Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9416. 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 03-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadi ene-631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59744 0.33546 0. C -1.59781 1.79132 -0.16059 C -0.44765 2.48263 -0.12939 C 0.87559 1.81177 0.10419 C 0.876 0.31608 -0.26487 C -0.44705 -0.35535 -0.03187 H -2.56169 -0.14518 0.14566 H -2.56231 2.27145 -0.30615 H -0.41446 3.56326 -0.24069 H 1.67485 2.33053 -0.45982 H 1.67507 -0.20219 0.29993 H -0.41346 -1.43608 0.0784 H 1.13515 1.93003 1.17906 H 1.13647 0.19787 -1.33947 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) 1.5019 estimate D2E/DX2 ! ! R7 R(3,9) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.5405 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,13) 1.1121 estimate D2E/DX2 ! ! R11 R(5,6) 1.5019 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,14) 1.112 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6091 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9937 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3972 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6077 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9925 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3997 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.905 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4028 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6673 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.369 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3339 estimate D2E/DX2 ! ! A12 A(3,4,13) 107.9662 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4299 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.5565 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9045 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3694 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4153 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5585 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3245 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.9836 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9093 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9117 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.401 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6623 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.64 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.2129 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.241 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.9061 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.5398 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6408 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5858 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.4848 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.6006 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.7052 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.5547 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.45 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.4342 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.5676 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -98.1301 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.3412 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.2078 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 80.0945 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6288 estimate D2E/DX2 ! ! D20 D(3,4,5,11) -156.2355 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 88.0646 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.2583 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 80.135 estimate D2E/DX2 ! ! D24 D(10,4,5,14) -35.5649 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 88.0406 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -35.5662 estimate D2E/DX2 ! ! D27 D(13,4,5,14) -151.2661 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.3762 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.4026 estimate D2E/DX2 ! ! D30 D(11,5,6,1) 146.4838 estimate D2E/DX2 ! ! D31 D(11,5,6,12) -35.295 estimate D2E/DX2 ! ! D32 D(14,5,6,1) -98.2033 estimate D2E/DX2 ! ! D33 D(14,5,6,12) 80.018 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 -1.597444 0.335463 0.000000 2 6 0 -1.597814 1.791315 -0.160586 3 6 0 -0.447654 2.482634 -0.129385 4 6 0 0.875595 1.811772 0.104188 5 6 0 0.875996 0.316082 -0.264870 6 6 0 -0.447046 -0.355353 -0.031870 7 1 0 -2.561690 -0.145180 0.145657 8 1 0 -2.562313 2.271453 -0.306145 9 1 0 -0.414459 3.563260 -0.240686 10 1 0 1.674849 2.330533 -0.459815 11 1 0 1.675070 -0.202190 0.299930 12 1 0 -0.413458 -1.436078 0.078395 13 1 0 1.135147 1.930034 1.179055 14 1 0 1.136470 0.197872 -1.339470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464682 0.000000 3 C 2.439078 1.342298 0.000000 4 C 2.882059 2.487625 1.501866 0.000000 5 C 2.487657 2.882173 2.542509 1.540549 0.000000 6 C 1.342259 2.439061 2.839662 2.542503 1.501850 7 H 1.087200 2.184686 3.383815 3.955542 3.492704 8 H 2.184663 1.087188 2.132516 3.492691 3.955648 9 H 3.446166 2.132260 1.086850 2.202473 3.494284 10 H 3.860005 3.330258 2.153448 1.107258 2.175818 11 H 3.329921 3.859781 3.449427 2.175665 1.107305 12 H 2.132212 3.446139 3.924366 3.494403 2.202405 13 H 3.376371 3.046795 2.126650 1.112067 2.181036 14 H 3.047523 3.377149 3.032143 2.181027 1.112019 6 7 8 9 10 6 C 0.000000 7 H 2.132465 0.000000 8 H 3.383739 2.458504 0.000000 9 H 3.924308 4.302603 2.507255 0.000000 10 H 3.449574 4.944089 4.240359 2.435742 0.000000 11 H 2.153352 4.239951 4.943850 4.340163 2.644220 12 H 1.086855 2.507158 4.302468 5.009510 4.340283 13 H 3.031941 4.363603 3.999199 2.661648 1.771319 14 H 2.126828 3.999959 4.364458 3.865041 2.368942 11 12 13 14 11 H 0.000000 12 H 2.435879 0.000000 13 H 2.368704 3.865274 0.000000 14 H 1.771376 2.661280 3.056690 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 1.271067 0.728201 0.080414 2 6 0 1.271438 -0.727651 -0.080172 3 6 0 0.121278 -1.418971 -0.048971 4 6 0 -1.201971 -0.748110 0.184602 5 6 0 -1.202373 0.747580 -0.184456 6 6 0 0.120668 1.419016 0.048544 7 1 0 2.235312 1.208845 0.226071 8 1 0 2.235937 -1.207788 -0.225731 9 1 0 0.088084 -2.499597 -0.160272 10 1 0 -2.001225 -1.266871 -0.379401 11 1 0 -2.001448 1.265852 0.380344 12 1 0 0.087079 2.499741 0.158809 13 1 0 -1.461523 -0.866372 1.259469 14 1 0 -1.462848 0.865790 -1.259056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834426 5.0086527 2.6462747 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.401967671317 1.376100642179 0.151960480198 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 2.401967671317 1.376100642179 0.151960480198 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 2.401967671317 1.376100642179 0.151960480198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.401967671317 1.376100642179 0.151960480198 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.402668751532 -1.375060927356 -0.151503080577 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 2.402668751532 -1.375060927356 -0.151503080577 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 2.402668751532 -1.375060927356 -0.151503080577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.402668751532 -1.375060927356 -0.151503080577 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.229182235995 -2.681465994284 -0.092541735505 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 0.229182235995 -2.681465994284 -0.092541735505 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 0.229182235995 -2.681465994284 -0.092541735505 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.229182235995 -2.681465994284 -0.092541735505 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.271396846643 -1.413722251494 0.348847266531 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 -2.271396846643 -1.413722251494 0.348847266531 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 -2.271396846643 -1.413722251494 0.348847266531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.271396846643 -1.413722251494 0.348847266531 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.272156559854 1.412722227683 -0.348571280619 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 -2.272156559854 1.412722227683 -0.348571280619 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 -2.272156559854 1.412722227683 -0.348571280619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.272156559854 1.412722227683 -0.348571280619 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.228029614687 2.681552203618 0.091734908343 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 0.228029614687 2.681552203618 0.091734908343 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 0.228029614687 2.681552203618 0.091734908343 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.228029614687 2.681552203618 0.091734908343 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.224127914864 2.284385526061 0.427212319536 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 4.224127914864 2.284385526061 0.427212319536 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.225308337505 -2.282389006827 -0.426569726754 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 4.225308337505 -2.282389006827 -0.426569726754 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.166454173617 -4.723553229261 -0.302870143822 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 0.166454173617 -4.723553229261 -0.302870143822 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.781767346808 -2.394039502873 -0.716963941595 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 -3.781767346808 -2.394039502873 -0.716963941595 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.782188249579 2.392113337301 0.718746039235 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 -3.782188249579 2.392113337301 0.718746039235 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.164556096605 4.723826435171 0.300105560386 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 0.164556096605 4.723826435171 0.300105560386 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.761878891043 -1.637205378867 2.380051525808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.761878891043 -1.637205378867 2.380051525808 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.764381237366 1.636106417214 -2.379270983018 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 -2.764381237366 1.636106417214 -2.379270983018 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 218.3741458170 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) = -233.417419137 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 -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73573 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50003 -0.47832 -0.44087 -0.41872 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36356 -0.32906 -0.31186 Alpha occ. eigenvalues -- -0.30072 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09759 0.13410 0.13699 Alpha virt. eigenvalues -- 0.14997 0.16855 0.17485 0.19444 0.21604 Alpha virt. eigenvalues -- 0.23698 0.26271 0.26639 0.34701 0.42528 Alpha virt. eigenvalues -- 0.48709 0.50168 0.52890 0.54721 0.58424 Alpha virt. eigenvalues -- 0.58820 0.60857 0.61082 0.63700 0.64830 Alpha virt. eigenvalues -- 0.65611 0.66085 0.71690 0.73288 0.76722 Alpha virt. eigenvalues -- 0.83292 0.85248 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96802 Alpha virt. eigenvalues -- 1.04688 1.06101 1.07639 1.16833 1.23549 Alpha virt. eigenvalues -- 1.34776 1.36549 1.41138 1.49509 1.51542 Alpha virt. eigenvalues -- 1.58322 1.62080 1.72413 1.75279 1.85147 Alpha virt. eigenvalues -- 1.87242 1.87527 1.93262 1.96226 2.00913 Alpha virt. eigenvalues -- 2.04291 2.06404 2.16612 2.19659 2.21803 Alpha virt. eigenvalues -- 2.23964 2.33847 2.36169 2.39495 2.51278 Alpha virt. eigenvalues -- 2.54008 2.56764 2.61869 2.67867 2.69144 Alpha virt. eigenvalues -- 2.74924 2.96036 3.20052 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36368 4.39083 4.62037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.00050 -0.00099 0.14308 -0.06497 0.69477 2 2S -0.00012 -0.00018 0.00653 -0.00301 0.03453 3 2PX 0.00011 0.00000 0.00030 -0.00015 -0.00010 4 2PY 0.00001 0.00004 -0.00010 0.00017 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00000 6 3S 0.00034 0.00281 0.00321 -0.00267 -0.00828 7 3PX -0.00011 -0.00131 -0.00221 0.00180 0.00131 8 3PY 0.00037 -0.00147 0.00029 -0.00011 -0.00068 9 3PZ 0.00001 -0.00014 -0.00022 0.00011 0.00010 10 4XX 0.00000 -0.00005 -0.00156 0.00073 -0.00653 11 4YY 0.00002 -0.00002 -0.00161 0.00072 -0.00682 12 4ZZ -0.00010 -0.00005 -0.00155 0.00068 -0.00679 13 4XY -0.00004 0.00001 0.00007 0.00001 -0.00007 14 4XZ 0.00001 -0.00002 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 16 2 C 1S 0.00047 0.00101 0.08147 0.13431 0.68919 17 2S -0.00012 0.00018 0.00369 0.00617 0.03425 18 2PX 0.00011 0.00000 0.00016 0.00030 -0.00010 19 2PY -0.00001 0.00004 -0.00002 0.00020 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 -0.00001 0.00000 21 3S 0.00042 -0.00279 0.00114 0.00402 -0.00813 22 3PX -0.00015 0.00131 -0.00081 -0.00274 0.00128 23 3PY -0.00032 -0.00148 -0.00018 -0.00025 0.00071 24 3PZ 0.00000 -0.00014 0.00012 0.00021 -0.00010 25 4XX 0.00000 0.00005 -0.00088 -0.00148 -0.00648 26 4YY 0.00002 0.00002 -0.00092 -0.00151 -0.00677 27 4ZZ -0.00010 0.00005 -0.00089 -0.00144 -0.00674 28 4XY 0.00004 0.00001 -0.00006 -0.00002 0.00006 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 0.01542 0.01684 0.45622 0.86727 -0.11743 32 2S 0.00049 0.00064 0.02265 0.04322 -0.00631 33 2PX 0.00014 0.00007 -0.00006 -0.00015 -0.00021 34 2PY -0.00014 -0.00001 0.00005 0.00014 -0.00021 35 2PZ 0.00000 -0.00003 0.00000 0.00004 -0.00002 36 3S 0.00305 0.00520 -0.00640 -0.01388 0.00521 37 3PX -0.00190 -0.00170 0.00008 0.00009 0.00117 38 3PY 0.00120 0.00218 -0.00091 -0.00243 0.00153 39 3PZ 0.00024 0.00038 -0.00021 -0.00029 0.00010 40 4XX -0.00043 -0.00042 -0.00419 -0.00805 0.00090 41 4YY -0.00023 -0.00027 -0.00428 -0.00811 0.00098 42 4ZZ -0.00033 -0.00026 -0.00442 -0.00832 0.00100 43 4XY 0.00008 0.00011 0.00008 0.00013 -0.00002 44 4XZ 0.00002 0.00005 0.00000 -0.00003 0.00001 45 4YZ -0.00004 0.00004 0.00000 0.00002 0.00000 46 4 C 1S 0.69134 0.71253 -0.01009 -0.02063 0.00213 47 2S 0.03472 0.03631 -0.00068 -0.00119 0.00006 48 2PX 0.00006 0.00004 -0.00016 -0.00017 -0.00004 49 2PY -0.00004 0.00005 -0.00007 0.00010 0.00001 50 2PZ 0.00004 -0.00003 -0.00004 0.00011 -0.00002 51 3S -0.01051 -0.01927 0.00144 0.00428 -0.00060 52 3PX -0.00091 -0.00151 0.00099 0.00194 -0.00026 53 3PY 0.00122 -0.00223 -0.00004 -0.00018 0.00000 54 3PZ -0.00017 0.00088 0.00035 -0.00065 0.00013 55 4XX -0.00633 -0.00631 -0.00006 -0.00010 0.00004 56 4YY -0.00654 -0.00614 -0.00002 -0.00003 0.00002 57 4ZZ -0.00625 -0.00623 0.00002 0.00013 -0.00004 58 4XY 0.00003 -0.00001 0.00010 0.00016 -0.00004 59 4XZ 0.00002 0.00006 0.00004 0.00003 -0.00002 60 4YZ 0.00009 -0.00002 -0.00004 -0.00004 0.00002 61 5 C 1S 0.71235 -0.69152 -0.01996 0.01134 0.00215 62 2S 0.03579 -0.03526 -0.00123 0.00060 0.00006 63 2PX 0.00006 -0.00004 -0.00023 0.00005 -0.00004 64 2PY 0.00004 0.00005 0.00000 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 -0.00003 0.00011 0.00002 66 3S -0.01108 0.01895 0.00360 -0.00272 -0.00063 67 3PX -0.00095 0.00149 0.00192 -0.00104 -0.00027 68 3PY -0.00115 -0.00226 0.00013 -0.00012 0.00001 69 3PZ 0.00014 0.00089 0.00007 -0.00073 -0.00013 70 4XX -0.00652 0.00611 -0.00011 0.00005 0.00004 71 4YY -0.00672 0.00594 -0.00003 0.00001 0.00002 72 4ZZ -0.00643 0.00604 0.00009 -0.00010 -0.00004 73 4XY -0.00003 -0.00001 -0.00017 0.00007 0.00004 74 4XZ -0.00002 0.00006 -0.00005 0.00001 0.00002 75 4YZ 0.00009 0.00002 -0.00005 0.00001 0.00002 76 6 C 1S 0.01591 -0.01636 0.86587 -0.45886 -0.11830 77 2S 0.00051 -0.00063 0.04308 -0.02291 -0.00636 78 2PX 0.00015 -0.00007 -0.00013 0.00009 -0.00021 79 2PY 0.00014 0.00000 -0.00012 0.00009 0.00021 80 2PZ 0.00000 -0.00003 -0.00003 0.00003 0.00002 81 3S 0.00321 -0.00511 -0.01311 0.00785 0.00529 82 3PX -0.00195 0.00164 0.00012 -0.00003 0.00118 83 3PY -0.00127 0.00215 0.00212 -0.00149 -0.00156 84 3PZ -0.00025 0.00037 0.00034 -0.00011 -0.00010 85 4XX -0.00045 0.00041 -0.00800 0.00428 0.00090 86 4YY -0.00023 0.00027 -0.00811 0.00429 0.00098 87 4ZZ -0.00033 0.00025 -0.00834 0.00437 0.00101 88 4XY -0.00008 0.00011 -0.00014 0.00006 0.00002 89 4XZ -0.00003 0.00005 0.00002 -0.00003 -0.00001 90 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 91 7 H 1S -0.00004 0.00007 -0.00006 0.00000 -0.00032 92 2S 0.00010 0.00040 0.00066 -0.00034 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00005 -0.00003 -0.00031 94 2S 0.00011 -0.00039 0.00035 0.00065 0.00115 95 9 H 1S -0.00007 -0.00004 -0.00019 -0.00036 0.00003 96 2S 0.00034 0.00030 0.00073 0.00125 0.00009 97 10 H 1S -0.00006 0.00018 0.00002 -0.00010 0.00002 98 2S 0.00174 0.00209 0.00041 0.00001 0.00007 99 11 H 1S -0.00006 -0.00018 -0.00004 0.00010 0.00002 100 2S 0.00180 -0.00203 0.00034 0.00022 0.00007 101 12 H 1S -0.00008 0.00004 -0.00036 0.00019 0.00004 102 2S 0.00035 -0.00029 0.00130 -0.00062 0.00009 103 13 H 1S -0.00008 0.00025 -0.00016 -0.00017 0.00001 104 2S 0.00202 0.00194 0.00000 0.00054 -0.00008 105 14 H 1S -0.00007 -0.00025 -0.00022 0.00005 0.00001 106 2S 0.00207 -0.00188 0.00031 -0.00045 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73573 -0.73537 -0.61221 1 1 C 1S -0.69156 -0.09459 0.10688 0.07078 -0.08166 2 2S -0.03494 0.18049 -0.20883 -0.14058 0.16625 3 2PX 0.00019 -0.05320 -0.00128 0.06322 -0.01280 4 2PY 0.00030 -0.02131 0.04021 -0.08266 0.10013 5 2PZ 0.00003 -0.00607 0.00474 -0.00072 0.01321 6 3S 0.01773 0.11777 -0.15131 -0.09210 0.12213 7 3PX -0.00407 -0.00427 -0.01021 -0.01014 0.02882 8 3PY -0.00311 -0.00420 0.00764 -0.01917 0.02990 9 3PZ -0.00057 -0.00032 0.00006 -0.00161 0.00662 10 4XX 0.00620 0.00285 0.00106 -0.00651 0.00382 11 4YY 0.00604 0.00287 -0.00515 0.00717 -0.00766 12 4ZZ 0.00648 -0.01027 0.01057 0.00635 -0.00662 13 4XY 0.00016 -0.00053 -0.00088 0.00511 0.00013 14 4XZ 0.00000 0.00116 -0.00116 -0.00107 0.00078 15 4YZ -0.00006 0.00143 -0.00213 0.00024 -0.00007 16 2 C 1S 0.69713 -0.09458 0.10643 -0.07146 0.08168 17 2S 0.03522 0.18047 -0.20793 0.14191 -0.16628 18 2PX -0.00019 -0.05321 -0.00166 -0.06318 0.01273 19 2PY 0.00030 0.02129 -0.04074 -0.08242 0.10010 20 2PZ 0.00003 0.00604 -0.00472 -0.00073 0.01325 21 3S -0.01780 0.11776 -0.15073 0.09306 -0.12216 22 3PX 0.00408 -0.00427 -0.01013 0.01021 -0.02885 23 3PY -0.00310 0.00420 -0.00777 -0.01911 0.02988 24 3PZ -0.00057 0.00032 -0.00007 -0.00161 0.00661 25 4XX -0.00625 0.00285 0.00109 0.00650 -0.00383 26 4YY -0.00610 0.00287 -0.00519 -0.00714 0.00766 27 4ZZ -0.00653 -0.01027 0.01053 -0.00642 0.00662 28 4XY 0.00016 0.00053 0.00092 0.00511 0.00013 29 4XZ 0.00000 -0.00116 0.00115 -0.00107 0.00078 30 4YZ 0.00006 0.00143 -0.00213 -0.00022 0.00006 31 3 C 1S -0.10511 -0.09344 0.01332 -0.12707 0.01629 32 2S -0.00571 0.17794 -0.02591 0.24760 -0.03183 33 2PX -0.00014 0.00900 -0.11123 0.01584 -0.17694 34 2PY -0.00015 