Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10372. 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 15-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxo le\cyclohexadiene_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27121 0.72792 -0.08046 C 1.27121 -0.72792 0.08046 C 0.12093 -1.41899 0.04881 C -1.2021 -0.74782 -0.18476 C -1.2021 0.74781 0.18476 C 0.12093 1.41899 -0.04881 H 2.23556 1.20819 -0.22651 H 2.23556 -1.20818 0.22651 H 0.08761 -2.4997 0.15952 H -1.46178 -0.86584 -1.25961 H -2.00161 1.26631 -0.37921 H 0.0876 2.4997 -0.15951 H -2.0016 -1.26632 0.37921 H -1.46179 0.86583 1.25961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,13) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,14) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6066 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9902 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.403 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6066 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9902 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.403 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9053 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.398 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6714 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3634 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9758 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.3405 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5637 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.416 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9011 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3635 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4159 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5637 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3404 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.9759 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9011 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9053 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.398 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6714 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6669 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.1934 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.1935 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9462 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5619 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6522 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5855 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4951 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5621 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6525 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5853 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4949 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4294 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1472 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -146.5455 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3595 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0639 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 35.2434 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6684 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2919 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -88.0149 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0147 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.6088 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 151.302 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 156.292 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -80.0845 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 35.6087 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4292 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3598 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5452 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2437 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 98.1476 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -80.0635 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271205 0.727924 -0.080463 2 6 0 1.271208 -0.727919 0.080462 3 6 0 0.120932 -1.418992 0.048813 4 6 0 -1.202097 -0.747819 -0.184760 5 6 0 -1.202100 0.747814 0.184759 6 6 0 0.120926 1.418993 -0.048811 7 1 0 2.235555 1.208191 -0.226513 8 1 0 2.235560 -1.208182 0.226511 9 1 0 0.087613 -2.499699 0.159518 10 1 0 -1.461782 -0.865835 -1.259611 11 1 0 -2.001605 1.266309 -0.379211 12 1 0 0.087603 2.499700 -0.159511 13 1 0 -2.001601 -1.266317 0.379207 14 1 0 -1.461790 0.865830 1.259609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464710 0.000000 3 C 2.439075 1.342281 0.000000 4 C 2.881999 2.487564 1.501811 0.000000 5 C 2.487564 2.881999 2.542429 1.540605 0.000000 6 C 1.342282 2.439076 2.839664 2.542429 1.501810 7 H 1.087179 2.184656 3.383715 3.955398 3.492644 8 H 2.184656 1.087179 2.132526 3.492644 3.955398 9 H 3.446162 2.132217 1.086873 2.202490 3.494329 10 H 3.376341 3.046974 2.126720 1.112056 2.181170 11 H 3.330224 3.859993 3.449523 2.175715 1.107297 12 H 2.132218 3.446162 3.924367 3.494330 2.202490 13 H 3.859994 3.330225 2.153513 1.107297 2.175715 14 H 3.046978 3.376344 3.031740 2.181171 1.112056 6 7 8 9 10 6 C 0.000000 7 H 2.132527 0.000000 8 H 3.383715 2.458473 0.000000 9 H 3.924367 4.302455 2.507226 0.000000 10 H 3.031739 4.363390 3.999512 2.661590 0.000000 11 H 2.153512 4.240309 4.944044 4.340262 2.369082 12 H 1.086873 2.507226 4.302455 5.009568 3.864924 13 H 3.449523 4.944045 4.240310 2.436044 1.771303 14 H 2.126721 3.999516 4.363395 3.864924 3.056981 11 12 13 14 11 H 0.000000 12 H 2.436044 0.000000 13 H 2.643746 4.340262 0.000000 14 H 1.771303 2.661588 2.369083 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 -1.271204 0.727925 0.080463 2 6 0 -1.271209 -0.727918 -0.080462 3 6 0 -0.120934 -1.418992 -0.048813 4 6 0 1.202096 -0.747821 0.184760 5 6 0 1.202101 0.747812 -0.184759 6 6 0 -0.120924 1.418993 0.048811 7 1 0 -2.235554 1.208194 0.226513 8 1 0 -2.235562 -1.208179 -0.226511 9 1 0 -0.087616 -2.499699 -0.159518 10 1 0 1.461781 -0.865837 1.259611 11 1 0 2.001606 1.266307 0.379211 12 1 0 -0.087600 2.499700 0.159511 13 1 0 2.001599 -1.266319 -0.379207 14 1 0 1.461791 0.865828 -1.259609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833701 5.0088505 2.6464242 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402227785127 1.375579762491 0.152052990882 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 -2.402227785127 1.375579762491 0.152052990882 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 -2.402227785127 1.375579762491 0.152052990882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402227785127 1.375579762491 0.152052990882 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402236759237 -1.375564799978 -0.152051187053 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 -2.402236759237 -1.375564799978 -0.152051187053 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 -2.402236759237 -1.375564799978 -0.152051187053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402236759237 -1.375564799978 -0.152051187053 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228531710823 -2.681506119069 -0.092243244673 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 -0.228531710823 -2.681506119069 -0.092243244673 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 -0.228531710823 -2.681506119069 -0.092243244673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228531710823 -2.681506119069 -0.092243244673 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271632288681 -1.413175964712 0.349145757364 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 2.271632288681 -1.413175964712 0.349145757364 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 2.271632288681 -1.413175964712 0.349145757364 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271632288681 -1.413175964712 0.349145757364 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271641353119 1.413160800586 -0.349143953534 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 2.271641353119 1.413160800586 -0.349143953534 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 2.271641353119 1.413160800586 -0.349143953534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271641353119 1.413160800586 -0.349143953534 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228513929912 2.681508300151 0.092239379324 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 -0.228513929912 2.681508300151 0.092239379324 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 -0.228513929912 2.681508300151 0.092239379324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228513929912 2.681508300151 0.092239379324 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224584091112 2.283155052339 0.428047492590 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 -4.224584091112 2.283155052339 0.428047492590 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224599025189 -2.283128152545 -0.428043799034 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 -4.224599025189 -2.283128152545 -0.428043799034 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165570379132 -4.723746454598 -0.301445376214 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 -0.165570379132 -4.723746454598 -0.301445376214 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.762365551589 -1.636194473525 2.380319781022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.762365551589 -1.636194473525 2.380319781022 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.782488022035 2.392972536887 0.716604893629 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 3.782488022035 2.392972536887 0.716604893629 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165540132656 4.723748484395 0.301432062234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.165540132656 4.723748484395 0.301432062234 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782474713776 -2.392997000126 -0.716597420621 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 3.782474713776 -2.392997000126 -0.716597420621 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.762384600478 1.636178130358 -2.380316087466 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 2.762384600478 1.636178130358 -2.380316087466 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3756195888 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.417422439 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13412 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23695 0.26268 0.26644 0.34702 0.42522 Alpha virt. eigenvalues -- 0.48709 0.50161 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58820 0.60853 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65610 0.66084 0.71692 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85244 0.85691 0.86747 0.87674 Alpha virt. eigenvalues -- 0.90707 0.91016 0.93846 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04695 1.06102 1.07630 1.16826 1.23551 Alpha virt. eigenvalues -- 1.34782 1.36555 1.41142 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58328 1.62067 1.72417 1.75263 1.85144 Alpha virt. eigenvalues -- 1.87239 1.87536 1.93261 1.96220 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06394 2.16611 2.19668 2.21811 Alpha virt. eigenvalues -- 2.23965 2.33843 2.36179 2.39484 2.51284 Alpha virt. eigenvalues -- 2.54000 2.56758 2.61863 2.67866 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96031 3.20044 4.09493 4.16570 Alpha virt. eigenvalues -- 4.17131 4.36371 4.39079 4.62030 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.00049 -0.00100 0.11832 -0.10335 0.69208 2 2S -0.00012 -0.00018 0.00538 -0.00476 0.03440 3 2PX -0.00011 0.00000 -0.00024 0.00023 0.00010 4 2PY 0.00001 0.00004 -0.00004 0.00019 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00231 -0.00348 -0.00821 7 3PX 0.00013 0.00131 0.00160 -0.00236 -0.00130 8 3PY 0.00035 -0.00147 0.00025 -0.00019 -0.00070 9 3PZ 0.00001 -0.00014 -0.00018 0.00017 0.00010 10 4XX 0.00000 -0.00005 -0.00129 0.00115 -0.00650 11 4YY 0.00002 -0.00002 -0.00133 0.00116 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00129 0.00110 -0.00677 13 4XY 0.00004 -0.00001 -0.00007 0.00000 0.00007 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 16 2 C 1S 0.00049 0.00100 0.11666 0.10522 0.69190 17 2S -0.00012 0.00018 0.00531 0.00485 0.03439 18 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 19 2PY -0.00001 0.00004 0.00004 0.00019 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 -0.00280 0.00225 0.00352 -0.00820 22 3PX 0.00013 -0.00131 0.00156 0.00238 -0.00130 23 3PY -0.00035 -0.00147 -0.00024 -0.00019 0.00070 24 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 25 4XX 0.00000 0.00005 -0.00127 -0.00117 -0.00650 26 4YY 0.00002 0.00002 -0.00132 -0.00118 -0.00680 27 4ZZ -0.00010 0.00005 -0.00127 -0.00112 -0.00676 28 4XY -0.00004 -0.00001 0.00007 0.00001 -0.00007 29 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01566 0.01660 0.68634 0.69946 -0.11784 32 2S 0.00050 0.00063 0.03412 0.03488 -0.00634 33 2PX -0.00015 -0.00007 0.00010 0.00013 0.00021 34 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00515 -0.01012 -0.01145 0.00525 37 3PX 0.00192 0.00167 -0.00010 -0.00006 -0.00117 38 3PY 0.00123 0.00216 -0.00157 -0.00206 0.00155 39 3PZ 0.00025 0.00037 -0.00029 -0.00021 0.00010 40 4XX -0.00044 -0.00041 -0.00633 -0.00650 0.00090 41 4YY -0.00023 -0.00027 -0.00643 -0.00654 0.00098 42 4ZZ -0.00033 -0.00025 -0.00663 -0.00670 0.00100 43 4XY -0.00008 -0.00011 -0.00012 -0.00010 0.00002 44 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 45 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.70179 0.70224 -0.01559 -0.01685 0.00214 47 2S 0.03525 0.03579 -0.00099 -0.00094 0.00006 48 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 49 2PY -0.00004 0.00005 -0.00004 0.00012 0.00001 50 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 51 3S -0.01079 -0.01911 0.00261 0.00368 -0.00062 52 3PX 0.00093 0.00150 -0.00151 -0.00157 0.00027 53 3PY 0.00118 -0.00224 -0.00009 -0.00016 -0.00001 54 3PZ -0.00016 0.00088 0.00015 -0.00072 0.00013 55 4XX -0.00642 -0.00621 -0.00009 -0.00008 0.00004 56 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 57 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 58 4XY -0.00003 0.00001 -0.00014 -0.00012 0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 60 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 61 5 C 1S 0.70206 -0.70197 -0.01586 0.01660 0.00214 62 2S 0.03526 -0.03578 -0.00101 0.00092 0.00006 63 2PX -0.00006 0.00004 0.00020 -0.00012 0.00004 64 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01080 0.01910 0.00267 -0.00364 -0.00062 67 3PX 0.00093 -0.00150 -0.00154 0.00155 0.00027 68 3PY -0.00118 -0.00224 0.00009 -0.00016 0.00001 69 3PZ 0.00016 0.00088 -0.00014 -0.00072 -0.00013 70 4XX -0.00643 0.00621 -0.00009 0.00008 0.00004 71 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 73 4XY 0.00003 0.00001 0.00015 -0.00012 -0.00004 74 4XZ 0.00002 -0.00006 0.00004 -0.00002 -0.00002 75 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 76 6 C 1S 0.01566 -0.01660 0.69736 -0.68847 -0.11787 77 2S 0.00050 -0.00063 0.03467 -0.03433 -0.00634 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY 0.00014 -0.00001 -0.00009 0.00012 0.00021 80 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 -0.00515 -0.01030 0.01129 0.00525 82 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 83 3PY -0.00123 0.00216 0.00160 -0.00204 -0.00155 84 3PZ -0.00025 0.00037 0.00029 -0.00021 -0.00010 85 4XX -0.00044 0.00041 -0.00643 0.00640 0.00090 86 4YY -0.00023 0.00027 -0.00653 0.00644 0.00098 87 4ZZ -0.00033 0.00025 -0.00673 0.00659 0.00100 88 4XY 0.00008 -0.00011 0.00012 -0.00010 -0.00002 89 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 90 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 0.00040 0.00053 -0.00051 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00006 -0.00001 -0.00032 94 2S 0.00011 -0.00040 0.00052 0.00052 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00003 96 2S 0.00035 0.00029 0.00105 0.00098 0.00009 97 10 H 1S -0.00007 0.00025 -0.00020 -0.00011 0.00001 98 2S 0.00205 0.00191 0.00016 0.00052 -0.00008 99 11 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 100 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 101 12 H 1S -0.00008 0.00004 -0.00029 0.00029 0.00003 102 2S 0.00035 -0.00029 0.00107 -0.00097 0.00009 103 13 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 104 2S 0.00177 0.00206 0.00039 -0.00010 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 106 2S 0.00205 -0.00191 0.00016 -0.00051 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 1 1 C 1S -0.69427 -0.09458 0.10665 -0.07113 -0.08167 2 2S -0.03508 0.18048 -0.20837 0.14127 0.16626 3 2PX -0.00019 0.05321 0.00148 0.06320 0.01276 4 2PY 0.00030 -0.02130 0.04048 0.08253 0.10010 5 2PZ 0.00003 -0.00607 0.00474 0.00072 0.01325 6 3S 0.01776 0.11776 -0.15102 0.09260 0.12215 7 3PX 0.00407 0.00427 0.01017 -0.01017 -0.02883 8 3PY -0.00310 -0.00420 0.00770 0.01913 0.02990 9 3PZ -0.00057 -0.00032 0.00006 0.00161 0.00663 10 4XX 0.00622 0.00286 0.00108 0.00650 0.00382 11 4YY 0.00607 0.00287 -0.00517 -0.00716 -0.00766 12 4ZZ 0.00650 -0.01027 0.01054 -0.00639 -0.00662 13 4XY -0.00016 0.00053 0.00090 0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 -0.00108 -0.00079 15 4YZ -0.00006 0.00143 -0.00213 -0.00023 -0.00007 16 2 C 1S 0.69444 -0.09458 0.10666 0.07111 0.08167 17 2S 0.03508 0.18048 -0.20840 -0.14122 -0.16626 18 2PX 0.00019 0.05321 0.00147 -0.06320 -0.01276 19 2PY 0.00030 0.02130 -0.04046 0.08254 0.10010 20 2PZ 0.00003 0.00607 -0.00474 0.00072 0.01326 21 3S -0.01776 0.11776 -0.15104 -0.09257 -0.12215 22 3PX -0.00407 0.00427 0.01017 0.01017 0.02883 23 3PY -0.00310 0.00420 -0.00770 0.01913 0.02990 24 3PZ -0.00057 0.00032 -0.00006 0.00161 0.00663 25 4XX -0.00622 0.00286 0.00107 -0.00650 -0.00382 26 4YY -0.00607 0.00287 -0.00517 0.00716 0.00766 27 4ZZ -0.00650 -0.01027 0.01054 0.00639 0.00662 28 4XY -0.00016 -0.00053 -0.00090 0.00511 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 -0.00108 -0.00079 30 4YZ 0.00006 0.00143 -0.00213 0.00023 0.00007 31 3 C 1S -0.10467 -0.09345 0.01373 0.12703 0.01629 32 2S -0.00569 0.17796 -0.02670 -0.24752 -0.03184 33 2PX 0.00014 -0.00901 0.11130 0.01548 0.17694 34 2PY -0.00015 0.05393 -0.01227 -0.01929 -0.00991 35 2PZ 0.00001 0.00480 0.00837 -0.00447 0.02485 36 3S 0.00857 0.11453 -0.02391 -0.19631 -0.04512 37 3PX -0.00106 0.00190 0.01987 -0.00160 0.04358 38 3PY 0.00328 0.00372 -0.00461 0.00224 -0.00773 39 3PZ 0.00016 0.00039 0.00141 -0.00040 0.00630 40 4XX 0.00067 0.00322 0.00218 -0.00281 0.00229 41 4YY 0.00078 0.00207 -0.00012 -0.00072 -0.00003 42 4ZZ 0.00089 -0.00995 0.00166 0.01209 0.00186 43 4XY 0.00005 -0.00092 0.00963 0.00153 0.00825 44 4XZ -0.00003 0.00143 0.00122 -0.00184 0.00178 45 4YZ -0.00001 0.00130 0.00062 -0.00177 0.00138 46 4 C 1S 0.00158 -0.08891 -0.11036 0.06495 -0.09969 47 2S 0.00028 0.16585 0.21366 -0.12523 0.20104 48 2PX 0.00004 -0.03812 0.02305 0.04490 0.01753 49 2PY 0.00000 0.01953 0.03977 0.06589 -0.09942 50 2PZ -0.00002 -0.01078 -0.00825 0.00042 0.02963 51 3S -0.00343 0.13042 0.18389 -0.10937 0.19907 52 3PX 0.00111 -0.00741 0.01053 0.00691 0.01096 53 3PY -0.00059 0.00398 0.00529 0.01485 -0.03773 54 3PZ 0.00049 0.00117 -0.00155 -0.00203 0.01322 55 4XX 0.00009 0.00180 -0.00533 -0.00610 -0.00042 56 4YY 0.00005 0.00131 0.00352 0.00675 -0.01030 57 4ZZ 0.00004 -0.00319 0.00002 0.00075 0.00399 58 4XY 0.00001 0.00046 -0.00175 -0.00408 -0.00252 59 4XZ -0.00002 0.00095 -0.00126 -0.00099 -0.00146 60 4YZ 0.00004 -0.00087 -0.00150 -0.00243 0.00407 61 5 C 1S -0.00158 -0.08891 -0.11037 -0.06493 0.09969 62 2S -0.00028 0.16585 0.21369 0.12518 -0.20104 63 2PX -0.00004 -0.03812 0.02304 -0.04491 -0.01753 64 2PY 0.00000 -0.01953 -0.03976 0.06590 -0.09942 65 2PZ -0.00002 0.01078 0.00825 0.00042 0.02963 66 3S 0.00343 0.13042 0.18391 0.10932 -0.19907 67 3PX -0.00111 -0.00741 0.01052 -0.00691 -0.01096 68 3PY -0.00059 -0.00398 -0.00529 0.01486 -0.03773 69 3PZ 0.00049 -0.00117 0.00155 -0.00203 0.01322 70 4XX -0.00009 0.00180 -0.00533 0.00610 0.00042 71 4YY -0.00005 0.00131 0.00352 -0.00675 0.01030 72 4ZZ -0.00004 -0.00319 0.00002 -0.00075 -0.00399 73 4XY 0.00001 -0.00046 0.00175 -0.00408 -0.00252 74 4XZ -0.00002 -0.00095 0.00126 -0.00099 -0.00146 75 4YZ -0.00004 -0.00087 -0.00149 0.00243 -0.00407 76 6 C 1S 0.10464 -0.09345 0.01371 -0.12703 -0.01629 77 2S 0.00569 0.17796 -0.02665 0.24752 0.03184 78 2PX -0.00014 -0.00901 0.11130 -0.01551 -0.17694 79 2PY -0.00015 -0.05393 0.01227 -0.01929 -0.00991 80 2PZ 0.00001 -0.00480 -0.00838 -0.00446 0.02485 81 3S -0.00857 0.11452 -0.02387 0.19632 0.04512 82 3PX 0.00106 0.00190 0.01987 0.00160 -0.04358 83 3PY 0.00328 -0.00372 0.00461 0.00224 -0.00773 84 3PZ 0.00016 -0.00039 -0.00141 -0.00040 0.00630 85 4XX -0.00067 0.00322 0.00218 0.00281 -0.00229 86 4YY -0.00078 0.00207 -0.00012 0.00072 0.00003 87 4ZZ -0.00089 -0.00995 0.00166 -0.01209 -0.00186 88 4XY 0.00005 0.00092 -0.00963 0.00153 0.00825 89 4XZ -0.00003 -0.00143 -0.00122 -0.00184 0.00178 90 4YZ 0.00001 0.00130 0.00062 0.00177 -0.00138 91 7 H 1S 0.00031 0.03718 -0.06377 0.03935 0.07810 92 2S -0.00038 0.00395 -0.01384 0.00178 0.02240 93 8 H 1S -0.00031 0.03718 -0.06378 -0.03934 -0.07810 94 2S 0.00038 0.00395 -0.01384 -0.00178 -0.02240 95 9 H 1S 0.00007 0.03729 -0.00383 -0.07613 -0.00677 96 2S 0.00029 0.00380 -0.00142 -0.01651 -0.00275 97 10 H 1S 0.00010 0.04226 0.06652 -0.03890 0.09245 98 2S -0.00014 0.00201 0.01521 -0.00591 0.03349 99 11 H 1S -0.00008 0.03979 0.07055 0.04055 -0.09370 100 2S -0.00012 0.00520 0.01518 0.00874 -0.03607 101 12 H 1S -0.00007 0.03729 -0.00381 0.07613 0.00677 102 2S -0.00029 0.00380 -0.00141 0.01651 0.00274 103 13 H 1S 0.00008 0.03979 0.07054 -0.04056 0.09370 104 2S 0.00012 0.00520 0.01518 -0.00874 0.03607 105 14 H 1S -0.00010 0.04226 0.06653 0.03888 -0.09245 106 2S 0.00014 0.00201 0.01521 0.00591 -0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41872 1 1 C 1S 0.05624 0.00478 0.06180 -0.02902 0.00819 2 2S -0.11642 -0.01024 -0.12993 0.05752 -0.01419 3 2PX 0.13642 0.20003 0.08285 -0.10281 -0.15391 4 2PY 0.13946 -0.10372 -0.06512 0.02288 -0.22437 5 2PZ 0.00524 -0.02179 0.00182 0.06830 -0.02153 6 3S -0.09320 -0.01650 -0.11753 0.09076 -0.02049 7 3PX 0.05175 0.06984 0.05227 -0.01961 -0.05796 8 3PY 0.03491 -0.03245 -0.02400 0.00311 -0.08182 9 3PZ -0.00016 -0.00618 0.00155 0.03028 -0.00839 10 4XX 0.00311 -0.00260 -0.00506 0.00385 -0.00088 11 4YY -0.00407 -0.00195 0.00928 -0.00362 0.00341 12 4ZZ 0.00442 -0.00021 0.00407 -0.00302 0.00086 13 4XY 0.00665 -0.00155 0.00956 -0.00953 -0.00234 14 4XZ 0.00087 0.00043 0.00381 0.00150 -0.00069 15 4YZ -0.00218 -0.00088 -0.00014 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3 C 1S 0.05984 -0.05418 -0.01269 -0.00389 -0.04817 32 2S 0.07967 0.15248 -0.01963 0.19185 0.07415 33 2PX 0.15935 -0.29344 0.30356 -0.41229 -0.17710 34 2PY -0.20628 0.20717 -0.06051 0.18931 0.08329 35 2PZ -0.00646 0.00995 0.01992 -0.01454 -0.00177 36 3S -3.00316 1.35301 -0.16002 0.73252 1.78486 37 3PX 0.05476 -0.58143 1.00610 -1.43734 0.16992 38 3PY -1.22190 0.56776 -0.00257 0.05646 0.85168 39 3PZ -0.16894 0.05268 0.07943 -0.22495 0.09923 40 4XX -0.21566 0.68300 0.29623 0.13861 0.62307 41 4YY -0.23364 -0.34926 -0.40767 0.04559 -0.50563 42 4ZZ 0.39464 -0.41665 -0.00539 -0.09941 -0.22901 43 4XY 0.03757 -0.42098 0.68195 -0.68652 0.05442 44 4XZ 0.00399 -0.05520 0.10103 -0.02794 0.13915 45 4YZ -0.10762 -0.00881 -0.01541 -0.08053 -0.01791 46 4 C 1S 0.01123 0.01256 0.04064 0.00200 0.04644 47 2S -0.19409 -0.01803 -0.10952 0.00235 0.02302 48 2PX -0.11363 0.07552 0.20458 -0.12037 0.13439 49 2PY -0.23120 0.09806 0.09655 -0.14955 0.06513 50 2PZ 0.03779 0.01891 0.03742 0.00372 0.02638 51 3S 0.75300 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-0.06199 -0.18079 0.00715 0.29052 92 2S -0.38766 -0.07420 0.10632 0.01240 0.09936 93 8 H 1S -0.09958 -0.06198 -0.18079 -0.00715 -0.29052 94 2S 0.38766 -0.07422 0.10632 -0.01240 -0.09936 95 9 H 1S 0.15187 0.16003 0.21714 -0.04079 0.22389 96 2S -0.31243 0.03310 -0.09607 -0.00755 0.03994 97 10 H 1S -0.07825 -0.01100 -0.00522 -0.03292 0.01153 98 2S 0.03986 0.05793 -0.00895 0.00768 0.02600 99 11 H 1S 0.10641 -0.08066 -0.07923 0.01899 0.03158 100 2S 0.03535 0.00370 -0.01538 -0.02217 -0.12840 101 12 H 1S -0.15186 0.16004 0.21714 0.04079 -0.22389 102 2S 0.31244 0.03308 -0.09606 0.00755 -0.03994 103 13 H 1S -0.10641 -0.08065 -0.07923 -0.01899 -0.03159 104 2S -0.03534 0.00370 -0.01538 0.02217 0.12840 105 14 H 1S 0.07825 -0.01101 -0.00522 0.03292 -0.01153 106 2S -0.03986 0.05793 -0.00895 -0.00768 -0.02600 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16570 4.17131 4.36371 4.39079 1 1 C 1S -0.26886 0.14337 0.19142 0.08647 0.24383 2 2S 1.78597 -0.95059 -1.03596 -0.44281 -1.42764 3 2PX 0.01784 -0.10158 0.15715 0.15347 0.11874 4 2PY -0.03941 -0.14692 0.06953 0.10594 -0.06539 5 2PZ -0.00564 -0.00247 -0.00428 -0.00537 -0.02453 6 3S 0.60026 -0.35692 -0.90289 -0.74337 -1.74794 7 3PX -0.03714 0.03797 -0.24608 -0.23490 -0.34943 8 3PY 0.01699 0.14290 -0.04487 -0.03078 0.16192 9 3PZ 0.00815 -0.00066 0.03341 0.02566 0.04598 10 4XX -1.07706 0.45075 0.82012 0.45131 1.00441 11 4YY -0.95434 0.63185 0.64974 0.35833 1.15942 12 4ZZ -1.03960 0.56866 0.73393 0.30042 0.90413 13 4XY 0.00668 -0.05383 0.07808 0.12359 0.10720 14 4XZ 0.00892 -0.00126 -0.00380 -0.01385 0.00876 15 4YZ 0.01474 0.01805 -0.01870 -0.00941 0.02277 16 2 C 1S -0.26886 -0.14337 0.19142 0.08647 -0.24383 17 2S 1.78596 0.95059 -1.03597 -0.44280 1.42764 18 2PX 0.01784 0.10158 0.15715 0.15347 -0.11874 19 2PY 0.03941 -0.14692 -0.06953 -0.10595 -0.06538 20 2PZ 0.00564 -0.00247 0.00428 0.00537 -0.02453 21 3S 0.60025 0.35691 -0.90289 -0.74336 1.74795 22 3PX -0.03714 -0.03797 -0.24607 -0.23489 0.34944 23 3PY -0.01699 0.14290 0.04487 0.03079 0.16192 24 3PZ -0.00815 -0.00066 -0.03341 -0.02566 0.04598 25 4XX -1.07705 -0.45075 0.82012 0.45130 -1.00441 26 4YY -0.95433 -0.63185 0.64974 0.35832 -1.15942 27 4ZZ -1.03959 -0.56866 0.73394 0.30041 -0.90413 28 4XY -0.00668 -0.05383 -0.07808 -0.12359 0.10720 29 4XZ -0.00892 -0.00126 0.00380 0.01385 0.00876 30 4YZ 0.01475 -0.01805 -0.01869 -0.00941 -0.02277 31 3 C 1S -0.16088 -0.29555 -0.13845 -0.26720 0.05309 32 2S 1.13906 1.82638 0.78111 1.55316 -0.20455 33 2PX -0.08437 -0.01638 0.17215 0.03285 -0.17192 34 2PY 0.06925 -0.04816 -0.06424 -0.14179 0.07192 35 2PZ 0.00122 -0.00952 0.00281 -0.01214 -0.01318 36 3S 0.21849 0.92584 0.64623 1.75741 -0.49671 37 3PX -0.00098 -0.00708 -0.23906 0.07668 0.29168 38 3PY -0.06470 0.08793 0.13448 0.38679 -0.17295 39 3PZ 0.01154 0.00377 0.01990 0.05661 0.02450 40 4XX -0.56045 -1.14348 -0.54857 -1.27938 0.26082 41 4YY -0.63416 -1.14073 -0.56493 -1.03617 0.20625 42 4ZZ -0.62108 -1.14577 -0.50519 -1.00088 0.17269 43 4XY -0.02984 0.02961 0.16088 0.00759 -0.14299 44 4XZ 0.00874 -0.00426 0.01757 -0.02204 -0.01271 45 4YZ 0.00425 -0.00611 0.02705 -0.01575 0.00510 46 4 C 1S -0.10920 -0.10173 -0.26802 0.21111 0.25157 47 2S 0.65505 0.47936 1.46598 -1.14484 -1.35275 48 2PX -0.04870 -0.05336 0.01454 -0.09647 -0.02201 49 2PY 0.00695 -0.06341 0.02083 -0.03426 0.06111 50 2PZ -0.00103 -0.02264 -0.00843 -0.00719 -0.01442 51 3S 0.37518 0.49133 1.04336 -1.31504 -1.70457 52 3PX 0.07369 0.07360 0.01542 0.23969 0.01034 53 3PY -0.07788 0.08861 -0.09999 0.06728 -0.11131 54 3PZ -0.06354 0.06806 0.02998 -0.05084 0.00411 55 4XX -0.37983 -0.24187 -0.99024 0.92794 0.91067 56 4YY -0.36668 -0.38545 -0.88887 0.76204 1.08006 57 4ZZ -0.42390 -0.39043 -1.04284 0.77953 0.93635 58 4XY 0.04470 0.08146 0.02233 0.11039 0.00122 59 4XZ 0.01354 0.02401 0.01691 0.03964 -0.00470 60 4YZ -0.00638 0.02840 -0.02393 0.06215 -0.05245 61 5 C 1S -0.10921 0.10172 -0.26802 0.21111 -0.25157 62 2S 0.65506 -0.47934 1.46599 -1.14482 1.35276 63 2PX -0.04870 0.05336 0.01454 -0.09647 0.02201 64 2PY -0.00695 -0.06341 -0.02083 0.03426 0.06111 65 2PZ 0.00103 -0.02264 0.00843 0.00719 -0.01442 66 3S 0.37518 -0.49132 1.04336 -1.31503 1.70458 67 3PX 0.07369 -0.07360 0.01542 0.23969 -0.01034 68 3PY 0.07788 0.08861 0.10000 -0.06728 -0.11131 69 3PZ 0.06354 0.06806 -0.02998 0.05085 0.00411 70 4XX -0.37983 0.24186 -0.99024 0.92793 -0.91068 71 4YY -0.36669 0.38544 -0.88887 0.76203 -1.08007 72 4ZZ -0.42390 0.39042 -1.04284 0.77952 -0.93636 73 4XY -0.04470 0.08146 -0.02233 -0.11039 0.00122 74 4XZ -0.01354 0.02400 -0.01691 -0.03964 -0.00470 75 4YZ -0.00638 -0.02840 -0.02393 0.06215 0.05245 76 6 C 1S -0.16088 0.29554 -0.13845 -0.26721 -0.05309 77 2S 1.13907 -1.82637 0.78112 1.55316 0.20454 78 2PX -0.08437 0.01638 0.17215 0.03285 0.17192 79 2PY -0.06925 -0.04816 0.06423 0.14179 0.07192 80 2PZ -0.00122 -0.00952 -0.00281 0.01213 -0.01318 81 3S 0.21849 -0.92584 0.64624 1.75741 0.49669 82 3PX -0.00098 0.00707 -0.23906 0.07668 -0.29168 83 3PY 0.06470 0.08793 -0.13448 -0.38679 -0.17294 84 3PZ -0.01154 0.00377 -0.01990 -0.05661 0.02450 85 4XX -0.56045 1.14348 -0.54858 -1.27938 -0.26081 86 4YY -0.63416 1.14072 -0.56494 -1.03617 -0.20624 87 4ZZ -0.62109 1.14576 -0.50519 -1.00088 -0.17268 88 4XY 0.02984 0.02960 -0.16089 -0.00759 -0.14299 89 4XZ -0.00874 -0.00426 -0.01757 0.02204 -0.01271 90 4YZ 0.00425 0.00611 0.02705 -0.01575 -0.00510 91 7 H 1S 0.12416 -0.05411 -0.07379 -0.03068 -0.07095 92 2S -0.23414 0.08889 0.08401 0.04322 0.13599 93 8 H 1S 0.12416 0.05411 -0.07380 -0.03068 0.07095 94 2S -0.23414 -0.08889 0.08401 0.04322 -0.13599 95 9 H 1S 0.08173 0.12136 0.07267 0.07890 -0.02867 96 2S -0.14574 -0.20301 -0.08890 -0.14041 0.00941 97 10 H 1S 0.06053 0.02621 0.09167 -0.00658 -0.01737 98 2S -0.11491 -0.19257 -0.31350 0.20058 0.29511 99 11 H 1S 0.02632 -0.02694 0.07566 -0.03952 0.02452 100 2S -0.16206 0.09951 -0.26459 0.15524 -0.27028 101 12 H 1S 0.08173 -0.12136 0.07267 0.07890 0.02867 102 2S -0.14574 0.20301 -0.08890 -0.14041 -0.00940 103 13 H 1S 0.02632 0.02694 0.07566 -0.03952 -0.02452 104 2S -0.16206 -0.09951 -0.26459 0.15524 0.27028 105 14 H 1S 0.06053 -0.02621 0.09167 -0.00658 0.01737 106 2S -0.11491 0.19257 -0.31350 0.20057 -0.29511 106 V Eigenvalues -- 4.62030 1 1 C 1S 0.20042 2 2S -1.05628 3 2PX 0.16020 4 2PY -0.02017 5 2PZ -0.00736 6 3S -2.26646 7 3PX -0.67337 8 3PY 0.40414 9 3PZ 0.07397 10 4XX 0.85263 11 4YY 1.00354 12 4ZZ 0.70186 13 4XY 0.15702 14 4XZ 0.00581 15 4YZ 0.03659 16 2 C 1S -0.20042 17 2S 1.05628 18 2PX -0.16020 19 2PY -0.02017 20 2PZ -0.00736 21 3S 2.26646 22 3PX 0.67337 23 3PY 0.40413 24 3PZ 0.07397 25 4XX -0.85263 26 4YY -1.00354 27 4ZZ -0.70186 28 4XY 0.15701 29 4XZ 0.00581 30 4YZ -0.03659 31 3 C 1S 0.16906 32 2S -0.92146 33 2PX -0.08600 34 2PY 0.12302 35 2PZ 0.00989 36 3S -2.13743 37 3PX -0.06484 38 3PY -0.63126 39 3PZ -0.06439 40 4XX 0.95365 41 4YY 0.66619 42 4ZZ 0.59256 43 4XY -0.01992 44 4XZ 0.05757 45 4YZ -0.00375 46 4 C 1S -0.25036 47 2S 1.24744 48 2PX 0.06454 49 2PY -0.01955 50 2PZ 0.04236 51 3S 2.67235 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0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70645 49 2PY 0.69337 50 2PZ 0.70841 51 3S 0.59896 52 3PX 0.30010 53 3PY 0.25673 54 3PZ 0.33748 55 4XX 0.00061 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70645 64 2PY 0.69337 65 2PZ 0.70841 66 3S 0.59896 67 3PX 0.30010 68 3PY 0.25673 69 3PZ 0.33748 70 4XX 0.00061 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00980 74 4XZ 0.00712 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74659 79 2PY 0.73950 80 2PZ 0.56640 81 3S 0.52844 82 3PX 0.17775 83 3PY 0.23346 84 3PZ 0.41766 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34367 93 8 H 1S 0.53372 94 2S 0.34367 95 9 H 1S 0.53325 96 2S 0.34186 97 10 H 1S 0.52383 98 2S 0.32857 99 11 H 1S 0.52697 100 2S 0.33317 101 12 H 1S 0.53325 102 2S 0.34186 103 13 H 1S 0.52697 104 2S 0.33317 105 14 H 1S 0.52383 106 2S 0.32857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825977 0.429181 -0.031666 -0.028922 -0.030649 0.670240 2 C 0.429181 4.825977 0.670240 -0.030649 -0.028922 -0.031666 3 C -0.031666 0.670240 4.922837 0.372522 -0.028676 -0.037676 4 C -0.028922 -0.030649 0.372522 5.040168 0.362534 -0.028676 5 C -0.030649 -0.028922 -0.028676 0.362534 5.040169 0.372522 6 C 0.670240 -0.031666 -0.037676 -0.028676 0.372522 4.922836 7 H 0.361992 -0.049162 0.006189 -0.000089 0.006349 -0.049846 8 H -0.049162 0.361992 -0.049846 0.006349 -0.000089 0.006189 9 H 0.005227 -0.035668 0.361651 -0.055433 0.004288 0.000227 10 H 0.003191 -0.006254 -0.041579 0.360141 -0.035410 0.001170 11 H 0.002300 0.000788 0.003501 -0.032531 0.365525 -0.030322 12 H -0.035668 0.005227 0.000227 0.004288 -0.055433 0.361651 13 H 0.000788 0.002300 -0.030322 0.365525 -0.032531 0.003501 14 H -0.006254 0.003191 0.001170 -0.035410 0.360140 -0.041579 7 8 9 10 11 12 1 C 0.361992 -0.049162 0.005227 0.003191 0.002300 -0.035668 2 C -0.049162 0.361992 -0.035668 -0.006254 0.000788 0.005227 3 C 0.006189 -0.049846 0.361651 -0.041579 0.003501 0.000227 4 C -0.000089 0.006349 -0.055433 0.360141 -0.032531 0.004288 5 C 0.006349 -0.000089 0.004288 -0.035410 0.365525 -0.055433 6 C -0.049846 0.006189 0.000227 0.001170 -0.030322 0.361651 7 H 0.615754 -0.005758 -0.000167 0.000013 -0.000145 -0.007566 8 H -0.005758 0.615754 -0.007566 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007566 0.604642 0.002233 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002233 0.609698 -0.009100 -0.000052 11 H -0.000145 0.000009 -0.000150 -0.009100 0.600982 -0.004142 12 H -0.007566 -0.000167 0.000012 -0.000052 -0.004142 0.604642 13 H 0.000009 -0.000145 -0.004142 -0.037872 0.001296 -0.000150 14 H -0.000180 0.000013 -0.000052 0.006398 -0.037872 0.002233 13 14 1 C 0.000788 -0.006254 2 C 0.002300 0.003191 3 C -0.030322 0.001170 4 C 0.365525 -0.035410 5 C -0.032531 0.360140 6 C 0.003501 -0.041579 7 H 0.000009 -0.000180 8 H -0.000145 0.000013 9 H -0.004142 -0.000052 10 H -0.037872 0.006398 11 H 0.001296 -0.037872 12 H -0.000150 0.002233 13 H 0.600982 -0.009100 14 H -0.009100 0.609698 Mulliken charges: 1 1 C -0.116576 2 C -0.116576 3 C -0.118573 4 C -0.299817 5 C -0.299818 6 C -0.118572 7 H 0.122606 8 H 0.122606 9 H 0.124897 10 H 0.147603 11 H 0.139860 12 H 0.124897 13 H 0.139860 14 H 0.147603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006030 2 C 0.006031 3 C 0.006324 4 C -0.012354 5 C -0.012355 6 C 0.006324 Electronic spatial extent (au): = 510.8884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7568 ZZ= -38.5360 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0651 ZZ= -2.7142 XY= 0.0000 XZ= 0.0000 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6528 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6966 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9714 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9492 YYYY= -298.6251 ZZZZ= -58.1589 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7696 ZZZX= 0.0000 ZZZY= -1.5742 XXYY= -104.0313 XXZZ= -65.0902 YYZZ= -66.6055 XXYZ= 2.9590 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183756195888D+02 E-N=-9.765358957046D+02 KE= 2.310712319072D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186316 15.882195 2 O -10.186116 15.887969 3 O -10.180665 15.878401 4 O -10.180662 15.878964 5 O -10.178187 15.878754 6 O -10.177866 15.886296 7 O -0.830332 1.424495 8 O -0.735721 1.479407 9 O -0.735373 1.570461 10 O -0.612209 1.435754 11 O -0.584460 1.399981 12 O -0.500038 0.935353 13 O -0.478333 1.209553 14 O -0.440846 1.000979 15 O -0.418721 1.378059 16 O -0.408697 1.207503 17 O -0.383877 1.203019 18 O -0.363573 1.065295 19 O -0.329082 1.375271 20 O -0.311836 1.341005 21 O -0.300702 1.026257 22 O -0.203254 1.190645 23 V -0.017216 1.267660 24 V 0.088376 1.113809 25 V 0.097549 1.113548 26 V 0.134117 0.915302 27 V 0.137014 1.050514 28 V 0.149962 1.000529 29 V 0.168557 1.266009 30 V 0.174849 1.226419 31 V 0.194427 1.177218 32 V 0.216008 1.086259 33 V 0.236955 1.438318 34 V 0.262676 1.660682 35 V 0.266439 1.448155 36 V 0.347024 1.431905 37 V 0.425217 1.886472 38 V 0.487089 1.512799 39 V 0.501607 1.713128 40 V 0.528904 1.953613 41 V 0.547223 1.768995 42 V 0.584234 2.162193 43 V 0.588203 1.974582 44 V 0.608530 2.151866 45 V 0.610811 2.059659 46 V 0.637013 2.108616 47 V 0.648291 2.478320 48 V 0.656104 2.009283 49 V 0.660845 2.312408 50 V 0.716917 2.239089 51 V 0.732903 2.198504 52 V 0.767229 2.558065 53 V 0.832923 2.604731 54 V 0.852441 2.738841 55 V 0.856912 2.494021 56 V 0.867466 2.719622 57 V 0.876745 2.633550 58 V 0.907074 2.702684 59 V 0.910155 2.464756 60 V 0.938459 2.609109 61 V 0.944771 2.675845 62 V 0.968007 2.497476 63 V 1.046953 2.081348 64 V 1.061018 2.261230 65 V 1.076304 2.200203 66 V 1.168257 2.278620 67 V 1.235507 2.286518 68 V 1.347821 2.475573 69 V 1.365549 2.406471 70 V 1.411425 2.460079 71 V 1.495044 2.629076 72 V 1.515413 2.709087 73 V 1.583279 2.714519 74 V 1.620667 2.786868 75 V 1.724166 3.066734 76 V 1.752630 2.802879 77 V 1.851445 3.071492 78 V 1.872385 3.152838 79 V 1.875361 3.142588 80 V 1.932615 3.326752 81 V 1.962197 3.505054 82 V 2.009110 3.468237 83 V 2.042854 3.295374 84 V 2.063942 3.407122 85 V 2.166105 3.491652 86 V 2.196680 3.570160 87 V 2.218114 3.541148 88 V 2.239648 3.489113 89 V 2.338431 3.662005 90 V 2.361791 3.714678 91 V 2.394836 3.749273 92 V 2.512843 3.905915 93 V 2.539995 4.147493 94 V 2.567583 3.887470 95 V 2.618634 4.105409 96 V 2.678657 4.283604 97 V 2.691525 4.611968 98 V 2.749294 4.434000 99 V 2.960312 4.843823 100 V 3.200444 4.949993 101 V 4.094933 10.158867 102 V 4.165702 10.207409 103 V 4.171305 10.224817 104 V 4.363709 10.191276 105 V 4.390787 10.252976 106 V 4.620299 10.358448 Total kinetic energy from orbitals= 2.310712319072D+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 -0.001092593 -0.000077363 -0.001530256 2 6 -0.001092252 0.000077779 0.001530197 3 6 0.001481741 -0.004607468 0.003887705 4 6 -0.008397712 -0.000073031 -0.004640837 5 6 -0.008398552 0.000073318 0.004640729 6 6 0.001482430 0.004606773 -0.003887686 7 1 -0.001289496 0.003306565 0.000439263 8 1 -0.001289412 -0.003306590 -0.000439151 9 1 0.004402242 -0.001346905 -0.000326326 10 1 0.000443071 0.000080129 0.005050533 11 1 0.004452712 -0.002303439 0.004573298 12 1 0.004402217 0.001347150 0.000326185 13 1 0.004452400 0.002303257 -0.004573066 14 1 0.000443205 -0.000080173 -0.005050589 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398552 RMS 0.003380570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006622850 RMS 0.002402608 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09483 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27767 0.31022 0.31651 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35141 Eigenvalues --- 0.35141 0.35176 0.35177 0.35487 