.19 0.11 0.03 13 1 -0.25 -0.27 0.01 -0.08 -0.14 -0.01 -0.19 0.11 0.03 14 1 -0.25 -0.27 -0.01 -0.07 -0.14 0.01 -0.19 0.10 -0.03 13 14 15 A A A Frequencies -- 982.6466 996.7789 1041.0869 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.02 2 6 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 3 6 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.12 4 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 6 6 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 7 1 0.00 0.00 0.52 0.00 0.00 0.57 0.00 0.00 -0.09 8 1 0.00 0.00 0.52 0.00 0.00 -0.57 0.00 0.00 0.09 9 1 0.00 0.00 -0.46 0.00 0.00 0.40 0.00 0.00 0.25 10 1 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 11 1 -0.02 0.03 0.01 -0.07 0.00 -0.02 0.40 0.10 0.14 12 1 0.02 -0.03 0.01 0.07 0.00 -0.02 -0.40 -0.10 0.14 13 1 -0.02 -0.03 0.01 0.07 0.00 0.02 -0.40 0.10 -0.14 14 1 0.02 0.03 0.01 -0.07 0.00 0.02 0.40 -0.10 -0.14 16 17 18 A A A Frequencies -- 1096.3598 1205.5640 1221.3297 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3925 0.8716 0.9596 IR Inten -- 2.1156 0.5564 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 2 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 3 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 7 1 0.20 0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 8 1 0.20 -0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 9 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 10 1 0.12 -0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 11 1 -0.16 0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 12 1 -0.16 0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 13 1 -0.16 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 14 1 -0.16 -0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1070 1301.4848 1368.6959 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8111 IR Inten -- 2.3408 0.0000 0.0249 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 -0.04 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 0.13 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 -0.13 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 0.04 0.00 7 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 -0.18 0.00 8 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 0.18 0.00 9 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 0.04 0.00 10 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 -0.04 0.00 11 1 -0.31 0.38 0.00 0.19 -0.46 -0.02 0.28 -0.35 0.02 12 1 0.31 -0.38 0.00 -0.19 0.46 -0.02 0.28 -0.34 -0.02 13 1 -0.31 -0.38 0.00 -0.19 -0.46 0.02 0.28 0.34 0.02 14 1 0.31 0.38 0.00 0.19 0.46 0.02 0.28 0.35 -0.02 22 23 24 A A A Frequencies -- 1377.9591 1416.8702 1462.7645 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0847 IR Inten -- 1.1760 0.9144 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 2 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 3 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 4 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 5 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 6 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 0.00 7 1 0.14 0.26 0.00 -0.24 -0.41 0.00 -0.27 -0.35 0.00 8 1 -0.14 0.26 0.00 0.24 -0.41 0.00 -0.27 0.35 0.00 9 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 10 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 -0.50 -0.04 0.00 11 1 0.21 -0.31 0.01 0.16 -0.21 0.05 -0.10 0.05 -0.02 12 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 13 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 -0.10 -0.05 -0.02 14 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 25 26 27 A A A Frequencies -- 1503.6573 1526.5710 1687.7484 Red. masses -- 1.0786 1.0980 6.7149 Frc consts -- 1.4369 1.5076 11.2695 IR Inten -- 0.4698 4.2472 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 0.26 0.00 2 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 -0.26 0.00 3 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.32 0.16 0.00 4 6 0.03 0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 5 6 -0.03 0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 6 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 7 1 -0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.06 0.15 0.00 8 1 0.02 -0.05 0.00 -0.01 0.01 0.00 -0.06 -0.15 0.00 9 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 -0.18 0.00 10 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 0.18 0.00 11 1 -0.30 -0.24 -0.31 0.30 0.24 0.32 -0.22 0.09 -0.08 12 1 -0.30 -0.24 0.31 0.30 0.24 -0.32 -0.22 0.09 0.08 13 1 0.30 -0.24 0.31 0.30 -0.24 0.32 -0.22 -0.09 -0.08 14 1 0.30 -0.24 -0.31 0.30 -0.24 -0.32 -0.22 -0.09 0.08 28 29 30 A A A Frequencies -- 1743.7337 3011.9385 3023.2012 Red. masses -- 5.4744 1.0605 1.1033 Frc consts -- 9.8073 5.6686 5.9414 IR Inten -- 1.1681 30.9177 0.0011 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.07 5 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.07 6 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 0.26 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.12 0.01 0.06 0.24 0.16 -0.41 -0.26 -0.17 0.39 12 1 0.12 0.01 -0.06 0.24 0.16 0.41 0.26 0.17 0.39 13 1 -0.12 0.01 -0.06 -0.24 0.16 0.41 0.26 -0.17 -0.39 14 1 -0.12 0.01 0.06 -0.24 0.16 -0.41 -0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3027.7416 3049.7531 3161.2429 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0371 6.3813 IR Inten -- 52.6086 52.9432 6.1137 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 -0.03 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 4 6 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.21 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.21 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.56 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.56 0.00 11 1 -0.24 -0.16 0.40 0.26 0.16 -0.39 -0.01 0.00 0.01 12 1 -0.24 -0.16 -0.41 -0.26 -0.16 -0.39 -0.01 0.00 -0.01 13 1 -0.24 0.16 0.41 0.26 -0.16 -0.39 0.01 0.00 -0.01 14 1 -0.24 0.16 -0.40 -0.26 0.16 -0.39 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5164 3183.0297 3195.6093 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2745 58.7242 27.9331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.05 0.02 0.00 -0.05 -0.03 0.00 2 6 0.02 -0.01 0.00 -0.05 0.02 0.00 -0.05 0.03 0.00 3 6 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.03 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 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 1 -0.26 0.14 0.00 0.49 -0.26 0.00 0.56 -0.31 0.00 8 1 -0.26 -0.14 0.00 -0.49 -0.26 0.00 0.56 0.31 0.00 9 1 0.01 0.64 0.00 -0.01 -0.43 0.00 0.00 0.29 0.00 10 1 0.01 -0.64 0.00 0.01 -0.43 0.00 0.00 -0.29 0.00 11 1 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 13 1 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 14 1 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -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 -- 360.56565 364.18114 702.96107 X 1.00000 0.00001 -0.00001 Y -0.00001 1.00000 -0.00002 Z 0.00001 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.4 (Joules/Mol) 76.96973 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.58 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.40 1209.73 1324.79 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.54 1757.22 1784.24 1872.54 1969.25 1982.57 2038.56 2104.59 2163.42 2196.39 2428.29 2508.84 4333.50 4349.71 4356.24 4387.91 4548.32 4554.47 4579.66 4597.76 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127256 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236387D-43 -43.626377 -100.453445 Total V=0 0.620527D+13 12.792761 29.456420 Vib (Bot) 0.771899D-56 -56.112439 -129.203666 Vib (Bot) 1 0.653362D+00 -0.184846 -0.425624 Vib (Bot) 2 0.349218D+00 -0.456903 -1.052059 Vib (Bot) 3 0.306513D+00 -0.513551 -1.182494 Vib (Bot) 4 0.259649D+00 -0.585614 -1.348426 Vib (V=0) 0.202627D+01 0.306698 0.706199 Vib (V=0) 1 0.132273D+01 0.121471 0.279696 Vib (V=0) 2 0.110988D+01 0.045276 0.104252 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095681 0.000171023 0.000000647 2 6 -0.000095431 -0.000170815 -0.000000793 3 6 0.000136290 -0.000003439 0.000000634 4 6 -0.000109065 0.000133871 -0.000000112 5 6 -0.000109024 -0.000133632 0.000000296 6 6 0.000136361 0.000002927 -0.000000642 7 1 0.000021426 0.000033552 0.000000198 8 1 0.000021463 -0.000033582 -0.000000208 9 1 -0.000002004 -0.000012129 -0.000000456 10 1 -0.000002029 0.000012274 0.000000625 11 1 0.000023852 0.000011465 -0.000004814 12 1 