0.05392 -0.01224 0.01933 -0.00996 35 2PZ 0.00001 0.00481 0.00837 0.00445 0.02480 36 3S 0.00859 0.11452 -0.02328 0.19639 -0.04512 37 3PX 0.00107 -0.00190 -0.01988 -0.00154 -0.04359 38 3PY 0.00328 0.00372 -0.00463 -0.00222 -0.00774 39 3PZ 0.00016 0.00038 0.00141 0.00039 0.00629 40 4XX 0.00068 0.00322 0.00219 0.00280 0.00229 41 4YY 0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ 0.00089 -0.00995 0.00162 -0.01210 0.00186 43 4XY -0.00005 0.00092 -0.00962 0.00156 -0.00825 44 4XZ 0.00003 -0.00143 -0.00123 -0.00183 -0.00178 45 4YZ -0.00001 0.00130 0.00062 0.00178 0.00138 46 4 C 1S 0.00159 -0.08891 -0.11057 -0.06460 -0.09969 47 2S 0.00028 0.16584 0.21406 0.12454 0.20104 48 2PX -0.00004 0.03811 -0.02292 0.04499 -0.01750 49 2PY 0.00000 0.01954 0.03957 -0.06601 -0.09944 50 2PZ -0.00002 -0.01077 -0.00824 -0.00040 0.02959 51 3S -0.00343 0.13042 0.18423 0.10877 0.19906 52 3PX -0.00112 0.00741 -0.01050 0.00695 -0.01095 53 3PY -0.00059 0.00399 0.00524 -0.01487 -0.03774 54 3PZ 0.00049 0.00117 -0.00154 0.00204 0.01320 55 4XX 0.00009 0.00179 -0.00531 0.00611 -0.00042 56 4YY 0.00005 0.00132 0.00350 -0.00676 -0.01030 57 4ZZ 0.00004 -0.00319 0.00002 -0.00075 0.00399 58 4XY -0.00001 -0.00046 0.00173 -0.00408 0.00253 59 4XZ 0.00002 -0.00094 0.00126 -0.00100 0.00146 60 4YZ 0.00004 -0.00087 -0.00148 0.00243 0.00407 61 5 C 1S -0.00158 -0.08891 -0.11017 0.06528 0.09968 62 2S -0.00028 0.16585 0.21330 -0.12586 -0.20103 63 2PX 0.00004 0.03812 -0.02318 -0.04481 0.01756 64 2PY 0.00000 -0.01952 -0.03999 -0.06578 -0.09943 65 2PZ -0.00002 0.01077 0.00825 -0.00044 0.02958 66 3S 0.00343 0.13042 0.18357 -0.10991 -0.19905 67 3PX 0.00111 0.00740 -0.01054 -0.00687 0.01098 68 3PY -0.00059 -0.00398 -0.00534 -0.01484 -0.03773 69 3PZ 0.00049 -0.00116 0.00156 0.00202 0.01320 70 4XX -0.00009 0.00180 -0.00535 -0.00608 0.00042 71 4YY -0.00005 0.00132 0.00354 0.00674 0.01030 72 4ZZ -0.00004 -0.00319 0.00003 0.00075 -0.00400 73 4XY -0.00001 0.00046 -0.00176 -0.00408 0.00252 74 4XZ 0.00002 0.00094 -0.00126 -0.00099 0.00146 75 4YZ -0.00004 -0.00087 -0.00150 -0.00242 -0.00407 76 6 C 1S 0.10421 -0.09345 0.01412 0.12699 -0.01629 77 2S 0.00566 0.17797 -0.02746 -0.24743 0.03185 78 2PX 0.00014 0.00903 -0.11135 -0.01515 0.17696 79 2PY -0.00015 -0.05392 0.01231 0.01924 -0.00989 80 2PZ 0.00001 -0.00477 -0.00835 0.00447 0.02481 81 3S -0.00855 0.11454 -0.02452 -0.19623 0.04511 82 3PX -0.00106 -0.00190 -0.01987 0.00167 0.04359 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0.00274 103 13 H 1S 0.00010 0.04226 0.06664 0.03869 0.09244 104 2S -0.00014 0.00201 0.01523 0.00586 0.03349 105 14 H 1S -0.00010 0.04226 0.06641 -0.03910 -0.09245 106 2S 0.00014 0.00201 0.01520 -0.00596 -0.03349 11 12 13 14 15 O O O O O Eigenvalues -- -0.58447 -0.50003 -0.47832 -0.44087 -0.41872 1 1 C 1S 0.05625 0.00480 0.06179 -0.02904 -0.00818 2 2S -0.11643 -0.01028 -0.12991 0.05756 0.01416 3 2PX -0.13643 -0.20005 -0.08274 0.10274 -0.15409 4 2PY 0.13944 -0.10377 -0.06509 0.02307 0.22444 5 2PZ 0.00521 -0.02174 0.00189 0.06825 0.02141 6 3S -0.09320 -0.01653 -0.11751 0.09076 0.02041 7 3PX -0.05175 -0.06986 -0.05224 0.01963 -0.05797 8 3PY 0.03490 -0.03247 -0.02400 0.00317 0.08181 9 3PZ -0.00017 -0.00617 0.00158 0.03026 0.00833 10 4XX 0.00312 -0.00260 -0.00505 0.00385 0.00088 11 4YY -0.00407 -0.00195 0.00928 -0.00363 -0.00342 12 4ZZ 0.00442 -0.00020 0.00407 -0.00303 -0.00085 13 4XY -0.00665 0.00155 -0.00956 0.00952 -0.00235 14 4XZ -0.00086 -0.00043 -0.00381 -0.00150 -0.00069 15 4YZ 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0.22375 1.45246 52 3PX 0.72130 -0.11514 0.38318 0.52969 0.40331 53 3PY -0.60587 -0.11476 -0.26299 -0.77417 0.05166 54 3PZ -0.04562 -0.12840 -0.08954 0.06939 -0.15579 55 4XX 0.56014 0.09383 0.19129 0.36850 -0.01775 56 4YY -0.60217 -0.15913 -0.08226 -0.36409 0.05999 57 4ZZ 0.13254 0.12303 -0.19627 0.02663 -0.16527 58 4XY -0.09299 0.16165 -0.33455 -0.12365 -0.36793 59 4XZ -0.09060 0.11294 -0.17921 -0.07478 -0.03786 60 4YZ 0.25691 -0.16014 0.04704 0.14797 -0.00302 61 5 C 1S -0.01121 0.01264 -0.04063 -0.00200 0.04647 62 2S 0.19443 -0.01800 0.10960 -0.00242 0.02307 63 2PX -0.11353 -0.07561 0.20459 -0.12032 -0.13440 64 2PY -0.23126 -0.09794 0.09661 -0.14958 -0.06513 65 2PZ 0.03783 -0.01895 0.03730 0.00374 -0.02628 66 3S -0.75440 -0.15853 0.76832 -0.22388 -1.45274 67 3PX -0.72079 -0.11429 0.38344 -0.52929 -0.40344 68 3PY -0.60582 0.11606 0.26387 -0.77454 0.05132 69 3PZ -0.04552 0.12835 0.08918 0.06994 -0.15601 70 4XX -0.55968 0.09469 0.19160 -0.36844 0.01793 71 4YY 0.60179 -0.16055 -0.08247 0.36406 -0.06024 72 4ZZ -0.13260 0.12392 -0.19629 -0.02657 0.16545 73 4XY -0.09365 -0.16187 0.33474 -0.12412 -0.36788 74 4XZ -0.09044 -0.11254 0.17892 -0.07456 -0.03757 75 4YZ -0.25711 -0.15947 0.04716 -0.14799 0.00315 76 6 C 1S -0.05988 -0.05418 0.01269 0.00389 -0.04820 77 2S -0.07975 0.15235 0.01974 -0.19183 0.07418 78 2PX 0.15993 0.29318 0.30349 -0.41236 0.17723 79 2PY -0.20640 -0.20697 -0.06044 0.18927 -0.08330 80 2PZ -0.00634 -0.00989 0.01989 -0.01457 0.00183 81 3S 3.00630 1.35211 0.15964 -0.73326 1.78580 82 3PX 0.05580 0.58099 1.00607 -1.43798 -0.16969 83 3PY -1.22362 -0.56748 -0.00223 0.05648 -0.85225 84 3PZ -0.16836 -0.05247 0.07942 -0.22477 -0.09880 85 4XX 0.21603 0.68316 -0.29597 -0.13880 0.62317 86 4YY 0.23370 -0.34959 0.40734 -0.04544 -0.50564 87 4ZZ -0.39503 -0.41664 0.00538 0.09940 -0.22916 88 4XY -0.03825 -0.42049 -0.68215 0.68663 0.05464 89 4XZ -0.00423 -0.05495 -0.10066 0.02771 0.13899 90 4YZ 0.10719 -0.00883 0.01520 0.08048 -0.01781 91 7 H 1S 0.09955 -0.06196 0.18072 0.00713 -0.29053 92 2S -0.38825 -0.07406 -0.10619 0.01247 -0.09950 93 8 H 1S -0.09959 -0.06208 0.18077 -0.00718 0.29050 94 2S 0.38797 -0.07447 -0.10642 -0.01246 0.09949 95 9 H 1S 0.15200 0.15997 -0.21726 -0.04082 -0.22391 96 2S -0.31267 0.03348 0.09619 -0.00752 -0.04007 97 10 H 1S -0.10649 -0.08051 0.07927 -0.01897 0.03164 98 2S -0.03529 0.00365 0.01533 0.02218 -0.12837 99 11 H 1S 0.10642 -0.08069 0.07917 0.01892 -0.03143 100 2S 0.03543 0.00368 0.01531 -0.02215 0.12839 101 12 H 1S -0.15183 0.16012 -0.21711 0.04086 0.22391 102 2S 0.31280 0.03302 0.09601 0.00742 0.04004 103 13 H 1S -0.07835 -0.01087 0.00521 -0.03287 -0.01158 104 2S 0.03989 0.05782 0.00893 0.00774 -0.02606 105 14 H 1S 0.07839 -0.01112 0.00515 0.03294 0.01147 106 2S -0.04001 0.05807 0.00895 -0.00770 0.02600 101 102 103 104 105 V V V V V Eigenvalues -- 4.09491 4.16571 4.17130 4.36368 4.39083 1 1 C 1S -0.26882 -0.14330 0.19153 0.08678 0.24372 2 2S 1.78575 0.95023 -1.03663 -0.44468 -1.42707 3 2PX -0.01789 -0.10167 -0.15717 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24 3PZ -0.00817 0.00073 -0.03324 -0.02549 0.04584 25 4XX -1.07685 0.45118 0.82029 0.44983 -1.00500 26 4YY -0.95419 0.63222 0.64987 0.35670 -1.16002 27 4ZZ -1.03942 0.56900 0.73401 0.29911 -0.90457 28 4XY 0.00667 -0.05384 0.07816 0.12347 -0.10734 29 4XZ 0.00889 -0.00132 -0.00374 -0.01378 -0.00875 30 4YZ 0.01472 0.01799 -0.01865 -0.00934 -0.02272 31 3 C 1S -0.16090 0.29548 -0.13855 -0.26714 0.05348 32 2S 1.13916 -1.82593 0.78184 1.55304 -0.20677 33 2PX 0.08431 -0.01648 -0.17214 -0.03258 0.17192 34 2PY 0.06926 0.04812 -0.06433 -0.14166 0.07217 35 2PZ 0.00124 0.00951 0.00276 -0.01220 -0.01309 36 3S 0.21871 -0.92585 0.64612 1.75646 -0.49942 37 3PX 0.00098 -0.00699 0.23893 -0.07718 -0.29159 38 3PY -0.06467 -0.08813 0.13426 0.38628 -0.17368 39 3PZ 0.01157 -0.00381 0.01989 0.05668 0.02433 40 4XX -0.56053 1.14314 -0.54903 -1.27904 0.26263 41 4YY -0.63425 1.14046 -0.56544 -1.03595 0.20781 42 4ZZ -0.62116 1.14554 -0.50559 -1.00068 0.17414 43 4XY 0.02981 0.02956 -0.16091 -0.00744 0.14300 44 4XZ -0.00873 -0.00427 -0.01762 0.02200 0.01278 45 4YZ 0.00426 0.00615 0.02695 -0.01577 0.00515 46 4 C 1S -0.10925 0.10166 -0.26799 0.21150 0.25128 47 2S 0.65528 -0.47911 1.46563 -1.14712 -1.35113 48 2PX 0.04868 -0.05334 -0.01451 0.09648 0.02188 49 2PY 0.00698 0.06339 0.02081 -0.03417 0.06117 50 2PZ -0.00103 0.02262 -0.00845 -0.00723 -0.01437 51 3S 0.37522 -0.49072 1.04363 -1.31706 -1.70292 52 3PX -0.07373 0.07376 -0.01519 -0.23957 -0.01005 53 3PY -0.07789 -0.08837 -0.09981 0.06731 -0.11143 54 3PZ -0.06349 -0.06807 0.03005 -0.05080 0.00402 55 4XX -0.37997 0.24162 -0.99000 0.92942 0.90939 56 4YY -0.36682 0.38536 -0.88872 0.76364 1.07905 57 4ZZ -0.42407 0.39019 -1.04269 0.78102 0.93525 58 4XY -0.04470 0.08143 -0.02240 -0.11029 -0.00110 59 4XZ -0.01354 0.02399 -0.01693 -0.03963 0.00479 60 4YZ -0.00637 -0.02840 -0.02389 0.06204 -0.05250 61 5 C 1S -0.10928 -0.10181 -0.26795 0.21079 -0.25186 62 2S 0.65541 0.47993 1.46581 -1.14298 1.35418 63 2PX 0.04870 0.05336 -0.01454 0.09642 -0.02215 64 2PY 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0.17776 38 3PY 0.23348 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01391 42 4ZZ -0.02388 43 4XY 0.00955 44 4XZ 0.00669 45 4YZ 0.00183 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70644 49 2PY 0.69340 50 2PZ 0.70841 51 3S 0.59895 52 3PX 0.30009 53 3PY 0.25672 54 3PZ 0.33750 55 4XX 0.00060 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 0.70644 64 2PY 0.69338 65 2PZ 0.70844 66 3S 0.59893 67 3PX 0.30013 68 3PY 0.25670 69 3PZ 0.33747 70 4XX 0.00060 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00979 74 4XZ 0.00714 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74661 79 2PY 0.73950 80 2PZ 0.56638 81 3S 0.52843 82 3PX 0.17775 83 3PY 0.23343 84 3PZ 0.41769 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02389 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53372 92 2S 0.34369 93 8 H 1S 0.53372 94 2S 0.34368 