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.16870801D-03 EMin= 5.33750284D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02478167 RMS(Int)= 0.00052375 Iteration 2 RMS(Cart)= 0.00054374 RMS(Int)= 0.00025712 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76790 0.00396 0.00000 0.01207 0.01215 2.78005 R2 2.53654 -0.00177 0.00000 -0.00273 -0.00266 2.53388 R3 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R4 2.53654 -0.00177 0.00000 -0.00273 -0.00266 2.53388 R5 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R6 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R7 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R8 2.91132 0.00332 0.00000 0.01026 0.01007 2.92139 R9 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R10 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R11 2.83801 0.00594 0.00000 0.01763 0.01763 2.85564 R12 2.09249 -0.00662 0.00000 -0.02001 -0.02001 2.07248 R13 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R14 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 A1 2.10498 0.00167 0.00000 0.00535 0.00523 2.11022 A2 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A3 2.13634 -0.00443 0.00000 -0.02483 -0.02496 2.11138 A4 2.10498 0.00167 0.00000 0.00535 0.00523 2.11022 A5 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A6 2.13634 -0.00443 0.00000 -0.02483 -0.02496 2.11138 A7 2.12765 -0.00197 0.00000 -0.01437 -0.01466 2.11299 A8 2.13625 -0.00351 0.00000 -0.02110 -0.02126 2.11499 A9 2.01885 0.00546 0.00000 0.03438 0.03415 2.05299 A10 1.97856 0.00002 0.00000 -0.00628 -0.00680 1.97176 A11 1.88453 0.00056 0.00000 0.00738 0.00773 1.89226 A12 1.92580 -0.00070 0.00000 -0.00310 -0.00309 1.92271 A13 1.91225 0.00014 0.00000 0.00590 0.00589 1.91814 A14 1.90967 0.00067 0.00000 0.00588 0.00618 1.91585 A15 1.84832 -0.00073 0.00000 -0.01000 -0.01007 1.83825 A16 1.97857 0.00002 0.00000 -0.00628 -0.00681 1.97176 A17 1.90967 0.00067 0.00000 0.00588 0.00618 1.91585 A18 1.91225 0.00014 0.00000 0.00590 0.00589 1.91814 A19 1.92580 -0.00070 0.00000 -0.00310 -0.00309 1.92271 A20 1.88453 0.00056 0.00000 0.00738 0.00773 1.89226 A21 1.84832 -0.00073 0.00000 -0.01000 -0.01007 1.83825 A22 2.12765 -0.00197 0.00000 -0.01437 -0.01466 2.11299 A23 2.13625 -0.00351 0.00000 -0.02110 -0.02126 2.11499 A24 2.01885 0.00546 0.00000 0.03438 0.03415 2.05299 D1 0.18617 0.00064 0.00000 0.02395 0.02421 0.21039 D2 -2.95298 -0.00003 0.00000 -0.00557 -0.00560 -2.95858 D3 -2.95298 -0.00003 0.00000 -0.00557 -0.00560 -2.95858 D4 0.19105 -0.00069 0.00000 -0.03509 -0.03540 0.15564 D5 0.02726 -0.00014 0.00000 -0.00083 -0.00095 0.02631 D6 3.13552 -0.00080 0.00000 -0.04148 -0.04072 3.09480 D7 -3.11690 0.00058 0.00000 0.03039 0.02978 -3.08713 D8 -0.00864 -0.00008 0.00000 -0.01026 -0.00999 -0.01863 D9 0.02726 -0.00014 0.00000 -0.00084 -0.00096 0.02631 D10 3.13553 -0.00080 0.00000 -0.04148 -0.04072 3.09481 D11 -3.11690 0.00058 0.00000 0.03038 0.02978 -3.08713 D12 -0.00864 -0.00008 0.00000 -0.01026 -0.00999 -0.01863 D13 -0.40892 -0.00058 0.00000 -0.03978 -0.03972 -0.44864 D14 1.71299 0.00001 0.00000 -0.03114 -0.03122 1.68178 D15 -2.55770 -0.00092 0.00000 -0.04057 -0.04055 -2.59825 D16 2.76389 0.00019 0.00000 -0.00077 -0.00036 2.76354 D17 -1.39738 0.00077 0.00000 0.00787 0.00814 -1.38924 D18 0.61511 -0.00016 0.00000 -0.00156 -0.00119 0.61392 D19 0.57017 0.00121 0.00000 0.06000 0.06028 0.63045 D20 2.72781 0.00081 0.00000 0.05593 0.05605 2.78386 D21 -1.53615 0.00039 0.00000 0.05055 0.05077 -1.48538 D22 -1.53615 0.00039 0.00000 0.05055 0.05077 -1.48538 D23 0.62149 -0.00002 0.00000 0.04648 0.04654 0.66804 D24 2.64072 -0.00044 0.00000 0.04110 0.04126 2.68198 D25 2.72781 0.00081 0.00000 0.05593 0.05605 2.78386 D26 -1.39774 0.00040 0.00000 0.05186 0.05183 -1.34591 D27 0.62149 -0.00002 0.00000 0.04648 0.04655 0.66804 D28 -0.40892 -0.00058 0.00000 -0.03978 -0.03972 -0.44864 D29 2.76390 0.00019 0.00000 -0.00077 -0.00036 2.76354 D30 -2.55770 -0.00093 0.00000 -0.04057 -0.04055 -2.59825 D31 0.61512 -0.00016 0.00000 -0.00156 -0.00120 0.61392 D32 1.71300 0.00001 0.00000 -0.03114 -0.03122 1.68178 D33 -1.39737 0.00077 0.00000 0.00786 0.00814 -1.38923 Item Value Threshold Converged? Maximum Force 0.006623 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089388 0.001800 NO RMS Displacement 0.024916 0.001200 NO Predicted change in Energy=-1.135081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260967 0.728923 -0.098673 2 6 0 1.260970 -0.728918 0.098673 3 6 0 0.116852 -1.427624 0.071355 4 6 0 -1.205880 -0.747662 -0.196173 5 6 0 -1.205883 0.747657 0.196172 6 6 0 0.116846 1.427624 -0.071355 7 1 0 2.217419 1.226572 -0.241303 8 1 0 2.217424 -1.226563 0.241303 9 1 0 0.115737 -2.511421 0.173747 10 1 0 -1.442329 -0.854627 -1.269185 11 1 0 -2.012945 1.269726 -0.331909 12 1 0 0.115727 2.511422 -0.173743 13 1 0 -2.012941 -1.269734 0.331906 14 1 0 -1.442336 0.854622 1.269184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471138 0.000000 3 C 2.447162 1.340873 0.000000 4 C 2.876655 2.484478 1.511138 0.000000 5 C 2.484478 2.876655 2.548932 1.545934 0.000000 6 C 1.340873 2.447162 2.858812 2.548932 1.511138 7 H 1.087565 2.203252 3.399248 3.952039 3.484213 8 H 2.203252 1.087565 2.117005 3.484213 3.952039 9 H 3.447549 2.120026 1.088624 2.234806 3.516927 10 H 3.344479 3.032271 2.134578 1.103950 2.184145 11 H 3.326465 3.859857 3.460398 2.177069 1.096711 12 H 2.120026 3.447549 3.946664 3.516927 2.234806 13 H 3.859858 3.326466 2.151473 1.096711 2.177070 14 H 3.032273 3.344481 3.012392 2.184146 1.103950 6 7 8 9 10 6 C 0.000000 7 H 2.117005 0.000000 8 H 3.399248 2.500156 0.000000 9 H 3.946664 4.308355 2.464247 0.000000 10 H 3.012390 4.333784 3.976645 2.693435 0.000000 11 H 2.151472 4.231554 4.945306 4.368529 2.391017 12 H 1.088624 2.464246 4.308355 5.034849 3.867534 13 H 3.460398 4.945306 4.231555 2.469428 1.749687 14 H 2.134578 3.976647 4.333787 3.867534 3.060204 11 12 13 14 11 H 0.000000 12 H 2.469428 0.000000 13 H 2.624787 4.368529 0.000000 14 H 1.749687 2.693434 2.391018 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 -1.265081 0.729749 0.092364 2 6 0 -1.265084 -0.729745 -0.092364 3 6 0 -0.120965 -1.428188 -0.059003 4 6 0 1.201766 -0.745936 0.202632 5 6 0 1.201769 0.745932 -0.202632 6 6 0 -0.120961 1.428188 0.059003 7 1 0 -2.221533 1.228613 0.230684 8 1 0 -2.221537 -1.228605 -0.230684 9 1 0 -0.119850 -2.512830 -0.152016 10 1 0 1.438216 -0.843615 1.276530 11 1 0 2.008831 1.272550 0.320912 12 1 0 -0.119842 2.512831 0.152012 13 1 0 2.008828 -1.272557 -0.320910 14 1 0 1.438221 0.843611 -1.276530 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298261 5.0254998 2.6431965 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1150266265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000000 -0.000001 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.418609999 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301880 -0.002746930 0.001186628 2 6 0.001301887 0.002746934 -0.001186611 3 6 -0.001760499 -0.000968309 0.000030077 4 6 -0.000713536 0.000841675 -0.000509628 5 6 -0.000713752 -0.000841616 0.000509599 6 6 -0.001760433 0.000968304 -0.000030017 7 1 -0.000189121 0.000494543 -0.000200953 8 1 -0.000189126 -0.000494558 0.000200957 9 1 0.000939254 0.000383880 0.000531275 10 1 0.000787752 0.000559139 0.000215250 11 1 -0.000365668 -0.000382440 -0.000024633 12 1 0.000939240 -0.000383860 -0.000531341 13 1 -0.000365703 0.000382411 0.000024651 14 1 0.000787826 -0.000559173 -0.000215255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746934 RMS 0.000952602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059726 RMS 0.000496409 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5721D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03920 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13967 0.15957 0.15996 0.15998 0.20853 Eigenvalues --- 0.21215 0.21999 0.28133 0.30901 0.31013 Eigenvalues --- 0.32239 0.32383 0.32888 0.33075 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37441 0.53756 Eigenvalues --- 0.56295 RFO step: Lambda=-2.36621725D-04 EMin= 5.05357261D-03 Quartic linear search produced a step of 0.10528. Iteration 1 RMS(Cart)= 0.02034662 RMS(Int)= 0.00023693 Iteration 2 RMS(Cart)= 0.00026435 RMS(Int)= 0.00007425 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85564 0.00044 0.00186 0.00086 0.00269 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92139 -0.00140 0.00106 -0.00655 -0.00557 2.91582 R9 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R10 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R11 2.85564 0.00044 0.00186 0.00086 0.00269 2.85833 R12 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A2 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A3 2.11138 -0.00052 -0.00263 -0.00274 -0.00536 2.10602 A4 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10941 A5 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A6 2.11138 -0.00052 -0.00263 -0.00274 -0.00536 2.10602 A7 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A8 2.11499 -0.00108 -0.00224 -0.00562 -0.00782 2.10718 A9 2.05299 0.00099 0.00359 0.00778 0.01140 2.06439 A10 1.97176 -0.00007 -0.00072 -0.00596 -0.00697 1.96479 A11 1.89226 0.00000 0.00081 -0.00159 -0.00069 1.89157 A12 1.92271 0.00034 -0.00033 0.00656 0.00631 1.92902 A13 1.91814 -0.00011 0.00062 -0.00211 -0.00146 1.91668 A14 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A15 1.83825 0.00028 -0.00106 0.00589 0.00478 1.84303 A16 1.97176 -0.00007 -0.00072 -0.00596 -0.00697 1.96479 A17 1.91585 -0.00041 0.00065 -0.00197 -0.00119 1.91466 A18 1.91814 -0.00011 0.00062 -0.00211 -0.00146 1.91668 A19 1.92271 0.00034 -0.00033 0.00656 0.00631 1.92902 A20 1.89226 0.00000 0.00081 -0.00159 -0.00069 1.89157 A21 1.83825 0.00028 -0.00106 0.00589 0.00478 1.84303 A22 2.11299 0.00010 -0.00154 -0.00218 -0.00388 2.10911 A23 2.11499 -0.00108 -0.00224 -0.00562 -0.00781 2.10718 A24 2.05299 0.00099 0.00359 0.00778 0.01140 2.06439 D1 0.21039 -0.00020 0.00255 -0.00019 0.00236 0.21275 D2 -2.95858 -0.00002 -0.00059 0.00893 0.00834 -2.95023 D3 -2.95858 -0.00002 -0.00059 0.00893 0.00834 -2.95023 D4 0.15564 0.00017 -0.00373 0.01805 0.01433 0.16997 D5 0.02631 0.00010 -0.00010 0.00961 0.00948 0.03579 D6 3.09480 0.00021 -0.00429 0.00946 0.00528 3.10009 D7 -3.08713 -0.00011 0.00314 0.00011 0.00318 -3.08394 D8 -0.01863 0.00000 -0.00105 -0.00003 -0.00102 -0.01965 D9 0.02631 0.00010 -0.00010 0.00961 0.00948 0.03579 D10 3.09481 0.00021 -0.00429 0.00946 0.00528 3.10009 D11 -3.08713 -0.00011 0.00313 0.00011 0.00318 -3.08394 D12 -0.01863 0.00000 -0.00105 -0.00003 -0.00102 -0.01965 D13 -0.44864 -0.00024 -0.00418 -0.02730 -0.03146 -0.48009 D14 1.68178 -0.00042 -0.00329 -0.03502 -0.03834 1.64344 D15 -2.59825 0.00010 -0.00427 -0.02537 -0.02960 -2.62786 D16 2.76354 -0.00026 -0.00004 -0.02663 -0.02659 2.73694 D17 -1.38924 -0.00044 0.00086 -0.03435 -0.03347 -1.42271 D18 0.61392 0.00008 -0.00013 -0.02470 -0.02474 0.58918 D19 0.63045 0.00007 0.00635 0.03364 0.03999 0.67044 D20 2.78386 0.00014 0.00590 0.03646 0.04235 2.82621 D21 -1.48538 0.00019 0.00534 0.04123 0.04661 -1.43877 D22 -1.48538 0.00019 0.00534 0.04123 0.04661 -1.43877 D23 0.66804 0.00027 0.00490 0.04405 0.04896 0.71700 D24 2.68198 0.00031 0.00434 0.04883 0.05322 2.73520 D25 2.78386 0.00014 0.00590 0.03645 0.04235 2.82621 D26 -1.34591 0.00022 0.00546 0.03927 0.04470 -1.30120 D27 0.66804 0.00027 0.00490 0.04405 0.04896 0.71700 D28 -0.44864 -0.00024 -0.00418 -0.02730 -0.03146 -0.48009 D29 2.76354 -0.00026 -0.00004 -0.02663 -0.02660 2.73694 D30 -2.59825 0.00010 -0.00427 -0.02537 -0.02960 -2.62785 D31 0.61392 0.00008 -0.00013 -0.02470 -0.02474 0.58918 D32 1.68178 -0.00042 -0.00329 -0.03502 -0.03834 1.64344 D33 -1.38923 -0.00044 0.00086 -0.03436 -0.03348 -1.42271 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066819 0.001800 NO RMS Displacement 0.020391 0.001200 NO Predicted change in Energy=-1.314531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257924 0.727026 -0.104107 2 6 0 1.257927 -0.727021 0.104107 3 6 0 0.112426 -1.425792 0.080608 4 6 0 -1.206512 -0.743320 -0.206596 5 6 0 -1.206515 0.743315 0.206595 6 6 0 0.112420 1.425792 -0.080607 7 1 0 2.210740 1.228685 -0.257940 8 1 0 2.210745 -1.228676 0.257941 9 1 0 0.118555 -2.507789 0.196773 10 1 0 -1.415805 -0.831407 -1.285388 11 1 0 -2.027509 1.266622 -0.296550 12 1 0 0.118545 2.507790 -0.196772 13 1 0 -2.027504 -1.266630 0.296547 14 1 0 -1.415810 0.831402 1.285386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468879 0.000000 3 C 2.445590 1.342016 0.000000 4 C 2.871561 2.484001 1.512564 0.000000 5 C 2.484001 2.871561 2.541752 1.542988 0.000000 6 C 1.342016 2.445590 2.856138 2.541752 1.512564 7 H 1.087743 2.205383 3.400557 3.945763 3.482673 8 H 2.205383 1.087743 2.115005 3.482673 3.945764 9 H 3.442778 2.116103 1.088233 2.243181 3.510781 10 H 3.312547 3.015035 2.134180 1.102431 2.179350 11 H 3.335006 3.863835 3.459864 2.173015 1.095918 12 H 