0.000025070 0.000011611 0.000003152 13 1 0.000024953 -0.000011562 -0.000003278 14 1 0.000023820 -0.000011564 0.000004751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171023 RMS 0.000065449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114538 RMS 0.000028499 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26939 0.29183 Eigenvalues --- 0.31796 0.32278 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58808 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D24 D23 D27 D26 D22 1 -0.26685 -0.26684 -0.26684 -0.26683 -0.26418 D21 D25 D20 D19 D13 1 -0.26418 -0.26418 -0.26418 -0.26152 0.18979 Angle between quadratic step and forces= 52.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021140 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R2 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R3 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R6 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R7 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R8 2.94892 0.00011 0.00000 0.00052 0.00052 2.94943 R9 2.07753 0.00002 0.00000 0.00007 0.00007 2.07761 R10 2.07753 0.00002 0.00000 0.00007 0.00007 2.07759 R11 2.85531 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R12 2.07753 0.00002 0.00000 0.00007 0.00007 2.07759 R13 2.07753 0.00002 0.00000 0.00007 0.00007 2.07761 R14 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 A1 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A2 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A3 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A4 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A5 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A6 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A7 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A8 2.10017 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A9 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03322 A10 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A11 1.89018 0.00001 0.00000 0.00018 0.00018 1.89036 A12 1.89020 0.00001 0.00000 0.00019 0.00019 1.89039 A13 1.91625 0.00000 0.00000 -0.00004 -0.00004 1.91621 A14 1.91623 0.00000 0.00000 -0.00005 -0.00005 1.91618 A15 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A16 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A17 1.91623 0.00000 0.00000 -0.00005 -0.00005 1.91618 A18 1.91624 0.00000 0.00000 -0.00003 -0.00003 1.91621 A19 1.89020 0.00001 0.00000 0.00019 0.00019 1.89039 A20 1.89018 0.00001 0.00000 0.00018 0.00018 1.89036 A21 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A22 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A23 2.10017 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A24 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03322 D1 0.00011 0.00000 0.00000 0.00011 0.00011 0.00021 D2 -3.14151 0.00000 0.00000 0.00010 0.00010 -3.14141 D3 -3.14150 0.00000 0.00000 0.00009 0.00009 -3.14141 D4 0.00007 0.00000 0.00000 0.00008 0.00008 0.00015 D5 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D6 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D7 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D8 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 D10 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D11 -3.14155 0.00000 0.00000 0.00004 0.00004 -3.14152 D12 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 -0.00025 0.00000 0.00000 -0.00026 -0.00026 -0.00050 D14 2.15617 0.00000 0.00000 -0.00022 -0.00022 2.15595 D15 -2.15665 0.00000 0.00000 -0.00028 -0.00028 -2.15693 D16 3.14140 0.00000 0.00000 -0.00021 -0.00021 3.14119 D17 -0.98537 0.00000 0.00000 -0.00018 -0.00018 -0.98555 D18 0.98499 0.00000 0.00000 -0.00023 -0.00023 0.98476 D19 0.00034 0.00000 0.00000 0.00035 0.00035 0.00069 D20 2.14300 0.00001 0.00000 0.00050 0.00050 2.14350 D21 -2.14229 0.00000 0.00000 0.00020 0.00020 -2.14210 D22 -2.14230 0.00000 0.00000 0.00020 0.00020 -2.14210 D23 0.00036 0.00000 0.00000 0.00035 0.00035 0.00071 D24 1.99825 -0.00001 0.00000 0.00005 0.00005 1.99830 D25 2.14300 0.00001 0.00000 0.00050 0.00050 2.14350 D26 -1.99754 0.00001 0.00000 0.00065 0.00065 -1.99689 D27 0.00036 0.00000 0.00000 0.00035 0.00035 0.00071 D28 -0.00025 0.00000 0.00000 -0.00025 -0.00025 -0.00050 D29 3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14119 D30 -2.15667 0.00000 0.00000 -0.00027 -0.00027 -2.15693 D31 0.98498 0.00000 0.00000 -0.00022 -0.00022 0.98476 D32 2.15616 0.00000 0.00000 -0.00021 -0.00021 2.15595 D33 -0.98538 0.00000 0.00000 -0.00016 -0.00016 -0.98555 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.431689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3396 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.511 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5605 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0994 -DE/DX = 0.0 ! ! R11 R(5,6) 1.511 -DE/DX = -0.0001 ! ! R12 R(5,13) 1.0994 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0994 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.3106 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.3496 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3398 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.3106 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.3496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.3307 -DE/DX = 0.0 ! ! A9 A(4,3,10) 116.4924 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.4833 -DE/DX = 0.0 ! ! A11 A(3,4,11) 108.2994 -DE/DX = 0.0 ! ! A12 A(3,4,12) 108.3003 -DE/DX = 0.0 ! ! A13 A(5,4,11) 109.7928 -DE/DX = 0.0 ! ! A14 A(5,4,12) 109.7919 -DE/DX = 0.0 ! ! A15 A(11,4,12) 104.6005 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.4833 -DE/DX = 0.0 ! ! A17 A(4,5,13) 109.792 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.7926 -DE/DX = 0.0 ! ! A19 A(6,5,13) 108.3004 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.2993 -DE/DX = 0.0 ! ! A21 A(13,5,14) 104.6005 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,9) 120.3306 -DE/DX = 0.0 ! ! A24 A(5,6,9) 116.4925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0061 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.9952 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9948 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0016 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 179.9983 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9975 -DE/DX = 0.0 ! ! D8 D(8,1,6,9) -0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9978 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -179.9977 -DE/DX = 0.0 ! ! D12 D(7,2,3,10) -0.0009 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0141 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 123.5394 -DE/DX = 0.0 ! ! D15 D(2,3,4,12) -123.5671 -DE/DX = 0.0 ! ! D16 D(10,3,4,5) 179.989 -DE/DX = 0.0 ! ! D17 D(10,3,4,11) -56.4576 -DE/DX = 0.0 ! ! D18 D(10,3,4,12) 56.436 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0197 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 122.7848 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -122.7444 -DE/DX = 0.0 ! ! D22 D(11,4,5,6) -122.7446 -DE/DX = 0.0 ! ! D23 D(11,4,5,13) 0.0205 -DE/DX = 0.0 ! ! D24 D(11,4,5,14) 114.4913 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 122.7846 -DE/DX = 0.0 ! ! D26 D(12,4,5,13) -114.4504 -DE/DX = 0.0 ! ! D27 D(12,4,5,14) 0.0205 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0146 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 179.9885 -DE/DX = 0.0 ! ! D30 D(13,5,6,1) -123.5678 -DE/DX = 0.0 ! ! D31 D(13,5,6,9) 56.4353 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 123.5386 -DE/DX = 0.0 ! ! D33 D(14,5,6,9) -56.4583 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d)|C6H8|JED15|14-Dec- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-0.7532320244,0.1410969664,-0.04589 83582|C,-0.7526619405,1.6083345478,-0.0457744664|C,0.391723431,2.30461 12147,-0.0457723138|C,1.7554374303,1.6539899087,-0.045917134|C,1.75483 08061,0.0934906418,-0.0457263796|C,0.3906113375,-0.556069359,-0.045892 7822|H,-1.7099342162,2.1244817674,-0.0457044527|H,-1.7109054986,-0.374 3056654,-0.0459811067|H,0.3710137485,-1.6445800226,-0.0459586472|H,0.3 729730098,3.3931365717,-0.0457150915|H,2.3152597646,2.0259384631,-0.91 59162437|H,2.3155555063,2.0261340613,0.8238043901|H,2.3146763272,-0.27 90908001,-0.9154360777|H,2.3143476783,-0.2788908957,0.8242841635||Vers 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:14:05 2017.