95 9 H 1S 0.53325 96 2S 0.34185 97 10 H 1S 0.52699 98 2S 0.33315 99 11 H 1S 0.52697 100 2S 0.33316 101 12 H 1S 0.53325 102 2S 0.34185 103 13 H 1S 0.52383 104 2S 0.32856 105 14 H 1S 0.52384 106 2S 0.32856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825911 0.429165 -0.031664 -0.028917 -0.030626 0.670270 2 C 0.429165 4.826005 0.670216 -0.030629 -0.028941 -0.031650 3 C -0.031664 0.670216 4.922886 0.372521 -0.028669 -0.037669 4 C -0.028917 -0.030629 0.372521 5.040148 0.362509 -0.028683 5 C -0.030626 -0.028941 -0.028669 0.362509 5.040189 0.372505 6 C 0.670270 -0.031650 -0.037669 -0.028683 0.372505 4.922806 7 H 0.361991 -0.049163 0.006191 -0.000089 0.006350 -0.049855 8 H -0.049160 0.361995 -0.049849 0.006348 -0.000089 0.006189 9 H 0.005227 -0.035664 0.361651 -0.055433 0.004289 0.000227 10 H 0.000788 0.002303 -0.030329 0.365527 -0.032514 0.003499 11 H 0.002294 0.000788 0.003500 -0.032534 0.365538 -0.030340 12 H -0.035665 0.005228 0.000227 0.004289 -0.055439 0.361650 13 H 0.003190 -0.006263 -0.041586 0.360178 -0.035424 0.001171 14 H -0.006241 0.003186 0.001171 -0.035412 0.360129 -0.041552 7 8 9 10 11 12 1 C 0.361991 -0.049160 0.005227 0.000788 0.002294 -0.035665 2 C -0.049163 0.361995 -0.035664 0.002303 0.000788 0.005228 3 C 0.006191 -0.049849 0.361651 -0.030329 0.003500 0.000227 4 C -0.000089 0.006348 -0.055433 0.365527 -0.032534 0.004289 5 C 0.006350 -0.000089 0.004289 -0.032514 0.365538 -0.055439 6 C -0.049855 0.006189 0.000227 0.003499 -0.030340 0.361650 7 H 0.615778 -0.005760 -0.000167 0.000009 -0.000145 -0.007568 8 H -0.005760 0.615757 -0.007565 -0.000145 0.000009 -0.000167 9 H -0.000167 -0.007565 0.604638 -0.004142 -0.000150 0.000012 10 H 0.000009 -0.000145 -0.004142 0.600972 0.001300 -0.000150 11 H -0.000145 0.000009 -0.000150 0.001300 0.600978 -0.004136 12 H -0.007568 -0.000167 0.000012 -0.000150 -0.004136 0.604647 13 H 0.000013 -0.000180 0.002232 -0.037870 -0.009113 -0.000053 14 H -0.000180 0.000013 -0.000053 -0.009104 -0.037862 0.002227 13 14 1 C 0.003190 -0.006241 2 C -0.006263 0.003186 3 C -0.041586 0.001171 4 C 0.360178 -0.035412 5 C -0.035424 0.360129 6 C 0.001171 -0.041552 7 H 0.000013 -0.000180 8 H -0.000180 0.000013 9 H 0.002232 -0.000053 10 H -0.037870 -0.009104 11 H -0.009113 -0.037862 12 H -0.000053 0.002227 13 H 0.609696 0.006400 14 H 0.006400 0.609679 Mulliken charges: 1 1 C -0.116563 2 C -0.116574 3 C -0.118596 4 C -0.299824 5 C -0.299808 6 C -0.118568 7 H 0.122595 8 H 0.122604 9 H 0.124898 10 H 0.139856 11 H 0.139874 12 H 0.124897 13 H 0.147609 14 H 0.147600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006032 2 C 0.006030 3 C 0.006303 4 C -0.012359 5 C -0.012334 6 C 0.006329 Electronic spatial extent (au): = 510.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4275 Y= 0.0001 Z= -0.0001 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1734 YY= -34.7563 ZZ= -38.5359 XY= 0.0004 XZ= 0.0003 YZ= 0.4014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6484 YY= 1.0656 ZZ= -2.7140 XY= 0.0004 XZ= 0.0003 YZ= 0.4014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6550 YYY= 0.0008 ZZZ= 0.0008 XYY= -0.6966 XXY= 0.0008 XXZ= 0.0006 XZZ= -2.9738 YZZ= -0.0008 YYZ= -0.0045 XYZ= 0.4064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9807 YYYY= -298.6334 ZZZZ= -58.1455 XXXY= 0.0030 XXXZ= 0.0015 YYYX= 0.0013 YYYZ= 3.7726 ZZZX= 0.0006 ZZZY= -1.5720 XXYY= -104.0358 XXZZ= -65.0905 YYZZ= -66.6042 XXYZ= 2.9555 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 2.183741458170D+02 E-N=-9.765330423418D+02 KE= 2.310713340360D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186312 15.882195 2 O -10.186112 15.887969 3 O -10.180665 15.878448 4 O -10.180661 15.878916 5 O -10.178186 15.878753 6 O -10.177866 15.886297 7 O -0.830326 1.424500 8 O -0.735731 1.479422 9 O -0.735370 1.570427 10 O -0.612209 1.435754 11 O -0.584465 1.400008 12 O -0.500035 0.935361 13 O -0.478323 1.209484 14 O -0.440866 1.001025 15 O -0.418721 1.378118 16 O -0.408690 1.207563 17 O -0.383883 1.202962 18 O -0.363563 1.065269 19 O -0.329056 1.375292 20 O -0.311858 1.341017 21 O -0.300716 1.026215 22 O -0.203246 1.190672 23 V -0.017222 1.267633 24 V 0.088368 1.112826 25 V 0.097587 1.114565 26 V 0.134103 0.915189 27 V 0.136988 1.050510 28 V 0.149969 1.000488 29 V 0.168553 1.266157 30 V 0.174847 1.226536 31 V 0.194438 1.177245 32 V 0.216041 1.086271 33 V 0.236975 1.438351 34 V 0.262711 1.660824 35 V 0.266389 1.447941 36 V 0.347013 1.431896 37 V 0.425275 1.886927 38 V 0.487086 1.512804 39 V 0.501676 1.713401 40 V 0.528900 1.953520 41 V 0.547205 1.769014 42 V 0.584238 2.162155 43 V 0.588203 1.974754 44 V 0.608572 2.151588 45 V 0.610819 2.059610 46 V 0.636998 2.108564 47 V 0.648295 2.477658 48 V 0.656109 2.008991 49 V 0.660847 2.312725 50 V 0.716898 2.239303 51 V 0.732883 2.198585 52 V 0.767222 2.557954 53 V 0.832918 2.604785 54 V 0.852478 2.738955 55 V 0.856925 2.494186 56 V 0.867480 2.719389 57 V 0.876754 2.633542 58 V 0.907085 2.702685 59 V 0.910162 2.464701 60 V 0.938446 2.609169 61 V 0.944767 2.675983 62 V 0.968017 2.497597 63 V 1.046880 2.081209 64 V 1.061011 2.261268 65 V 1.076394 2.200219 66 V 1.168329 2.278681 67 V 1.235485 2.286456 68 V 1.347757 2.475573 69 V 1.365494 2.406424 70 V 1.411380 2.460006 71 V 1.495092 2.629136 72 V 1.515420 2.709026 73 V 1.583215 2.714501 74 V 1.620795 2.787072 75 V 1.724135 3.066713 76 V 1.752794 2.803054 77 V 1.851473 3.071392 78 V 1.872419 3.152913 79 V 1.875273 3.142447 80 V 1.932618 3.326728 81 V 1.962256 3.505154 82 V 2.009126 3.468471 83 V 2.042914 3.295379 84 V 2.064045 3.407212 85 V 2.166118 3.491717 86 V 2.196595 3.569953 87 V 2.218033 3.541016 88 V 2.239639 3.488953 89 V 2.338466 3.661840 90 V 2.361687 3.714675 91 V 2.394948 3.749440 92 V 2.512783 3.905832 93 V 2.540079 4.147676 94 V 2.567640 3.887403 95 V 2.618693 4.105553 96 V 2.678673 4.283524 97 V 2.691436 4.611987 98 V 2.749242 4.433977 99 V 2.960360 4.843856 100 V 3.200524 4.950185 101 V 4.094907 10.158863 102 V 4.165710 10.207373 103 V 4.171300 10.224765 104 V 4.363684 10.191286 105 V 4.390825 10.253038 106 V 4.620370 10.358634 Total kinetic energy from orbitals= 2.310713340360D+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 0.001057517 0.000055891 0.001535775 2 6 0.001106749 -0.000035870 -0.001534123 3 6 -0.001479160 0.004559002 -0.003892002 4 6 0.008342603 0.000116294 0.004683646 5 6 0.008384246 -0.000093539 -0.004623115 6 6 -0.001440776 -0.004586228 0.003880268 7 1 0.001299918 -0.003291820 -0.000433598 8 1 0.001294159 0.003296507 0.000418918 9 1 -0.004412518 0.001363463 0.000351101 10 1 -0.004425870 -0.002313372 0.004562948 11 1 -0.004435248 0.002307935 -0.004596882 12 1 -0.004408890 -0.001360855 -0.000327759 13 1 -0.000437061 -0.000069889 -0.005060155 14 1 -0.000445670 0.000052481 0.005034977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008384246 RMS 0.003373909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006625574 RMS 0.002401764 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 --- 0.00533 0.01266 0.01443 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27773 0.31018 0.31647 Eigenvalues --- 0.32382 0.32387 0.32887 0.32892 0.35138 Eigenvalues --- 0.35140 0.35179 0.35179 0.35490 0.53760 Eigenvalues --- 0.55626 RFO step: Lambda=-2.17149135D-03 EMin= 5.33326544D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02487201 RMS(Int)= 0.00052694 Iteration 2 RMS(Cart)= 0.00054719 RMS(Int)= 0.00025844 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76785 0.00397 0.00000 0.01210 0.01218 2.78003 R2 2.53650 -0.00175 0.00000 -0.00269 -0.00262 2.53388 R3 2.05451 0.00024 0.00000 0.00069 0.00069 2.05520 R4 2.53658 -0.00180 0.00000 -0.00277 -0.00270 2.53387 R5 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R6 2.83811 0.00593 0.00000 0.01758 0.01758 2.85569 R7 2.05385 0.00118 0.00000 0.00335 0.00335 2.05720 R8 2.91122 0.00336 0.00000 0.01039 0.01020 2.92142 R9 2.09241 -0.00660 0.00000 -0.01994 -0.01994 2.07247 R10 2.10150 -0.00500 0.00000 -0.01534 -0.01534 2.08616 R11 2.83809 0.00593 0.00000 0.01758 0.01757 2.85566 R12 2.09250 -0.00663 0.00000 -0.02001 -0.02001 2.07249 R13 2.10141 -0.00498 0.00000 -0.01526 -0.01526 2.08615 R14 2.05386 0.00118 0.00000 0.00334 0.00334 2.05720 A1 2.10503 0.00167 0.00000 0.00533 0.00521 2.11023 A2 2.04192 0.00276 0.00000 0.01950 0.01936 2.06128 A3 2.13623 -0.00442 0.00000 -0.02477 -0.02490 2.11134 A4 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A5 2.04190 0.00276 0.00000 0.01951 0.01936 2.06127 A6 2.13628 -0.00443 0.00000 -0.02479 -0.02492 2.11136 A7 2.12764 -0.00196 0.00000 -0.01435 -0.01464 2.11301 A8 2.13633 -0.00352 0.00000 -0.02116 -0.02132 2.11502 A9 2.01877 0.00546 0.00000 0.03442 0.03419 2.05296 A10 1.97866 0.00002 0.00000 -0.00629 -0.00682 1.97184 A11 1.92569 -0.00070 0.00000 -0.00300 -0.00300 1.92269 A12 1.88437 0.00056 0.00000 0.00743 0.00778 1.89215 A13 1.90991 0.00065 0.00000 0.00570 0.00601 1.91592 A14 1.91212 0.00015 0.00000 0.00601 0.00599 1.91811 A15 1.84838 -0.00073 0.00000 -0.01007 -0.01014 1.83824 A16 1.97867 0.00000 0.00000 -0.00634 -0.00687 1.97180 A17 1.90966 0.00066 0.00000 0.00585 0.00616 1.91581 A18 1.91216 0.00017 0.00000 0.00612 0.00611 1.91827 A19 1.92553 -0.00069 0.00000 -0.00295 -0.00294 1.92259 A20 1.88467 0.00055 0.00000 0.00725 0.00760 1.89227 A21 1.84847 -0.00074 0.00000 -0.01016 -0.01023 1.83824 A22 2.12776 -0.00196 0.00000 -0.01438 -0.01468 2.11309 A23 2.13630 -0.00352 0.00000 -0.02114 -0.02130 2.11500 A24 2.01869 0.00547 0.00000 0.03443 0.03420 2.05288 D1 -0.18570 -0.00065 0.00000 -0.02429 -0.02456 -0.21026 D2 2.95332 0.00002 0.00000 0.00530 0.00533 2.95865 D3 2.95381 0.00002 0.00000 0.00513 0.00516 2.95897 D4 -0.19035 0.00068 0.00000 0.03473 0.03504 -0.15531 D5 -0.02687 0.00013 0.00000 0.00070 0.00082 -0.02605 D6 -3.13532 0.00079 0.00000 0.04156 0.04080 -3.09453 D7 3.11691 -0.00058 0.00000 -0.03040 -0.02980 3.08711 D8 0.00846 0.00008 0.00000 0.01045 0.01017 0.01863 D9 -0.02794 0.00015 0.00000 0.00132 0.00144 -0.02649 D10 -3.13645 0.00081 0.00000 0.04211 0.04135 -3.09510 D11 3.11637 -0.00057 0.00000 -0.02998 -0.02937 3.08699 D12 0.00785 0.00009 0.00000 0.01081 0.01053 0.01839 D13 0.40900 0.00057 0.00000 0.03959 0.03953 0.44854 D14 2.55809 0.00091 0.00000 0.04022 0.04021 2.59829 D15 -1.71269 -0.00002 0.00000 0.03080 0.03087 -1.68182 D16 -2.76358 -0.00019 0.00000 0.00046 0.00005 -2.76353 D17 -0.61449 0.00014 0.00000 0.00109 0.00072 -0.61377 D18 1.39791 -0.00079 0.00000 -0.00833 -0.00861 1.38930 D19 -0.56948 -0.00121 0.00000 -0.06023 -0.06051 -0.62999 D20 -2.72682 -0.00082 0.00000 -0.05630 -0.05642 -2.78325 D21 1.53702 -0.00039 0.00000 -0.05084 -0.05106 1.48595 D22 -2.72722 -0.00081 0.00000 -0.05615 -0.05628 -2.78350 D23 1.39862 -0.00042 0.00000 -0.05222 -0.05219 1.34643 D24 -0.62073 0.00001 0.00000 -0.04676 -0.04683 -0.66755 D25 1.53660 -0.00038 0.00000 -0.05066 -0.05087 1.48572 D26 -0.62075 0.00001 0.00000 -0.04672 -0.04679 -0.66753 D27 -2.64009 0.00044 0.00000 -0.04127 -0.04143 -2.68152 D28 0.40799 0.00058 0.00000 0.04017 0.04011 0.44810 D29 -2.76465 -0.00019 0.00000 0.00097 0.00056 -2.76409 D30 2.55662 0.00093 0.00000 0.04100 0.04098 2.59761 D31 -0.61601 0.00016 0.00000 0.00180 0.00143 -0.61458 D32 -1.71397 -0.00002 0.00000 0.03139 0.03147 -1.68250 D33 1.39658 -0.00079 0.00000 -0.00781 -0.00808 1.38849 Item Value Threshold Converged? Maximum Force 0.006626 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.090053 0.001800 NO RMS Displacement 0.025007 0.001200 NO Predicted change in Energy=-1.136859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587200 0.334469 0.018219 2 6 0 -1.587548 1.792314 -0.179024 3 6 0 -0.443591 2.491277 -0.151827 4 6 0 0.879344 1.811643 0.115696 5 6 0 0.879762 0.316231 -0.276344 6 6 0 -0.442929 -0.363977 -0.009171 7 1 0 -2.543542 -0.163466 0.160586 8 1 0 -2.544123 2.289762 -0.321529 9 1 0 -0.442691 3.575053 -0.254417 10 1 0 1.686239 2.333895 -0.412446 11 1 0 1.686638 -0.205586 0.252276 12 1 0 -0.441576 -1.447806 0.092888 13 1 0 1.115737 1.918866 1.188695 14 1 0 1.116727 0.208943 -1.349204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471128 0.000000 3 C 2.447157 1.340868 0.000000 4 C 2.876697 2.484511 1.511168 0.000000 5 C 2.484553 2.876789 2.549038 1.545948 0.000000 6 C 1.340871 2.447161 2.858816 2.548984 1.511150 7 H 1.087566 2.203256 3.399273 3.952117 3.484255 8 H 2.203248 1.087565 2.116989 3.484235 3.952197 9 H 3.447552 2.120033 1.088621 2.234810 3.517000 10 H 3.859868 3.326482 2.151481 1.096705 2.177131 11 H 3.326328 3.859783 3.460383 2.177061 1.096714 12 H 2.120032 3.447545 3.946677 3.517010 2.234746 13 H 3.344577 3.032231 2.134516 1.103950 2.184139 14 H 3.032627 3.345070 3.012865 2.184246 1.103943 6 7 8 9 10 6 C 0.000000 7 H 2.116979 0.000000 8 H 3.399252 2.500153 0.000000 9 H 3.946657 4.308403 2.464244 0.000000 10 H 3.460419 4.945324 4.231570 2.469370 0.000000 11 H 2.151394 4.231383 4.945236 4.368525 2.625038 12 H 1.088624 2.464219 4.308348 5.034852 4.368549 13 H 3.012589 4.333987 3.976546 2.693367 1.749678 14 H 2.134585 3.976899 4.334484 3.867950 2.391084 11 12 13 14 11 H 0.000000 12 H 2.469373 0.000000 13 H 2.390838 3.867880 0.000000 14 H 1.749677 2.693094 3.060191 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 1.264247 0.731212 0.092373 2 6 0 1.265974 -0.728284 -0.092252 3 6 0 0.122672 -1.428059 -0.059065 4 6 0 -1.200915 -0.747379 0.202508 5 6 0 -1.202715 0.744586 -0.202453 6 6 0 0.119322 1.428321 0.058889 7 1 0 2.220114 1.231258 0.230473 8 1 0 2.223023 -1.226047 -0.230404 9 1 0 0.122794 -2.512682 -0.152276 10 1 0 -2.007291 -1.274937 -0.321135 11 1 0 -2.010109 1.270198 0.321596 12 1 0 0.116946 2.512990 0.151569 13 1 0 -1.437267 -0.845538 1.276383 14 1 0 -1.439722 0.842367 -1.276211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297864 5.0253495 2.6430700 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 218.1130154459 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001392 0.000012 -0.000471 Ang= 0.17 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. DSYEVD-2 returned Info= 5857 IAlg= 4 N= 106 NDim= 106 NE2= 7444884 trying DSYEV. SCF Done: E(RB3LYP) = -233.418608084 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 -0.001303238 0.002736953 -0.001196771 2 6 -0.001301820 -0.002738661 0.001192837 3 6 0.001775784 0.000957651 -0.000038909 4 6 0.000694186 -0.000830847 0.000515050 5 6 0.000702761 0.000836912 -0.000498319 6 6 0.001769937 -0.000965597 0.000028246 7 1 0.000189041 -0.000491736 0.000204376 8 1 0.000188492 0.000492352 -0.000206077 9 1 -0.000941407 -0.000382114 -0.000524218 10 1 0.000369432 -0.000384895 -0.000027761 11 1 0.000370706 0.000384906 0.000019984 12 1 -0.000943411 0.000382967 0.000536774 13 1 -0.000782530 -0.000562483 -0.000217132 14 1 -0.000787933 0.000564593 0.000211920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738661 RMS 0.000951950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055790 RMS 0.000496546 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= 2.20D-01 DXNew= 5.0454D-01 6.5924D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05904 0.09467 0.09519 0.09750 0.12182 Eigenvalues --- 0.13966 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21214 0.21999 0.28143 0.30908 0.31009 Eigenvalues --- 0.32239 0.32385 0.32890 0.33076 0.35137 Eigenvalues --- 0.35139 0.35179 0.35196 0.37442 0.53757 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37864312D-04 EMin= 5.04826308D-03 Quartic linear search produced a step of 0.10515. Iteration 1 RMS(Cart)= 0.02042462 RMS(Int)= 0.00023862 Iteration 2 RMS(Cart)= 0.00026628 RMS(Int)= 0.00007488 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78003 -0.00206 0.00128 -0.00559 -0.00424 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R4 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R5 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R6 2.85569 0.00043 0.00185 0.00083 0.00265 2.85835 R7 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05647 R8 2.92142 -0.00140 0.00107 -0.00656 -0.00557 2.91585 R9 2.07247 0.00010 -0.00210 0.00061 -0.00149 2.07098 R10 2.08616 -0.00043 -0.00161 -0.00127 -0.00288 2.08328 R11 2.85566 0.00044 0.00185 0.00085 0.00268 2.85834 R12 2.07249 0.00010 -0.00210 0.00060 -0.00150 2.07098 R13 2.08615 -0.00043 -0.00160 -0.00126 -0.00286 2.08329 R14 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05647 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A2 2.06128 0.00058 0.00204 0.00425 0.00629 2.06757 A3 2.11134 -0.00052 -0.00262 -0.00273 -0.00534 2.10600 A4 2.11023 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A5 2.06127 0.00058 0.00204 0.00425 0.00629 2.06756 A6 2.11136 -0.00052 -0.00262 -0.00273 -0.00535 2.10601 A7 2.11301 0.00010 -0.00154 -0.00218 -0.00388 2.10913 A8 2.11502 -0.00108 -0.00224 -0.00565 -0.00784 2.10718 A9 2.05296 0.00099 0.00359 0.00779 0.01142 2.06438 A10 1.97184 -0.00007 -0.00072 -0.00598 -0.00699 1.96485 A11 1.92269 0.00034 -0.00031 0.00656 0.00632 1.92901 A12 1.89215 0.00001 0.00082 -0.00150 -0.00060 1.89155 A13 1.91592 -0.00042 0.00063 -0.00201 -0.00125 1.91467 A14 1.91811 -0.00011 0.00063 -0.00212 -0.00146 1.91666 A15 1.83824 0.00028 -0.00107 0.00588 0.00477 1.84301 A16 1.97180 -0.00007 -0.00072 -0.00596 -0.00698 1.96482 A17 1.91581 -0.00042 0.00065 -0.00196 -0.00119 1.91463 A18 1.91827 -0.00011 0.00064 -0.00217 -0.00150 1.91677 A19 1.92259 0.00034 -0.00031 0.00663 0.00640 1.92898 A20 1.89227 0.00000 0.00080 -0.00158 -0.00070 1.89156 A21 1.83824 0.00028 -0.00108 0.00587 0.00475 1.84299 A22 2.11309 0.00009 -0.00154 -0.00222 -0.00392 2.10917 A23 2.11500 -0.00108 -0.00224 -0.00565 -0.00784 2.10716 A24 2.05288 0.00100 0.00360 0.00784 0.01146 2.06435 D1 -0.21026 0.00021 -0.00258 0.00021 -0.00238 -0.21264 D2 2.95865 0.00001 0.00056 -0.00892 -0.00836 2.95029 D3 2.95897 0.00001 0.00054 -0.00910 -0.00856 2.95041 D4 -0.15531 -0.00018 0.00368 -0.01823 -0.01454 -0.16985 D5 -0.02605 -0.00010 0.00009 -0.00977 -0.00966 -0.03571 D6 -3.09453 -0.00021 0.00429 -0.00961 -0.00543 -3.09996 D7 3.08711 0.00011 -0.00313 -0.00008 -0.00315 3.08396 D8 0.01863 0.00000 0.00107 0.00007 0.00108 0.01971 D9 -0.02649 -0.00010 0.00015 -0.00955 -0.00938 -0.03587 D10 -3.09510 -0.00021 0.00435 -0.00929 -0.00505 -3.10015 D11 3.08699 0.00012 -0.00309 -0.00006 -0.00308 3.08391 D12 0.01839 0.00001 0.00111 0.00021 0.00125 0.01964 D13 0.44854 0.00023 0.00416 0.02731 0.03145 0.47998 D14 2.59829 -0.00011 0.00423 0.02531 0.02950 2.62779 D15 -1.68182 0.00042 0.00325 0.03500 0.03828 -1.64354 D16 -2.76353 0.00026 0.00001 0.02653 0.02646 -2.73707 D17 -0.61377 -0.00009 0.00008 0.02452 0.02451 -0.58926 D18 1.38930 0.00044 -0.00091 0.03421 0.03329 1.42259 D19 -0.62999 -0.00007 -0.00636 -0.03380 -0.04016 -0.67015 D20 -2.78325 -0.00015 -0.00593 -0.03671 -0.04263 -2.82588 D21 1.48595 -0.00019 -0.00537 -0.04143 -0.04683 1.43913 D22 -2.78350 -0.00015 -0.00592 -0.03656 -0.04247 -2.82596 D23 1.34643 -0.00023 -0.00549 -0.03947 -0.04493 1.30150 D24 -0.66755 -0.00027 -0.00492 -0.04420 -0.04913 -0.71668 D25 1.48572 -0.00019 -0.00535 -0.04130 -0.04668 1.43905 D26 -0.66753 -0.00027 -0.00492 -0.04421 -0.04914 -0.71667 D27 -2.68152 -0.00031 -0.00436 -0.04893 -0.05334 -2.73486 D28 0.44810 0.00024 0.00422 0.02753 0.03172 0.47982 D29 -2.76409 0.00026 0.00006 0.02684 0.02683 -2.73726 D30 2.59761 -0.00010 0.00431 0.02566 0.02993 2.62753 D31 -0.61458 -0.00008 0.00015 0.02497 0.02504 -0.58955 D32 -1.68250 0.00042 0.00331 0.03533 0.03867 -1.64384 D33 1.38849 0.00044 -0.00085 0.03465 0.03377 1.42227 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067233 0.001800 NO RMS Displacement 0.020469 0.001200 NO Predicted change in Energy=-1.320850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584154 0.336350 0.023592 2 6 0 -1.584481 1.790406 -0.184572 3 6 0 -0.439146 2.489438 -0.161076 4 6 0 0.879959 1.807295 0.126177 5 6 0 0.880366 0.320583 -0.286790 6 6 0 -0.438491 -0.362153 0.000169 7 1 0 -2.536863 -0.165557 0.177268 8 1 0 -2.537409 2.291849 -0.338417 9 1 0 -0.445524 3.571433 -0.277263 10 1 0 1.700817 2.330756 -0.377026 11 1 0 1.701316 -0.202463 0.216698 12 1 0 -0.444402 -1.444172 0.116181 13 1 0 1.089242 1.895578 1.204949 14 1 0 1.090017 0.232275 -1.365491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468882 0.000000 3 C 2.445595 1.342009 0.000000 4 C 2.871595 2.484012 1.512571 0.000000 5 C 2.484039 2.871637 2.541820 1.543002 0.000000 6 C 1.342013 2.445595 2.856146 2.541789 1.512567 7 H 1.087741 2.205392 3.400572 3.945812 3.482692 8 H 2.205385 1.087743 2.114994 3.482678 3.945851 9 H 3.442784 2.116099 1.088235 2.243179 3.510855 10 H 3.863831 3.334997 2.156677 1.095917 2.173034 11 H 3.334955 3.863807 3.459858 2.173005 1.095918 12 H 2.116097 3.442780 3.943372 3.510851 2.243158 13 H 3.312679 3.015066 2.134165 1.102425 2.179340 14 H 3.015224 3.312896 2.980560 2.179424 1.102428 6 7 8 9 10 6 C 0.000000 7 H 2.114990 0.000000 8 H 3.400562 2.510931 0.000000 9 H 3.943364 4.306437 2.452970 0.000000 10 H 3.459866 4.949420 4.238581 2.481131 0.000000 11 H 2.156654 4.238523 4.949397 4.369807 2.601866 12 H 1.088237 2.452954 4.306413 5.031014 4.369817 13 H 2.980405 4.295701 3.961263 2.713107 1.751013 14 H 2.134176 3.961393 4.295922 3.833028 2.398700 11 12 13 14 11 H 0.000000 12 H 2.481139 0.000000 13 H 2.398552 3.832938 0.000000 14 H 1.751001 2.712982 3.061656 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 1.263501 0.728976 0.094793 2 6 0 1.264294 -0.727624 -0.094751 3 6 0 0.119172 -1.426652 -0.062406 4 6 0 -1.200168 -0.741298 0.215988 5 6 0 -1.200998 0.740008 -0.215968 6 6 0 0.117624 1.426768 0.062341 7 1 0 2.216042 1.233103 0.242113 8 1 0 2.217390 -1.230700 -0.242089 9 1 0 0.125893 -2.510044 -0.164740 10 1 0 -2.020821 -1.271408 -0.280544 11 1 0 -2.022152 1.269199 0.280719 12 1 0 0.123192 2.510184 0.164500 13 1 0 -1.409516 -0.815837 1.295783 14 1 0 -1.410583 0.814442 -1.295728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415519 5.0269247 2.6530641 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 218.2652921705 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000008 0.000315 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) = -233.418798638 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 -0.000599965 0.001282204 -0.000248565 2 6 -0.000605364 -0.001283182 0.000246362 3 6 0.000977150 0.000333341 0.000304550 4 6 -0.000492025 -0.000199658 -0.000566534 5 6 -0.000493554 0.000198401 0.000565687 6 6 0.000973675 -0.000337423 -0.000304947 7 1 0.000009573 0.000047919 0.000118642 8 1 0.000010511 -0.000047649 -0.000119210 9 1 -0.000000028 -0.000165657 -0.000298101 10 1 0.000447848 0.000177456 -0.000158546 11 1 0.000448330 -0.000178140 0.000158040 12 1 -0.000000648 0.000166640 0.000301662 13 1 -0.000336906 -0.000337316 0.000644565 14 1 -0.000338599 0.000343065 -0.000643605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283182 RMS 0.000481350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034120 RMS 0.000247560 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4012D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09776 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16170 0.20718 Eigenvalues --- 0.21133 0.21999 0.28059 0.30996 0.31662 Eigenvalues --- 0.32385 0.32870 0.32890 0.34532 0.35139 Eigenvalues --- 0.35146 0.35179 0.35213 0.37839 0.53721 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54857592D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85820 -0.85820 Iteration 1 RMS(Cart)= 0.03203060 RMS(Int)= 0.00056386 Iteration 2 RMS(Cart)= 0.00063702 RMS(Int)= 0.00018111 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00364 -0.00068 -0.00416 2.77162 R2 2.53604 0.00066 0.00185 0.00105 0.00299 2.53903 R3 2.05553 -0.00001 0.00028 -0.00017 0.00011 2.05564 R4 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85835 -0.00040 0.00228 -0.00238 -0.00017 2.85818 R7 2.05647 -0.00013 -0.00063 0.00003 -0.00059 2.05587 R8 2.91585 -0.00049 -0.00478 -0.00040 -0.00535 2.91050 R9 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07120 R10 2.08328 0.00054 -0.00247 0.00296 0.00049 2.08377 R11 2.85834 -0.00039 0.00230 -0.00238 -0.00015 2.85819 R12 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R13 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08378 R14 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 A1 2.10942 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A2 2.06757 -0.00001 0.00540 -0.00072 0.00477 2.07234 A3 2.10600 0.00005 -0.00458 0.00159 -0.00290 2.10310 A4 2.10942 -0.00005 -0.00069 -0.00101 -0.00190 2.10752 A5 2.06756 0.00000 0.00540 -0.00070 0.00478 2.07234 A6 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A7 2.10913 -0.00003 -0.00333 -0.00350 -0.00724 2.10189 A8 2.10718 -0.00003 -0.00673 0.00360 -0.00293 2.10425 A9 2.06438 0.00007 0.00980 0.00012 0.01011 2.07449 A10 1.96485 0.00004 -0.00600 -0.00402 -0.01077 1.95408 A11 1.92901 0.00000 0.00542 0.00085 0.00651 1.93552 A12 1.89155 0.00004 -0.00051 -0.00025 -0.00062 1.89092 A13 1.91467 -0.00007 -0.00107 0.00309 0.00231 1.91698 A14 1.91666 -0.00017 -0.00125 -0.00163 -0.00279 1.91387 A15 1.84301 0.00017 0.00409 0.00228 0.00627 1.84929 A16 1.96482 0.00005 -0.00599 -0.00400 -0.01074 1.95407 A17 1.91463 -0.00007 -0.00102 0.00310 0.00238 1.91701 A18 1.91677 -0.00017 -0.00129 -0.00170 -0.00290 1.91387 A19 1.92898 0.00000 0.00549 0.00084 0.00656 1.93555 A20 1.89156 0.00004 -0.00060 -0.00022 -0.00068 1.89088 A21 1.84299 0.00017 0.00408 0.00231 0.00628 1.84927 A22 2.10917 -0.00003 -0.00336 -0.00352 -0.00729 2.10187 A23 2.10716 -0.00003 -0.00673 0.00361 -0.00292 2.10425 A24 2.06435 0.00007 0.00984 0.00013 0.01016 2.07451 D1 -0.21264 -0.00007 -0.00204 -0.02013 -0.02209 -0.23473 D2 2.95029 -0.00008 -0.00717 -0.01343 -0.02058 2.92971 D3 2.95041 -0.00008 -0.00735 -0.01344 -0.02076 2.92965 D4 -0.16985 -0.00009 -0.01248 -0.00674 -0.01924 -0.18909 D5 -0.03571 0.00006 -0.00829 0.00723 -0.00105 -0.03676 D6 -3.09996 -0.00002 -0.00466 0.00395 -0.00079 -3.10074 D7 3.08396 0.00007 -0.00270 0.00035 -0.00231 3.08165 D8 0.01971 -0.00002 0.00092 -0.00293 -0.00205 0.01766 D9 -0.03587 0.00006 -0.00805 0.00728 -0.00075 -0.03662 D10 -3.10015 -0.00002 -0.00433 0.00395 -0.00045 -3.10060 D11 3.08391 0.00007 -0.00264 0.00041 -0.00219 3.08172 D12 0.01964 -0.00002 0.00107 -0.00293 -0.00190 0.01774 D13 0.47998 0.00007 0.02699 0.01544 0.04233 0.52231 D14 2.62779 0.00000 0.02532 0.01720 0.04238 2.67018 D15 -1.64354 0.00023 0.03285 0.02026 0.05313 -1.59041 D16 -2.73707 0.00014 0.02271 0.01886 0.04149 -2.69558 D17 -0.58926 0.00008 0.02104 0.02062 0.04154 -0.54772 D18 1.42259 0.00031 0.02857 0.02368 0.05229 1.47488 D19 -0.67015 -0.00012 -0.03447 -0.02677 -0.06120 -0.73135 D20 -2.82588 -0.00010 -0.03658 -0.02732 -0.06384 -2.88972 D21 1.43913 -0.00017 -0.04019 -0.03091 -0.07113 1.36800 D22 -2.82596 -0.00010 -0.03645 -0.02731 -0.06370 -2.88966 D23 1.30150 -0.00007 -0.03856 -0.02786 -0.06634 1.23516 D24 -0.71668 -0.00014 -0.04217 -0.03145 -0.07363 -0.79032 D25 1.43905 -0.00017 -0.04006 -0.03091 -0.07100 1.36805 D26 -0.71667 -0.00014 -0.04217 -0.03145 -0.07364 -0.79031 D27 -2.73486 -0.00021 -0.04578 -0.03504 -0.08093 -2.81579 D28 0.47982 0.00007 0.02722 0.01550 0.04263 0.52245 D29 -2.73726 0.00014 0.02302 0.01886 0.04182 -2.69544 D30 2.62753 0.00000 0.02568 0.01728 0.04283 2.67036 D31 -0.58955 0.00008 0.02149 0.02064 0.04202 -0.54753 D32 -1.64384 0.00023 0.03318 0.02038 0.05358 -1.59025 D33 1.42227 0.00031 0.02899 0.02374 0.05278 1.47504 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105995 0.001800 NO RMS Displacement 0.032154 0.001200 NO Predicted change in Energy=-9.269674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578386 0.339439 0.036588 2 6 0 -1.578691 1.787280 -0.197729 3 6 0 -0.432137 2.487343 -0.173843 4 6 0 0.877993 1.801048 0.142643 5 6 0 0.878376 0.326826 -0.303220 6 6 0 -0.431492 -0.360080 0.013049 7 1 0 -2.527860 -0.162667 0.208919 8 1 0 -2.528358 2.288948 -0.370285 9 1 0 -0.440005 3.566646 -0.310273 10 1 0 1.718454 2.330054 -0.321102 11 1 0 1.719030 -0.201794 0.160608 12 1 0 -0.438879 -1.439371 0.149608 13 1 0 1.046332 1.859492 1.230830 14 1 0 1.046869 0.268458 -1.391393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466680 0.000000 3 C 2.443698 1.343594 0.000000 4 C 2.860305 2.480189 1.512483 0.000000 5 C 2.480183 2.860286 2.530221 1.540170 0.000000 6 C 1.343595 2.443696 2.853550 2.530221 1.512488 7 H 1.087800 2.206486 3.400164 3.931972 3.479128 8 H 2.206486 1.087802 2.114732 3.479133 3.931953 9 H 3.439635 2.115517 1.087920 2.249353 3.497801 10 H 3.867770 3.343799 2.161357 1.096030 2.172320 11 H 3.343839 3.867788 3.459889 2.172336 1.096026 12 H 2.115517 3.439635 3.940018 3.497787 2.249370 13 H 