2.116103 3.442778 3.943354 3.510781 2.243181 13 H 3.863836 3.335007 2.156679 1.095918 2.173015 14 H 3.015036 3.312548 2.980255 2.179350 1.102431 6 7 8 9 10 6 C 0.000000 7 H 2.115005 0.000000 8 H 3.400557 2.510927 0.000000 9 H 3.943354 4.306419 2.452985 0.000000 10 H 2.980254 4.295516 3.961257 2.713175 0.000000 11 H 2.156679 4.238595 4.949421 4.369798 2.398689 12 H 1.088233 2.452985 4.306419 5.030995 3.832695 13 H 3.459864 4.949421 4.238595 2.481129 1.751032 14 H 2.134180 3.961257 4.295517 3.832695 3.061668 11 12 13 14 11 H 0.000000 12 H 2.481129 0.000000 13 H 2.601755 4.369798 0.000000 14 H 1.751032 2.713174 2.398689 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 -1.263879 0.728297 0.094808 2 6 0 -1.263882 -0.728291 -0.094808 3 6 0 -0.118381 -1.426706 -0.062382 4 6 0 1.200556 -0.740620 0.216077 5 6 0 1.200560 0.740614 -0.216077 6 6 0 -0.118374 1.426706 0.062381 7 1 0 -2.216695 1.231882 0.242219 8 1 0 -2.216701 -1.231871 -0.242219 9 1 0 -0.124511 -2.510099 -0.164712 10 1 0 1.409850 -0.814914 1.295906 11 1 0 2.021555 1.270307 0.280339 12 1 0 -0.124499 2.510100 0.164710 13 1 0 2.021548 -1.270317 -0.280338 14 1 0 1.409855 0.814908 -1.295906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416000 5.0269996 2.6531499 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2666049731 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001351 0.000000 0.000000 Ang= 0.15 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) = -233.418799547 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602044 -0.001280142 0.000245982 2 6 0.000602038 0.001280114 -0.000245967 3 6 -0.000970228 -0.000333682 -0.000303464 4 6 0.000489038 0.000199851 0.000563088 5 6 0.000489055 -0.000199874 -0.000563080 6 6 -0.000970245 0.000333767 0.000303454 7 1 -0.000011226 -0.000047108 -0.000118743 8 1 -0.000011236 0.000047108 0.000118744 9 1 0.000000433 0.000164297 0.000298246 10 1 0.000336979 0.000337439 -0.000641667 11 1 -0.000447044 0.000177516 -0.000157245 12 1 0.000000436 -0.000164323 -0.000298260 13 1 -0.000447030 -0.000177501 0.000157236 14 1 0.000336987 -0.000337461 0.000641675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280142 RMS 0.000479599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031624 RMS 0.000246570 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3826D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326274 trying DSYEV. Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16165 0.20718 Eigenvalues --- 0.21134 0.21999 0.28050 0.31001 0.31663 Eigenvalues --- 0.32383 0.32869 0.32888 0.34530 0.35141 Eigenvalues --- 0.35147 0.35177 0.35212 0.37836 0.53720 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53564276D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85513 -0.85513 Iteration 1 RMS(Cart)= 0.03182610 RMS(Int)= 0.00055684 Iteration 2 RMS(Cart)= 0.00062901 RMS(Int)= 0.00017878 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R2 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R8 2.91582 -0.00049 -0.00476 -0.00040 -0.00533 2.91049 R9 2.08329 0.00054 -0.00246 0.00294 0.00048 2.08378 R10 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07119 R11 2.85833 -0.00039 0.00230 -0.00237 -0.00013 2.85820 R12 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07119 R13 2.08329 0.00054 -0.00246 0.00294 0.00048 2.08378 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 A1 2.10941 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A2 2.06756 0.00000 0.00538 -0.00070 0.00477 2.07232 A3 2.10602 0.00005 -0.00458 0.00159 -0.00291 2.10311 A4 2.10941 -0.00005 -0.00069 -0.00101 -0.00188 2.10753 A5 2.06756 0.00000 0.00538 -0.00070 0.00477 2.07232 A6 2.10602 0.00005 -0.00458 0.00159 -0.00291 2.10311 A7 2.10911 -0.00003 -0.00332 -0.00350 -0.00721 2.10190 A8 2.10718 -0.00003 -0.00668 0.00358 -0.00290 2.10428 A9 2.06439 0.00007 0.00975 0.00012 0.01006 2.07446 A10 1.96479 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A11 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A12 1.92902 0.00000 0.00539 0.00085 0.00648 1.93550 A13 1.91668 -0.00017 -0.00125 -0.00166 -0.00282 1.91386 A14 1.91466 -0.00007 -0.00102 0.00307 0.00236 1.91701 A15 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 A16 1.96479 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A17 1.91466 -0.00007 -0.00102 0.00307 0.00236 1.91701 A18 1.91668 -0.00017 -0.00125 -0.00166 -0.00282 1.91386 A19 1.92902 0.00000 0.00539 0.00085 0.00648 1.93550 A20 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A21 1.84303 0.00017 0.00409 0.00227 0.00626 1.84929 A22 2.10911 -0.00003 -0.00332 -0.00350 -0.00721 2.10190 A23 2.10718 -0.00003 -0.00668 0.00358 -0.00290 2.10428 A24 2.06439 0.00007 0.00975 0.00012 0.01006 2.07446 D1 0.21275 0.00007 0.00202 0.02002 0.02196 0.23470 D2 -2.95023 0.00008 0.00713 0.01339 0.02050 -2.92973 D3 -2.95023 0.00008 0.00714 0.01339 0.02050 -2.92973 D4 0.16997 0.00009 0.01225 0.00677 0.01904 0.18901 D5 0.03579 -0.00006 0.00811 -0.00721 0.00088 0.03667 D6 3.10009 0.00002 0.00452 -0.00396 0.00063 3.10072 D7 -3.08394 -0.00007 0.00272 -0.00041 0.00227 -3.08168 D8 -0.01965 0.00002 -0.00087 0.00285 0.00202 -0.01763 D9 0.03579 -0.00006 0.00811 -0.00721 0.00088 0.03667 D10 3.10009 0.00002 0.00452 -0.00396 0.00063 3.10072 D11 -3.08394 -0.00007 0.00272 -0.00041 0.00227 -3.08168 D12 -0.01965 0.00002 -0.00087 0.00285 0.00202 -0.01763 D13 -0.48009 -0.00007 -0.02690 -0.01540 -0.04219 -0.52229 D14 1.64344 -0.00023 -0.03278 -0.02022 -0.05302 1.59042 D15 -2.62786 0.00000 -0.02531 -0.01716 -0.04234 -2.67019 D16 2.73694 -0.00014 -0.02274 -0.01873 -0.04140 2.69554 D17 -1.42271 -0.00031 -0.02863 -0.02355 -0.05223 -1.47494 D18 0.58918 -0.00008 -0.02116 -0.02050 -0.04155 0.54763 D19 0.67044 0.00012 0.03420 0.02664 0.06079 0.73122 D20 2.82621 0.00010 0.03621 0.02719 0.06334 2.88955 D21 -1.43877 0.00017 0.03986 0.03074 0.07063 -1.36814 D22 -1.43877 0.00017 0.03985 0.03074 0.07063 -1.36814 D23 0.71700 0.00014 0.04187 0.03130 0.07318 0.79018 D24 2.73520 0.00021 0.04551 0.03485 0.08047 2.81567 D25 2.82621 0.00010 0.03621 0.02719 0.06334 2.88955 D26 -1.30120 0.00007 0.03823 0.02775 0.06589 -1.23531 D27 0.71700 0.00014 0.04187 0.03130 0.07318 0.79018 D28 -0.48009 -0.00007 -0.02690 -0.01540 -0.04220 -0.52229 D29 2.73694 -0.00014 -0.02274 -0.01873 -0.04141 2.69554 D30 -2.62785 0.00000 -0.02531 -0.01716 -0.04234 -2.67019 D31 0.58918 -0.00008 -0.02116 -0.02050 -0.04155 0.54763 D32 1.64344 -0.00023 -0.03278 -0.02022 -0.05302 1.59042 D33 -1.42271 -0.00031 -0.02863 -0.02355 -0.05223 -1.47494 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105158 0.001800 NO RMS Displacement 0.031948 0.001200 NO Predicted change in Energy=-9.181838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252185 0.723931 -0.117100 2 6 0 1.252188 -0.723926 0.117101 3 6 0 0.105469 -1.423717 0.093347 4 6 0 -1.204560 -0.737110 -0.222936 5 6 0 -1.204563 0.737106 0.222935 6 6 0 0.105463 1.423718 -0.093348 7 1 0 2.201766 1.225828 -0.289464 8 1 0 2.201770 -1.225819 0.289467 9 1 0 0.113063 -2.503018 0.229793 10 1 0 -1.373034 -0.795508 -1.311111 11 1 0 -2.045070 1.265957 -0.240902 12 1 0 0.113053 2.503019 -0.229794 13 1 0 -2.045065 -1.265965 0.240901 14 1 0 -1.373038 0.795503 1.311110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466676 0.000000 3 C 2.443694 1.343591 0.000000 4 C 2.860322 2.480204 1.512495 0.000000 5 C 2.480204 2.860322 2.530244 1.540167 0.000000 6 C 1.343591 2.443694 2.853549 2.530243 1.512495 7 H 1.087802 2.206475 3.400161 3.931998 3.479149 8 H 2.206475 1.087802 2.114736 3.479149 3.931998 9 H 3.439642 2.115532 1.087918 2.249339 3.497798 10 H 3.259775 2.989432 2.133805 1.102687 2.174991 11 H 3.343801 3.867778 3.459897 2.172339 1.096029 12 H 2.115532 3.439642 3.940017 3.497798 2.249339 13 H 3.867778 3.343801 2.161354 1.096029 2.172339 14 H 2.989432 3.259775 2.931530 2.174991 1.102687 6 7 8 9 10 6 C 0.000000 7 H 2.114736 0.000000 8 H 3.400161 2.519074 0.000000 9 H 3.940017 4.305415 2.448979 0.000000 10 H 2.931530 4.231874 3.940335 2.738332 0.000000 11 H 2.161354 4.247302 4.952362 4.368554 2.417978 12 H 1.087918 2.448979 4.305415 5.027089 3.775975 13 H 3.459897 4.952362 4.247302 2.487557 1.755476 14 H 2.133804 3.940335 4.231873 3.775975 3.067142 11 12 13 14 11 H 0.000000 12 H 2.487557 0.000000 13 H 2.577356 4.368554 0.000000 14 H 1.755476 2.738332 2.417978 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 -1.260583 0.726076 0.102950 2 6 0 -1.260584 -0.726076 -0.102950 3 6 0 -0.113863 -1.425268 -0.065544 4 6 0 1.196165 -0.732617 0.237278 5 6 0 1.196165 0.732617 -0.237278 6 6 0 -0.113862 1.425268 0.065545 7 1 0 -2.210165 1.231240 0.265487 8 1 0 -2.210165 -1.231239 -0.265487 9 1 0 -0.121456 -2.507026 -0.180901 10 1 0 1.364639 -0.769767 1.326386 11 1 0 2.036671 1.270421 0.216149 12 1 0 -0.121455 2.507026 0.180902 13 1 0 2.036670 -1.270422 -0.216149 14 1 0 1.364639 0.769766 -1.326386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529707 5.0397073 2.6713951 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5268472810 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002183 0.000000 -0.000001 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.418898453 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202388 0.000502057 0.000098944 2 6 -0.000202409 -0.000502091 -0.000098938 3 6 0.000400380 0.000267792 -0.000301959 4 6 0.000402389 -0.000128521 0.000854412 5 6 0.000402514 0.000128482 -0.000854421 6 6 0.000400314 -0.000267725 0.000301962 7 1 0.000147666 -0.000379253 -0.000094720 8 1 0.000147660 0.000379257 0.000094709 9 1 -0.000466322 0.000027461 0.000109715 10 1 -0.000128962 0.000194327 -0.000521029 11 1 -0.000152787 0.000227345 -0.000063188 12 1 -0.000466318 -0.000027486 -0.000109699 13 1 -0.000152753 -0.000227321 0.000063178 14 1 -0.000128984 -0.000194325 0.000521034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854421 RMS 0.000334111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522922 RMS 0.000190969 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.89D-05 DEPred=-9.18D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0524D-01 7.9888D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17848 0.20517 Eigenvalues --- 0.21004 0.21999 0.27901 0.30978 0.31597 Eigenvalues --- 0.32383 0.32888 0.32921 0.35089 0.35141 Eigenvalues --- 0.35177 0.35182 0.35460 0.37382 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.66555187D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20019 -0.49580 0.29561 Iteration 1 RMS(Cart)= 0.00258598 RMS(Int)= 0.00004240 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00043 -0.00011 0.00027 2.77189 R2 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91049 -0.00015 0.00058 -0.00131 -0.00069 2.90981 R9 2.08378 0.00052 0.00095 0.00043 0.00137 2.08515 R10 2.07119 0.00025 0.00048 -0.00001 0.00048 2.07167 R11 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R12 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R13 2.08378 0.00052 0.00095 0.00043 0.00137 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07232 -0.00038 -0.00091 -0.00132 -0.00224 2.07008 A3 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07232 -0.00038 -0.00091 -0.00132 -0.00224 2.07008 A6 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A7 2.10190 0.00001 -0.00030 0.00033 0.00013 2.10203 A8 2.10428 0.00045 0.00173 0.00101 0.00269 2.10697 A9 2.07446 -0.00046 -0.00136 -0.00104 -0.00244 2.07201 A10 1.95410 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93550 -0.00006 -0.00057 0.00046 -0.00016 1.93533 A13 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A14 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 A16 1.95410 0.00005 -0.00008 -0.00013 -0.00003 1.95406 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A19 1.93550 -0.00006 -0.00057 0.00046 -0.00016 1.93533 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 A22 2.10190 0.00001 -0.00030 0.00033 0.00013 2.10203 A23 2.10428 0.00045 0.00173 0.00101 0.00269 2.10697 A24 2.07446 -0.00046 -0.00136 -0.00104 -0.00244 2.07201 D1 0.23470 0.00002 0.00370 -0.00209 0.00163 0.23634 D2 -2.92973 0.00006 0.00164 0.00334 0.00498 -2.92475 D3 -2.92973 0.00006 0.00164 0.00334 0.00498 -2.92475 D4 0.18901 0.00010 -0.00042 0.00877 0.00833 0.19734 D5 0.03667 -0.00003 -0.00263 0.00149 -0.00112 0.03555 D6 3.10072 0.00001 -0.00144 0.00610 0.00466 3.10538 D7 -3.08168 -0.00006 -0.00049 -0.00399 -0.00447 -3.08615 D8 -0.01763 -0.00002 0.00070 0.00062 0.00131 -0.01631 D9 0.03667 -0.00003 -0.00263 0.00149 -0.00112 0.03555 D10 3.10072 0.00001 -0.00143 0.00610 0.00466 3.10538 D11 -3.08168 -0.00006 -0.00049 -0.00399 -0.00447 -3.08615 D12 -0.01763 -0.00002 0.00071 0.00062 0.00131 -0.01631 D13 -0.52229 0.00006 0.00085 -0.00071 0.00013 -0.52216 D14 1.59042 -0.00008 0.00072 -0.00260 -0.00188 1.58855 D15 -2.67019 -0.00004 0.00028 -0.00154 -0.00129 -2.67148 D16 2.69554 -0.00003 -0.00043 -0.00533 -0.00577 2.68977 D17 -1.47494 -0.00017 -0.00056 -0.00723 -0.00777 -1.48271 D18 0.54763 -0.00012 -0.00100 -0.00616 -0.00719 0.54045 D19 0.73122 -0.00003 0.00035 0.00000 0.00037 0.73159 D20 2.88955 -0.00002 0.00016 0.00082 0.00101 2.89056 D21 -1.36814 -0.00005 0.00036 0.00008 0.00044 -1.36770 D22 -1.36814 -0.00005 0.00036 0.00008 0.00044 -1.36770 D23 0.79018 -0.00004 0.00018 0.00091 0.00108 0.79126 D24 2.81567 -0.00007 0.00038 0.00017 0.00052 2.81619 D25 2.88955 -0.00002 0.00016 0.00082 0.00101 2.89056 D26 -1.23531 0.00000 -0.00002 0.00165 0.00165 -1.23367 D27 0.79018 -0.00004 0.00018 0.00091 0.00108 0.79126 D28 -0.52229 0.00006 0.00085 -0.00071 0.00013 -0.52216 D29 2.69554 -0.00003 -0.00043 -0.00533 -0.00577 2.68977 D30 -2.67019 -0.00004 0.00028 -0.00154 -0.00129 -2.67148 D31 0.54763 -0.00012 -0.00100 -0.00616 -0.00719 0.54045 D32 1.59042 -0.00008 0.00072 -0.00260 -0.00187 1.58855 D33 -1.47494 -0.00017 -0.00056 -0.00723 -0.00777 -1.48271 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007336 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-7.153280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252521 0.724018 -0.117018 2 6 0 1.252524 -0.724013 0.117020 3 6 0 0.105821 -1.423579 0.092180 4 6 0 -1.203967 -0.736712 -0.223623 5 6 0 -1.203970 0.736708 0.223622 6 6 0 0.105816 1.423580 -0.092180 7 1 0 2.202852 1.223157 -0.292987 8 1 0 2.202857 -1.223147 0.292989 9 1 0 0.109805 -2.502385 0.232482 10 1 0 -1.372418 -0.791626 -1.312719 11 1 0 -2.044796 1.267057 -0.238519 12 1 0 0.109795 2.502386 -0.232482 13 1 0 -2.044791 -1.267065 0.238517 14 1 0 -1.372422 0.791621 1.312718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466822 0.000000 3 C 2.443534 1.343480 0.000000 4 C 2.859971 2.480030 1.512304 0.000000 5 C 2.480030 2.859971 2.529757 1.539804 0.000000 6 C 1.343480 2.443534 2.853122 2.529757 1.512304 7 H 1.087765 2.205152 3.398691 3.930943 3.479936 8 H 2.205152 1.087765 2.116141 3.479936 3.930943 9 H 3.440585 2.117014 1.087898 2.247583 3.495398 10 H 3.258402 2.989823 2.135017 1.103413 2.173597 11 H 3.343943 3.868214 3.460352 2.173086 1.096281 12 H 2.117014 3.440585 3.939368 3.495398 2.247583 13 H 3.868214 3.343943 2.161260 1.096281 2.173086 14 H 2.989823 3.258402 2.929510 2.173597 1.103413 6 7 8 9 10 6 C 0.000000 7 H 2.116141 0.000000 8 H 3.398691 2.515506 0.000000 9 H 3.939368 4.305418 2.453768 0.000000 10 H 2.929510 4.228682 3.942981 2.740680 0.000000 11 H 2.161260 4.248224 4.952390 4.367246 2.417473 12 H 1.087898 2.453768 4.305418 5.026323 3.770196 13 H 3.460352 4.952390 4.248224 2.483613 1.756264 14 H 2.135017 3.942981 4.228682 3.770196 3.065876 11 12 13 14 11 H 0.000000 12 H 2.483613 0.000000 13 H 2.578630 4.367246 0.000000 14 H 1.756264 2.740680 2.417473 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 -1.260628 0.726156 0.102900 2 6 0 -1.260628 -0.726156 -0.102900 3 6 0 -0.113924 -1.425105 -0.064444 4 6 0 1.195863 -0.732216 0.237925 5 6 0 1.195863 0.732216 -0.237925 6 6 0 -0.113924 1.425105 0.064444 7 1 0 -2.210960 1.228625 0.269117 8 1 0 -2.210960 -1.228625 -0.269117 9 1 0 -0.117905 -2.506438 -0.183714 10 1 0 1.364314 -0.765914 1.327884 11 1 0 2.036688 1.271465 0.213802 12 1 0 -0.117905 2.506438 0.183714 13 1 0 2.036688 -1.271465 -0.213802 14 1 0 1.364314 0.765914 -1.327884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546035 5.0394656 2.6722244 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5393732122 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000000 0.000000 Ang= 0.02 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) = -233.418910110 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162115 0.000291098 -0.000132793 2 6 -0.000162121 -0.000291103 0.000132792 3 6 0.000188494 0.000105208 -0.000034700 4 6 0.000104617 0.000005138 0.000040304 5 6 0.000104656 -0.000005146 -0.000040301 6 6 0.000188474 -0.000105202 0.000034686 7 1 0.000051694 -0.000110859 -0.000009877 8 1 0.000051693 0.000110862 0.000009879 9 1 -0.000148469 0.000002860 -0.000011370 10 1 -0.000015946 -0.000015264 -0.000132748 11 1 -0.000018281 0.000077644 -0.000016908 12 1 -0.000148467 -0.000002866 0.000011379 13 1 -0.000018274 -0.000077637 0.000016906 14 1 -0.000015957 0.000015266 0.000132753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291103 RMS 0.000109338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150945 RMS 0.000064060 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.15D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3435D+00 7.2891D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12771 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30977 0.31628 Eigenvalues --- 0.32383 0.32411 0.32888 0.33339 0.35141 Eigenvalues --- 0.35141 0.35177 0.35214 0.37298 0.53660 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.21022072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13361 0.02082 -0.33253 0.17809 Iteration 1 RMS(Cart)= 0.00224169 RMS(Int)= 0.00002021 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A8 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A10 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A11 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A13 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A14 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A17 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A20 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A21 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A23 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 D1 0.23634 0.00007 0.00319 0.00063 0.00383 0.24017 D2 -2.92475 0.00004 0.00235 0.00085 0.00320 -2.92155 D3 -2.92475 0.00004 0.00235 0.00085 0.00320 -2.92155 D4 0.19734 0.00001 0.00150 0.00107 0.00257 0.19991 D5 0.03555 -0.00003 -0.00170 -0.00006 -0.00175 0.03379 D6 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D7 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D8 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 D9 0.03555 -0.00003 -0.00170 -0.00006 -0.00175 0.03379 D10 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D11 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D12 -0.01631 0.00000 0.00067 -0.00021 0.00045 -0.01586 D13 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D14 1.58855 0.00001 -0.00161 -0.00039 -0.00199 1.58655 D15 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D16 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D17 -1.48271 0.00000 -0.00314 -0.00046 -0.00359 -1.48630 D18 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D19 0.73159 0.00005 0.00232 0.00138 0.00371 0.73530 D20 2.89056 0.00001 0.00237 0.00072 0.00311 2.89366 D21 -1.36770 0.00003 0.00267 0.00091 0.00357 -1.36413 D22 -1.36770 0.00003 0.00267 0.00091 0.00357 -1.36413 D23 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D24 2.81619 0.00001 0.00302 0.00044 0.00344 2.81963 D25 2.89056 0.00001 0.00237 0.00072 0.00311 2.89366 D26 -1.23367 -0.00003 0.00243 0.00007 0.00251 -1.23116 D27 0.79126 -0.00001 0.00273 0.00025 0.00298 0.79424 D28 -0.52216 -0.00001 -0.00090 -0.00100 -0.00190 -0.52406 D29 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D30 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D31 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D32 1.58855 0.00001 -0.00161 -0.00039 -0.00199 1.58655 D33 -1.48271 0.00000 -0.00314 -0.00046 -0.00359 -1.48630 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006489 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-1.705872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252173 0.723942 -0.118299 2 6 0 1.252175 -0.723937 0.118300 3 6 0 0.105628 -1.423479 0.092427 4 6 0 -1.203483 -0.736297 -0.224895 5 6 0 -1.203486 0.736292 0.224894 6 6 0 0.105623 1.423480 -0.092427 7 1 0 2.202870 1.221669 -0.296240 8 1 0 2.202874 -1.221660 0.296241 9 1 0 0.107806 -2.502078 0.234212 10 1 0 -1.370208 -0.789292 -1.314642 11 1 0 -2.044968 1.267670 -0.235085 12 1 0 0.107796 2.502078 -0.234212 13 1 0 -2.044963 -1.267678 0.235084 14 1 0 -1.370212 0.789287 1.314641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859004 2.479555 1.512178 0.000000 5 C 2.479555 2.859004 2.529020 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529020 1.512178 7 H 1.087759 2.204777 3.397983 3.929625 3.480004 8 H 2.204777 1.087759 2.116769 3.480004 3.929625 9 H 3.441082 2.117735 1.087880 2.246828 3.493796 10 H 3.255456 2.989061 2.135446 1.103701 2.173793 11 H 3.343712 3.868143 3.460435 2.173496 1.096373 12 H 2.117735 3.441082 3.939124 3.493796 2.246828 13 H 3.868143 3.343712 2.160941 1.096373 2.173496 14 H 2.989061 3.255456 2.927157 2.173793 1.103701 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514138 0.000000 9 H 3.939124 4.305457 2.456141 0.000000 10 H 2.927157 4.224688 3.943197 2.741735 0.000000 11 H 2.160941 4.248526 4.952093 4.366425 2.419057 12 H 1.087880 2.456141 4.305457 5.026032 3.766290 13 H 3.460435 4.952093 4.248526 2.481563 1.756644 14 H 2.135446 3.943197 4.224688 3.766290 3.066764 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 2.578575 4.366425 0.000000 14 H 1.756644 2.741735 2.419057 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 -1.260293 0.726138 0.103956 2 6 0 -1.260292 -0.726138 -0.103956 3 6 0 -0.113744 -1.425029 -0.064251 4 6 0 1.195366 -0.731702 0.239415 5 6 0 1.195365 0.731702 -0.239415 6 6 0 -0.113744 1.425029 0.064251 7 1 0 -2.210991 1.227285 0.272017 8 1 0 -2.210990 -1.227286 -0.272017 9 1 0 -0.115919 -2.506221 -0.184674 10 1 0 1.362091 -0.763131 1.329997 11 1 0 2.036846 1.272076 0.209963 12 1 0 -0.115920 2.506221 0.184674 13 1 0 2.036847 -1.272076 -0.209963 14 1 0 1.362091 0.763131 -1.329997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548306 5.0408625 2.6736315 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5575210255 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 0.000000 Ang= 0.02 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) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000030014 0.000091890 -0.000009809 2 6 -0.000030016 -0.000091888 0.000009808 3 6 0.000053498 -0.000003548 0.000023679 4 6 -0.000044826 0.000043767 -0.000053364 5 6 -0.000044827 -0.000043764 0.000053363 6 6 0.000053498 0.000003541 -0.000023678 7 1 0.000004132 -0.000007442 -0.000002024 8 1 0.000004133 0.000007442 0.000002024 9 1 -0.000000067 -0.000007463 -0.000005730 10 1 0.000010241 0.000001128 0.000033792 11 1 0.000007037 0.000006421 0.000005816 12 1 -0.000000067 0.000007465 0.000005731 13 1 0.000007037 -0.000006422 -0.000005816 14 1 0.000010241 -0.000001126 -0.000033791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091890 RMS 0.000031763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070573 RMS 0.000013974 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3435D+00 4.7935D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 7.99D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12290 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30974 0.31660 Eigenvalues --- 0.32383 0.32888 0.32980 0.33235 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.38146 0.53656 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65385348D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25525 -0.28657 0.01574 0.05143 -0.03585 Iteration 1 RMS(Cart)= 0.00076758 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D2 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92091 D4 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D9 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D14 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D15 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D17 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00096 0.53607 D19 0.73530 0.00001 0.00142 0.00011 0.00153 0.73683 D20 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D21 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D22 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D23 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D24 2.81963 0.00000 0.00152 0.00027 0.00179 2.82143 D25 2.89366 0.00000 0.00129 0.00017 0.00146 2.89512 D26 -1.23116 0.00000 0.00117 0.00022 0.00139 -1.22977 D27 0.79424 0.00000 0.00134 0.00025 0.00159 0.79583 D28 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D29 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D30 -2.67329 -0.00001 -0.00082 -0.00023 -0.00105 -2.67434 D31 0.53704 0.00000 -0.00089 -0.00008 -0.00096 0.53607 D32 1.58655 0.00000 -0.00100 -0.00020 -0.00120 1.58536 D33 -1.48630 0.00000 -0.00106 -0.00005 -0.00111 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002570 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-5.037578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252022 0.723944 -0.118652 2 6 0 1.252025 -0.723938 0.118653 3 6 0 0.105495 -1.423476 0.092747 4 6 0 -1.203435 -0.736127 -0.225309 5 6 0 -1.203438 0.736122 0.225308 6 6 0 0.105489 1.423477 -0.092747 7 1 0 2.202721 1.221474 -0.297138 8 1 0 2.202726 -1.221464 0.297140 9 1 0 0.107532 -2.502031 0.234919 10 1 0 -1.369233 -0.788425 -1.315179 11 1 0 -2.045283 1.267738 -0.233726 12 1 0 0.107522 2.502032 -0.234919 13 1 0 -2.045278 -1.267746 0.233724 14 1 0 -1.369238 0.788419 1.315178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441190 2.117781 1.087887 2.246967 3.493476 10 H 3.254215 2.988482 2.135502 1.103649 2.173667 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493476 2.246967 13 H 3.868227 3.343826 2.161007 1.096371 2.173534 14 H 2.988482 3.254215 2.926030 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223145 3.942840 2.742277 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764953 13 H 3.460500 4.952123 4.248729 2.481542 1.756668 14 H 2.135502 3.942840 4.223145 3.764953 3.066792 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578214 4.366394 0.000000 14 H 1.756668 2.742277 2.419584 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 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227155 0.272704 8 1 0 -2.210896 -1.227156 -0.272704 9 1 0 -0.115699 -2.506222 -0.184940 10 1 0 1.361063 -0.762018 1.330651 11 1 0 2.037108 1.272154 0.208378 12 1 0 -0.115699 2.506222 0.184940 13 1 0 2.037108 -1.272154 -0.208378 14 1 0 1.361063 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411551 2.6739986 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609327410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007753 0.000016527 -0.000001046 2 6 -0.000007753 -0.000016526 0.000001046 3 6 0.000016632 -0.000000084 -0.000000860 4 6 -0.000018371 0.000010461 -0.000007171 5 6 -0.000018371 -0.000010461 0.000007172 6 6 0.000016632 0.000000082 0.000000859 7 1 0.000001280 -0.000001983 0.000001832 8 1 0.000001280 0.000001983 -0.000001832 9 1 0.000001310 0.000000260 -0.000003142 10 1 0.000001366 -0.000002005 0.000004203 11 1 0.000005537 -0.000000649 0.000001000 12 1 0.000001311 -0.000000260 0.000003143 13 1 0.000005536 0.000000649 -0.000001000 14 1 0.000001365 0.000002006 -0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018371 RMS 0.000007516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012402 RMS 0.000003222 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.47D-08 DEPred=-5.04D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.15D-03 DXMaxT set to 7.99D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06012 0.08890 0.09322 0.09411 0.12022 Eigenvalues --- 0.12095 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28049 0.30974 0.31366 Eigenvalues --- 0.32326 0.32383 0.32888 0.33384 0.35031 Eigenvalues --- 0.35141 0.35162 0.35177 0.35448 0.53654 Eigenvalues --- 0.54554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07328 -0.08573 0.00881 -0.00357 0.00721 Iteration 1 RMS(Cart)= 0.00021170 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D22 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D24 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D25 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 D27 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D28 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.754783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2282 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2226 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0636 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0636 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5976 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6558 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4606 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5976 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2282 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252022 0.723944 -0.118652 2 6 0 1.252025 -0.723938 0.118653 3 6 0 0.105495 -1.423476 0.092747 4 6 0 -1.203435 -0.736127 -0.225309 5 6 0 -1.203438 0.736122 0.225308 6 6 0 0.105489 1.423477 -0.092747 7 1 0 2.202721 1.221474 -0.297138 8 1 0 2.202726 -1.221464 0.297140 9 1 0 0.107532 -2.502031 0.234919 10 1 0 -1.369233 -0.788425 -1.315179 11 1 0 -2.045283 1.267738 -0.233726 12 1 0 0.107522 2.502032 -0.234919 13 1 0 -2.045278 -1.267746 0.233724 14 1 0 -1.369238 0.788419 1.315178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441190 2.117781 1.087887 2.246967 3.493476 10 H 3.254215 2.988482 2.135502 1.103649 2.173667 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493476 2.246967 13 H 3.868227 3.343826 2.161007 1.096371 2.173534 14 H 2.988482 3.254215 2.926030 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223145 3.942840 2.742277 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764953 13 H 3.460500 4.952123 4.248729 2.481542 1.756668 14 H 2.135502 3.942840 4.223145 3.764953 3.066792 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578214 4.366394 0.000000 14 H 1.756668 2.742277 2.419584 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 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227155 0.272704 8 1 0 -2.210896 -1.227156 -0.272704 9 1 0 -0.115699 -2.506222 -0.184940 10 1 0 1.361063 -0.762018 1.330651 11 1 0 2.037108 1.272154 0.208378 12 1 0 -0.115699 2.506222 0.184940 13 1 0 2.037108 -1.272154 -0.208378 14 1 0 1.361063 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411551 2.6739986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11374 0.10151 0.69262 2 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 -0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69234 -0.69412 -0.11409 32 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 -0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 -0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 -0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69230 0.69417 -0.11409 77 2S 0.00084 -0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 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0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 104 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 105 14 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 106 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 -0.00014 0.11367 0.15703 105 14 H 1S 0.00000 0.00020 -0.00002 -0.00090 0.21337 106 2S 0.00021 0.00213 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606489 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359874 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002543 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609327410D+02 E-N=-9.769113085166D+02 KE= 2.310703019758D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408896 1.816893 38 V 0.482374 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852887 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019758D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|EO1013|15-Dec -2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.25202214 3,0.7239437278,-0.118651634|C,1.2520250073,-0.7239383163,0.1186526998| C,0.1054951863,-1.4234759313,0.0927469482|C,-1.2034352297,-0.736126781 8,-0.2253086165|C,-1.203438437,0.7361221191,0.2253075533|C,0.105489430 6,1.4234766413,-0.0927468899|H,2.2027212093,1.2214736119,-0.297138492| H,2.2027259581,-1.2214643085,0.2971403668|H,0.1075317386,-2.5020313034 ,0.2349189594|H,-1.3692332536,-0.7884245808,-1.315178708|H,-2.04528292 3,1.2677377822,-0.2337255021|H,0.1075216767,2.5020320158,-0.2349189369 |H,-2.045277919,-1.2677458888,0.2337237446|H,-1.3692375874,0.788419213 1,1.3151775073||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMS D=2.581e-009|RMSF=7.516e-006|Dipole=-0.1485157,-0.0000003,0.|Quadrupol e=1.1522421,0.8935015,-2.0457436,0.0000007,0.0000021,-0.3572274|PG=C01 [X(C6H8)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:43:50 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.252022143,0.7239437278,-0.118651634 C,0,1.2520250073,-0.7239383163,0.1186526998 C,0,0.1054951863,-1.4234759313,0.0927469482 C,0,-1.2034352297,-0.7361267818,-0.2253086165 C,0,-1.203438437,0.7361221191,0.2253075533 C,0,0.1054894306,1.4234766413,-0.0927468899 H,0,2.2027212093,1.2214736119,-0.297138492 H,0,2.2027259581,-1.2214643085,0.2971403668 H,0,0.1075317386,-2.5020313034,0.2349189594 H,0,-1.3692332536,-0.7884245808,-1.315178708 H,0,-2.045282923,1.2677377822,-0.2337255021 H,0,0.1075216767,2.5020320158,-0.2349189369 H,0,-2.045277919,-1.2677458888,0.2337237446 H,0,-1.3692375874,0.7884192131,1.3151775073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0857 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -153.2282 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8574 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2226 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8782 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -78.0636 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0636 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5976 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 161.6558 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 165.8782 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -70.4606 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 45.5976 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8574 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2282 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7148 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 90.8343 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -85.2226 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252022 0.723944 -0.118652 2 6 0 1.252025 -0.723938 0.118653 3 6 0 0.105495 -1.423476 0.092747 4 6 0 -1.203435 -0.736127 -0.225309 5 6 0 -1.203438 0.736122 0.225308 6 6 0 0.105489 1.423477 -0.092747 7 1 0 2.202721 1.221474 -0.297138 8 1 0 2.202726 -1.221464 0.297140 9 1 0 0.107532 -2.502031 0.234919 10 1 0 -1.369233 -0.788425 -1.315179 11 1 0 -2.045283 1.267738 -0.233726 12 1 0 0.107522 2.502032 -0.234919 13 1 0 -2.045278 -1.267746 0.233724 14 1 0 -1.369238 0.788419 1.315178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929282 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929282 9 H 3.441190 2.117781 1.087887 2.246967 3.493476 10 H 3.254215 2.988482 2.135502 1.103649 2.173667 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493476 2.246967 13 H 3.868227 3.343826 2.161007 1.096371 2.173534 14 H 2.988482 3.254215 2.926030 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926030 4.223145 3.942840 2.742277 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 3.764953 13 H 3.460500 4.952123 4.248729 2.481542 1.756668 14 H 2.135502 3.942840 4.223145 3.764953 3.066792 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578214 4.366394 0.000000 14 H 1.756668 2.742277 2.419584 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 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210896 1.227155 0.272704 8 1 0 -2.210896 -1.227156 -0.272704 9 1 0 -0.115699 -2.506222 -0.184940 10 1 0 1.361063 -0.762018 1.330651 11 1 0 2.037108 1.272154 0.208378 12 1 0 -0.115699 2.506222 0.184940 13 1 0 2.037108 -1.272154 -0.208378 14 1 0 1.361063 0.762018 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547711 5.0411551 2.6739986 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425277776 1.372252277946 0.196873564979 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 -2.381425277776 1.372252277946 0.196873564979 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 -2.381425277776 1.372252277946 0.196873564979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425277776 1.372252277946 0.196873564979 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424989280 -1.372252767263 -0.196873580004 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 -2.381424989280 -1.372252767263 -0.196873580004 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 -2.381424989280 -1.372252767263 -0.196873580004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424989280 -1.372252767263 -0.196873580004 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214794755609 -2.692942380247 -0.121548027542 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 -0.214794755609 -2.692942380247 -0.121548027542 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 -0.214794755609 -2.692942380247 -0.121548027542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214794755609 -2.692942380247 -0.121548027542 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258722718001 -1.382299328918 0.453447124231 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 2.258722718001 -1.382299328918 0.453447124231 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 2.258722718001 -1.382299328918 0.453447124231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258722718001 -1.382299328918 0.453447124231 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258722419289 1.382299794742 -0.453447127603 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 2.258722419289 1.382299794742 -0.453447127603 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 2.258722419289 1.382299794742 -0.453447127603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258722419289 