3.259743 2.989438 2.133817 1.102681 2.174991 14 H 2.989336 3.259635 2.931440 2.174999 1.102687 6 7 8 9 10 6 C 0.000000 7 H 2.114733 0.000000 8 H 3.400168 2.519106 0.000000 9 H 3.940024 4.305400 2.448945 0.000000 10 H 3.459877 4.952349 4.247295 2.487613 0.000000 11 H 2.161381 4.247344 4.952367 4.368558 2.577267 12 H 1.087920 2.448945 4.305412 5.027096 4.368549 13 H 2.931460 4.231818 3.940357 2.738352 1.755469 14 H 2.133792 3.940248 4.231700 3.775932 2.418001 11 12 13 14 11 H 0.000000 12 H 2.487626 0.000000 13 H 2.418016 3.775896 0.000000 14 H 1.755461 2.738395 3.067157 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 1.260681 0.725898 0.102949 2 6 0 1.260467 -0.726253 -0.102981 3 6 0 0.113647 -1.425285 -0.065530 4 6 0 -1.196259 -0.732436 0.237307 5 6 0 -1.196039 0.732775 -0.237328 6 6 0 0.114053 1.425251 0.065588 7 1 0 2.210325 1.230926 0.265529 8 1 0 2.209964 -1.231557 -0.265573 9 1 0 0.121124 -2.507054 -0.180806 10 1 0 -2.036868 -1.270105 -0.216092 11 1 0 -2.036544 1.270688 0.215965 12 1 0 0.121831 2.507005 0.180994 13 1 0 -1.364739 -0.769505 1.326411 14 1 0 -1.364390 0.769894 -1.326455 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529671 5.0397600 2.6714309 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 218.5273847858 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002196 0.000008 0.000342 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) = -233.418898356 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 0.000206451 -0.000499198 -0.000097016 2 6 0.000202114 0.000499358 0.000097372 3 6 -0.000408306 -0.000264823 0.000305575 4 6 -0.000394021 0.000123606 -0.000862804 5 6 -0.000400066 -0.000126893 0.000856732 6 6 -0.000408231 0.000264983 -0.000305149 7 1 -0.000149407 0.000379877 0.000093953 8 1 -0.000148330 -0.000379908 -0.000092334 9 1 0.000470027 -0.000028944 -0.000112616 10 1 0.000151263 0.000229681 -0.000063036 11 1 0.000151642 -0.000229800 0.000066563 12 1 0.000470493 0.000029023 0.000109654 13 1 0.000127718 -0.000193914 0.000525041 14 1 0.000128653 0.000196953 -0.000521933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862804 RMS 0.000335318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526692 RMS 0.000191866 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.97D-05 DEPred=-9.27D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0837D-01 8.0391D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01457 0.01630 0.01982 Eigenvalues --- 0.02110 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09109 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17853 0.20516 Eigenvalues --- 0.21002 0.21999 0.27909 0.30973 0.31594 Eigenvalues --- 0.32385 0.32889 0.32923 0.35089 0.35139 Eigenvalues --- 0.35179 0.35185 0.35450 0.37385 0.53662 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.72056255D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19744 -0.49334 0.29590 Iteration 1 RMS(Cart)= 0.00253698 RMS(Int)= 0.00004318 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00004276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00043 -0.00012 0.00027 2.77189 R2 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R3 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85818 -0.00025 -0.00082 0.00045 -0.00034 2.85783 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91050 -0.00015 0.00059 -0.00132 -0.00068 2.90982 R9 2.07120 0.00025 0.00048 -0.00001 0.00048 2.07167 R10 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R11 2.85819 -0.00025 -0.00082 0.00045 -0.00035 2.85784 R12 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R13 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A2 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A3 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07234 -0.00038 -0.00092 -0.00132 -0.00225 2.07008 A6 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A7 2.10189 0.00001 -0.00028 0.00034 0.00014 2.10204 A8 2.10425 0.00045 0.00174 0.00102 0.00271 2.10696 A9 2.07449 -0.00046 -0.00138 -0.00105 -0.00248 2.07201 A10 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A11 1.93552 -0.00006 -0.00058 0.00046 -0.00018 1.93533 A12 1.89092 0.00009 0.00005 0.00108 0.00111 1.89203 A13 1.91698 0.00008 0.00083 0.00046 0.00122 1.91820 A14 1.91387 -0.00018 -0.00012 -0.00205 -0.00219 1.91167 A15 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84929 A16 1.95407 0.00005 -0.00006 -0.00012 0.00000 1.95408 A17 1.91701 0.00008 0.00082 0.00046 0.00121 1.91822 A18 1.91387 -0.00019 -0.00013 -0.00206 -0.00221 1.91166 A19 1.93555 -0.00006 -0.00060 0.00046 -0.00020 1.93535 A20 1.89088 0.00009 0.00007 0.00109 0.00113 1.89201 A21 1.84927 0.00002 -0.00017 0.00016 0.00002 1.84929 A22 2.10187 0.00001 -0.00028 0.00034 0.00015 2.10203 A23 2.10425 0.00045 0.00174 0.00102 0.00271 2.10696 A24 2.07451 -0.00046 -0.00139 -0.00105 -0.00249 2.07202 D1 -0.23473 -0.00002 -0.00366 0.00209 -0.00159 -0.23632 D2 2.92971 -0.00006 -0.00159 -0.00334 -0.00493 2.92478 D3 2.92965 -0.00006 -0.00156 -0.00333 -0.00490 2.92474 D4 -0.18909 -0.00010 0.00050 -0.00876 -0.00825 -0.19734 D5 -0.03676 0.00004 0.00265 -0.00145 0.00119 -0.03556 D6 -3.10074 -0.00001 0.00145 -0.00612 -0.00466 -3.10541 D7 3.08165 0.00007 0.00048 0.00404 0.00451 3.08616 D8 0.01766 0.00002 -0.00072 -0.00064 -0.00135 0.01632 D9 -0.03662 0.00003 0.00263 -0.00153 0.00109 -0.03553 D10 -3.10060 -0.00001 0.00140 -0.00614 -0.00473 -3.10534 D11 3.08172 0.00006 0.00048 0.00396 0.00444 3.08616 D12 0.01774 0.00002 -0.00074 -0.00065 -0.00139 0.01635 D13 0.52231 -0.00006 -0.00095 0.00073 -0.00020 0.52211 D14 2.67018 0.00004 -0.00036 0.00157 0.00124 2.67141 D15 -1.59041 0.00008 -0.00084 0.00264 0.00179 -1.58862 D16 -2.69558 0.00003 0.00036 0.00535 0.00573 -2.68985 D17 -0.54772 0.00013 0.00095 0.00620 0.00717 -0.54054 D18 1.47488 0.00017 0.00048 0.00727 0.00773 1.48261 D19 -0.73135 0.00003 -0.00020 0.00003 -0.00019 -0.73154 D20 -2.88972 0.00002 0.00001 -0.00080 -0.00081 -2.89053 D21 1.36800 0.00005 -0.00019 -0.00007 -0.00025 1.36774 D22 -2.88966 0.00002 -0.00001 -0.00080 -0.00084 -2.89050 D23 1.23516 0.00001 0.00020 -0.00164 -0.00146 1.23370 D24 -0.79032 0.00004 0.00000 -0.00090 -0.00090 -0.79121 D25 1.36805 0.00005 -0.00021 -0.00007 -0.00028 1.36777 D26 -0.79031 0.00004 0.00000 -0.00090 -0.00090 -0.79121 D27 -2.81579 0.00007 -0.00020 -0.00017 -0.00034 -2.81613 D28 0.52245 -0.00006 -0.00097 0.00065 -0.00030 0.52214 D29 -2.69544 0.00003 0.00032 0.00534 0.00567 -2.68978 D30 2.67036 0.00004 -0.00040 0.00149 0.00112 2.67148 D31 -0.54753 0.00013 0.00089 0.00617 0.00709 -0.54044 D32 -1.59025 0.00008 -0.00086 0.00257 0.00170 -1.58856 D33 1.47504 0.00017 0.00043 0.00725 0.00766 1.48271 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007202 0.001800 NO RMS Displacement 0.002539 0.001200 NO Predicted change in Energy=-7.206636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578737 0.339349 0.036488 2 6 0 -1.579047 1.787374 -0.197596 3 6 0 -0.432509 2.487206 -0.172656 4 6 0 0.877411 1.800663 0.143284 5 6 0 0.877797 0.327207 -0.303865 6 6 0 -0.431867 -0.359951 0.011816 7 1 0 -2.528971 -0.159999 0.212378 8 1 0 -2.529475 2.286287 -0.373674 9 1 0 -0.436746 3.566013 -0.312952 10 1 0 1.718144 2.331172 -0.318845 11 1 0 1.718698 -0.202916 0.158396 12 1 0 -0.435626 -1.438750 0.152178 13 1 0 1.045791 1.855697 1.232382 14 1 0 1.046386 0.272269 -1.392937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466823 0.000000 3 C 2.443536 1.343479 0.000000 4 C 2.859984 2.480033 1.512301 0.000000 5 C 2.480029 2.859975 2.529766 1.539809 0.000000 6 C 1.343480 2.443538 2.853127 2.529772 1.512303 7 H 1.087765 2.205152 3.398691 3.930956 3.479935 8 H 2.205154 1.087765 2.116139 3.479936 3.930950 9 H 3.440583 2.117007 1.087899 2.247581 3.495421 10 H 3.868209 3.343933 2.161256 1.096282 2.173081 11 H 3.343948 3.868217 3.460354 2.173090 1.096280 12 H 2.117008 3.440586 3.939374 3.495418 2.247590 13 H 3.258469 2.989863 2.135020 1.103412 2.173605 14 H 2.989820 3.258417 2.929533 2.173595 1.103412 6 7 8 9 10 6 C 0.000000 7 H 2.116141 0.000000 8 H 3.398696 2.515506 0.000000 9 H 3.939377 4.305409 2.453753 0.000000 10 H 3.460351 4.952385 4.248210 2.483630 0.000000 11 H 2.161267 4.248229 4.952394 4.367257 2.578635 12 H 1.087899 2.453757 4.305418 5.026331 4.367253 13 H 2.929565 4.228755 3.943014 2.740649 1.756257 14 H 2.135009 3.942977 4.228705 3.770252 2.417440 11 12 13 14 11 H 0.000000 12 H 2.483634 0.000000 13 H 2.417465 3.770255 0.000000 14 H 1.756257 2.740679 3.065868 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 1.260693 0.726052 0.102887 2 6 0 1.260567 -0.726264 -0.102899 3 6 0 0.113805 -1.425115 -0.064436 4 6 0 -1.195931 -0.732124 0.237904 5 6 0 -1.195801 0.732326 -0.237908 6 6 0 0.114049 1.425099 0.064449 7 1 0 2.211068 1.228437 0.269105 8 1 0 2.210856 -1.228818 -0.269104 9 1 0 0.117713 -2.506455 -0.183655 10 1 0 -2.036784 -1.271284 -0.213878 11 1 0 -2.036581 1.271634 0.213828 12 1 0 0.118136 2.506431 0.183735 13 1 0 -1.364441 -0.765845 1.327851 14 1 0 -1.364259 0.766058 -1.327864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545862 5.0394616 2.6722078 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 218.5391422980 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000002 -0.000029 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) = -233.418910090 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 0.000162928 -0.000289925 0.000133275 2 6 0.000162031 0.000289304 -0.000132947 3 6 -0.000190153 -0.000103407 0.000035850 4 6 -0.000102544 -0.000007867 -0.000041410 5 6 -0.000104542 0.000006877 