1.382299794742 -0.453447127603 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214795317750 2.692942342032 0.121548043233 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 -0.214795317750 2.692942342032 0.121548043233 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 -0.214795317750 2.692942342032 0.121548043233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214795317750 2.692942342032 0.121548043233 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177988028246 2.318987648682 0.515335255470 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 -4.177988028246 2.318987648682 0.515335255470 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177987540207 -2.318988523319 -0.515335245633 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 -4.177987540207 -2.318988523319 -0.515335245633 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218639006562 -4.736072456279 -0.349485296148 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 -0.218639006562 -4.736072456279 -0.349485296148 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572036675585 -1.440005393846 2.514565094568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572036675585 -1.440005393846 2.514565094568 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849576153291 2.404022585631 0.393777385466 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 3.849576153291 2.404022585631 0.393777385466 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218639981515 4.736072407371 0.349485383038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.218639981515 4.736072407371 0.349485383038 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849576638879 -2.404021774893 -0.393777452511 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 3.849576638879 -2.404021774893 -0.393777452511 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572036307523 1.440005876912 -2.514565108020 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 2.572036307523 1.440005876912 -2.514565108020 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609327410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Cyclohexadiene + Dioxole\cyclohexadiene_b3lyp.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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11374 0.10151 0.69262 2 2S -0.00011 -0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 -0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 -0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 -0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69235 -0.69412 -0.11409 32 2S 0.00084 0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 -0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 -0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 -0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 -0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 -0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 -0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 -0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 -0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69229 0.69418 -0.11409 77 2S 0.00084 -0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 -0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 -0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 104 2S -0.00016 0.00579 0.01531 0.00892 0.03809 105 14 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08085 -0.10985 -0.15816 4 2PY 0.14376 -0.10993 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 -0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 -0.00018 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-0.03658 0.17422 -0.02885 0.20469 0.07118 33 2PX -0.14508 -0.26493 0.33604 -0.40732 -0.19730 34 2PY 0.19885 0.19958 -0.07904 0.19572 0.08635 35 2PZ 0.01228 0.01304 0.02647 -0.02101 -0.00513 36 3S 2.47000 1.09084 -0.24735 0.62010 1.60217 37 3PX -0.07867 -0.46491 1.06728 -1.32641 0.20357 38 3PY 0.93128 0.43688 -0.04527 -0.01371 0.79285 39 3PZ 0.17283 0.04091 0.09425 -0.26720 0.12217 40 4XX 0.20733 0.69292 0.20753 0.12670 0.60749 41 4YY 0.20387 -0.40999 -0.35479 0.05608 -0.49057 42 4ZZ -0.36963 -0.37157 0.02402 -0.08759 -0.19476 43 4XY -0.02914 -0.36438 0.71637 -0.67277 0.03182 44 4XZ 0.01007 -0.02198 0.13996 -0.04594 0.16765 45 4YZ 0.12062 -0.02324 -0.00454 -0.10218 -0.02277 46 4 C 1S -0.02142 0.01296 0.04021 -0.00247 0.04093 47 2S 0.13741 -0.05118 -0.06130 0.00528 0.03379 48 2PX 0.10114 0.07693 0.18149 -0.12325 0.11875 49 2PY 0.24723 0.08380 0.09268 -0.14703 0.06040 50 2PZ -0.05278 0.02015 0.04129 0.00252 0.03274 51 3S -0.26340 -0.13124 -0.78769 0.30383 -1.33060 52 3PX 0.54945 0.08245 0.40511 -0.48231 0.35062 53 3PY 0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ -0.03618 -0.11133 0.15987 0.06733 0.17216 55 4XX -0.56401 0.12125 -0.18337 0.33502 0.04200 56 4YY 0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ -0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY -0.09433 -0.18077 -0.34377 0.14869 -0.35469 59 4XZ -0.10000 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ -0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S 0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S -0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX -0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY 0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ -0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S 0.26340 -0.13124 -0.78769 -0.30383 1.33060 67 3PX -0.54945 0.08245 0.40511 0.48231 -0.35062 68 3PY 0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ -0.03618 0.11133 -0.15987 0.06733 0.17216 70 4XX 0.56401 0.12125 -0.18337 -0.33502 -0.04200 71 4YY -0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ 0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY -0.09433 0.18077 0.34377 0.14869 -0.35469 74 4XZ -0.10000 0.11252 0.20293 0.08920 -0.04021 75 4YZ 0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S 0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S 0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX 0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY 0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ 0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S -2.47000 1.09084 -0.24735 -0.62010 -1.60217 82 3PX 0.07867 -0.46491 1.06728 1.32641 -0.20357 83 3PY 0.93128 -0.43688 0.04527 -0.01371 0.79285 84 3PZ 0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY -0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ 0.36963 -0.37157 0.02402 0.08759 0.19476 88 4XY -0.02914 0.36438 -0.71637 -0.67277 0.03182 89 4XZ 0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ -0.12062 -0.02324 -0.00454 0.10218 0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S 0.27401 -0.03584 0.10992 -0.01451 0.08908 93 8 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S -0.27401 -0.03584 0.10992 0.01451 -0.08908 95 9 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S -0.02651 0.05399 -0.02063 -0.00312 0.02254 99 11 H 1S -0.10333 -0.08783 -0.07748 0.01833 0.04307 100 2S -0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 12 H 1S 0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S -0.24601 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S 0.10333 -0.08783 -0.07748 -0.01833 -0.04307 104 2S 0.03958 0.02027 -0.02455 0.00970 0.14329 105 14 H 1S -0.06626 -0.01483 -0.01268 0.03113 -0.01736 106 2S 0.02651 0.05399 -0.02063 0.00312 -0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84344 -0.90976 -0.92897 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 0.90976 -0.92897 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 22 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 23 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 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-0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59238 1.05837 -1.36809 1.65952 52 3PX 0.09426 0.02885 0.00747 0.27254 0.00209 53 3PY -0.08626 0.16051 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 68 3PY 0.08626 0.16051 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00614 -0.02046 -0.08175 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-0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89205 82 3PX 0.06217 83 3PY -0.49221 84 3PZ -0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S -0.00601 104 2S -0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 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42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606489 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359874 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002543 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609327410D+02 E-N=-9.769113071294D+02 KE= 2.310703015952D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408896 1.816893 38 V 0.482374 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561524 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448197 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483694 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015952D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5881 -7.8219 -4.9415 -0.0008 -0.0006 0.0004 Low frequencies --- 189.1877 300.9958 480.9316 Diagonal vibrational polarizability: 0.9949494 1.1421427 3.9889867 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1877 300.9954 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3751 572.5834 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6815 858.7737 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2281 971.2254 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 14 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 14 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9256 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4019 1418.5324 1456.0628 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4705 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2955 2979.8673 2991.0244 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 14 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6363 3075.9605 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9964 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.52 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 14 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2063 3187.6907 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2537 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 357.03718 358.00153 674.92226 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125766 Total V=0 0.994791D+13 12.997732 29.928383 Vib (Bot) 0.110805D-55 -55.955440 -128.842162 Vib (Bot) 1 0.105820D+01 0.024570 0.056574 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167038D+01 0.222816 0.513053 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007784 0.000016521 -0.000001040 2 6 -0.000007784 -0.000016520 0.000001040 3 6 0.000016660 -0.000000066 -0.000000860 4 6 -0.000018357 0.000010452 -0.000007169 5 6 -0.000018357 -0.000010451 0.000007171 6 6 0.000016660 0.000000064 0.000000858 7 1 0.000001281 -0.000001982 0.000001831 8 1 0.000001281 0.000001982 -0.000001831 9 1 0.000001308 0.000000260 -0.000003141 10 1 0.000001361 -0.000002003 0.000004201 11 1 0.000005532 -0.000000648 0.000000998 12 1 0.000001308 -0.000000259 0.000003142 13 1 0.000005531 0.000000648 -0.000000998 14 1 0.000001361 0.000002004 -0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018357 RMS 0.000007517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012395 RMS 0.000003223 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018626 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.641776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2282 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2226 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0636 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0636 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5976 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6558 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4606 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5976 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2282 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C6H8|EO1013|15-Dec -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.252022143,0.7239437278,-0.118651 634|C,1.2520250073,-0.7239383163,0.1186526998|C,0.1054951863,-1.423475 9313,0.0927469482|C,-1.2034352297,-0.7361267818,-0.2253086165|C,-1.203 438437,0.7361221191,0.2253075533|C,0.1054894306,1.4234766413,-0.092746 8899|H,2.2027212093,1.2214736119,-0.297138492|H,2.2027259581,-1.221464 3085,0.2971403668|H,0.1075317386,-2.5020313034,0.2349189594|H,-1.36923 32536,-0.7884245808,-1.315178708|H,-2.045282923,1.2677377822,-0.233725 5021|H,0.1075216767,2.5020320158,-0.2349189369|H,-2.045277919,-1.26774 58888,0.2337237446|H,-1.3692375874,0.7884192131,1.3151775073||Version= 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