0.000038694 6 6 -0.000190260 0.000105392 -0.000033130 7 1 -0.000052019 0.000110634 0.000009360 8 1 -0.000051874 -0.000110901 -0.000009413 9 1 0.000149651 -0.000003461 0.000010122 10 1 0.000017998 0.000078089 -0.000016767 11 1 0.000017921 -0.000078267 0.000017883 12 1 0.000149815 0.000003358 -0.000011874 13 1 0.000015005 0.000015403 0.000133974 14 1 0.000016044 -0.000015228 -0.000133617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289925 RMS 0.000109407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152394 RMS 0.000064267 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.21D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3520D+00 7.2248D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04208 0.05462 Eigenvalues --- 0.06007 0.09204 0.09329 0.09681 0.12029 Eigenvalues --- 0.12765 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20954 0.21999 0.28087 0.30972 0.31628 Eigenvalues --- 0.32385 0.32415 0.32890 0.33343 0.35139 Eigenvalues --- 0.35140 0.35179 0.35216 0.37293 0.53660 Eigenvalues --- 0.56023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.27629097D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13367 0.02132 -0.33354 0.17856 Iteration 1 RMS(Cart)= 0.00225881 RMS(Int)= 0.00002042 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 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 -0.00028 -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 2.85783 -0.00008 -0.00055 0.00030 -0.00023 2.85760 R7 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05580 R8 2.90982 0.00005 0.00007 -0.00021 -0.00011 2.90971 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07184 R13 2.08515 0.00013 0.00077 -0.00022 0.00055 2.08569 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A7 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A8 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95337 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A12 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A13 1.91820 0.00004 0.00075 -0.00017 0.00054 1.91874 A14 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A15 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95408 -0.00001 -0.00042 -0.00037 -0.00070 1.95338 A17 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A18 1.91166 0.00002 -0.00048 0.00053 0.00004 1.91170 A19 1.93535 -0.00005 -0.00015 -0.00022 -0.00040 1.93495 A20 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A21 1.84929 -0.00001 0.00013 -0.00002 0.00013 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A23 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A24 2.07202 -0.00015 -0.00080 -0.00016 -0.00099 2.07104 D1 -0.23632 -0.00007 -0.00321 -0.00062 -0.00384 -0.24016 D2 2.92478 -0.00004 -0.00236 -0.00086 -0.00322 2.92157 D3 2.92474 -0.00004 -0.00234 -0.00084 -0.00319 2.92156 D4 -0.19734 -0.00001 -0.00149 -0.00108 -0.00256 -0.19990 D5 -0.03556 0.00003 0.00172 0.00005 0.00176 -0.03380 D6 -3.10541 0.00003 0.00022 0.00000 0.00023 -3.10518 D7 3.08616 0.00000 0.00081 0.00026 0.00107 3.08723 D8 0.01632 0.00000 -0.00069 0.00022 -0.00046 0.01585 D9 -0.03553 0.00003 0.00170 0.00004 0.00174 -0.03379 D10 -3.10534 0.00003 0.00020 -0.00002 0.00018 -3.10516 D11 3.08616 0.00000 0.00080 0.00028 0.00107 3.08723 D12 0.01635 0.00000 -0.00070 0.00021 -0.00049 0.01586 D13 0.52211 0.00001 0.00092 0.00101 0.00194 0.52404 D14 2.67141 0.00002 0.00147 0.00037 0.00185 2.67327 D15 -1.58862 -0.00001 0.00164 0.00040 0.00204 -1.58658 D16 -2.68985 0.00002 0.00247 0.00109 0.00356 -2.68629 D17 -0.54054 0.00003 0.00302 0.00045 0.00348 -0.53706 D18 1.48261 0.00000 0.00319 0.00048 0.00367 1.48627 D19 -0.73154 -0.00005 -0.00234 -0.00139 -0.00374 -0.73528 D20 -2.89053 -0.00001 -0.00239 -0.00072 -0.00312 -2.89365 D21 1.36774 -0.00003 -0.00270 -0.00091 -0.00360 1.36414 D22 -2.89050 -0.00001 -0.00240 -0.00073 -0.00315 -2.89364 D23 1.23370 0.00003 -0.00245 -0.00006 -0.00253 1.23117 D24 -0.79121 0.00001 -0.00276 -0.00025 -0.00301 -0.79422 D25 1.36777 -0.00003 -0.00271 -0.00092 -0.00363 1.36415 D26 -0.79121 0.00001 -0.00276 -0.00025 -0.00301 -0.79422 D27 -2.81613 -0.00001 -0.00306 -0.00044 -0.00349 -2.81961 D28 0.52214 0.00001 0.00090 0.00101 0.00192 0.52406 D29 -2.68978 0.00002 0.00245 0.00106 0.00351 -2.68626 D30 2.67148 0.00002 0.00144 0.00036 0.00181 2.67329 D31 -0.54044 0.00003 0.00299 0.00041 0.00341 -0.53703 D32 -1.58856 -0.00001 0.00163 0.00038 0.00201 -1.58655 D33 1.48271 0.00000 0.00317 0.00044 0.00360 1.48631 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006560 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-1.724279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578386 0.339429 0.037785 2 6 0 -1.578697 1.787297 -0.198871 3 6 0 -0.432314 2.487105 -0.172910 4 6 0 0.876926 1.800242 0.144564 5 6 0 0.877311 0.327628 -0.305149 6 6 0 -0.431672 -0.359846 0.012067 7 1 0 -2.528987 -0.158509 0.215648 8 1 0 -2.529493 2.284796 -0.376925 9 1 0 -0.434728 3.565698 -0.314734 10 1 0 1.718323 2.331790 -0.315373 11 1 0 1.718867 -0.203534 0.154942 12 1 0 -0.433612 -1.438437 0.153909 13 1 0 1.043547 1.853339 1.234323 14 1 0 1.044162 0.274624 -1.394877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859009 2.479557 1.512178 0.000000 5 C 2.479554 2.859004 2.529020 1.539751 0.000000 6 C 1.343354 2.443438 2.852954 2.529025 1.512178 7 H 1.087759 2.204776 3.397983 3.929632 3.480003 8 H 2.204777 1.087759 2.116769 3.480005 3.929627 9 H 3.441081 2.117734 1.087880 2.246826 3.493800 10 H 3.868141 3.343709 2.160940 1.096373 2.173493 11 H 3.343712 3.868142 3.460434 2.173497 1.096373 12 H 2.117735 3.441081 3.939124 3.493800 2.246828 13 H 3.255481 2.989076 2.135446 1.103701 2.173799 14 H 2.989060 3.255457 2.927159 2.173789 1.103701 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397984 2.514136 0.000000 9 H 3.939125 4.305455 2.456138 0.000000 10 H 3.460434 4.952092 4.248522 2.481564 0.000000 11 H 2.160941 4.248526 4.952093 4.366426 2.578578 12 H 1.087880 2.456141 4.305458 5.026032 4.366425 13 H 2.927178 4.224717 3.943208 2.741723 1.756643 14 H 2.135446 3.943195 4.224692 3.766297 2.419040 11 12 13 14 11 H 0.000000 12 H 2.481562 0.000000 13 H 2.419059 3.766309 0.000000 14 H 1.756645 2.741738 3.066763 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 1.260341 0.726056 0.103951 2 6 0 1.260246 -0.726219 -0.103955 3 6 0 0.113652 -1.425036 -0.064247 4 6 0 -1.195416 -0.731627 0.239408 5 6 0 -1.195317 0.731782 -0.239410 6 6 0 0.113838 1.425023 0.064253 7 1 0 2.211073 1.227141 0.272008 8 1 0 2.210911 -1.227431 -0.272011 9 1 0 0.115759 -2.506229 -0.184660 10 1 0 -2.036925 -1.271940 -0.209990 11 1 0 -2.036761 1.272210 0.209971 12 1 0 0.116085 2.506213 0.184685 13 1 0 -1.362162 -0.763060 1.329988 14 1 0 -1.362043 0.763222 -1.329992 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548299 5.0408596 2.6736273 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 218.5574751916 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 -0.000001 -0.000010 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) = -233.418911806 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 0.000029810 -0.000092258 0.000010070 2 6 0.000030410 0.000092181 -0.000009968 3 6 -0.000053913 0.000004037 -0.000023827 4 6 0.000044992 -0.000044249 0.000053682 5 6 0.000045123 0.000044317 -0.000053615 6 6 -0.000053806 -0.000003143 0.000023905 7 1 -0.000004002 0.000007410 0.000002154 8 1 -0.000004179 -0.000007445 -0.000002035 9 1 0.000000076 0.000007445 0.000005643 10 1 -0.000007074 0.000006604 0.000006003 11 1 -0.000006872 -0.000006476 -0.000005902 12 1 0.000000155 -0.000007649 -0.000006043 13 1 -0.000010410 -0.000001373 -0.000034063 14 1 -0.000010311 0.000000599 0.000033996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092258 RMS 0.000031941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070920 RMS 0.000014055 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3520D+00 4.8350D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01976 Eigenvalues --- 0.02229 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05998 0.09001 0.09324 0.09581 0.12025 Eigenvalues --- 0.12287 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20940 0.21999 0.28069 0.30970 0.31658 Eigenvalues --- 0.32385 0.32890 0.32985 0.33243 0.35138 Eigenvalues --- 0.35139 0.35179 0.35217 0.38152 0.53656 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.69062868D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25478 -0.28645 0.01634 0.05094 -0.03561 Iteration 1 RMS(Cart)= 0.00077669 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R7 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07184 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 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A10 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91891 A18 1.91170 0.00000 0.00007 -0.00009 -0.00001 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00001 0.00010 2.07114 D1 -0.24016 0.00000 -0.00068 0.00004 -0.00063 -0.24079 D2 2.92157 0.00000 -0.00065 -0.00001 -0.00066 2.92091 D3 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92090 D4 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 D5 -0.03380 0.00000 0.00008 -0.00004 0.00004 -0.03376 D6 -3.10518 0.00001 0.00003 0.00010 0.00013 -3.10505 D7 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D8 0.01585 0.00000 -0.00001 0.00016 0.00015 0.01600 D9 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03375 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 0.00014 0.01601 D13 0.52404 0.00000 0.00097 0.00008 0.00105 0.52509 D14 2.67327 0.00001 0.00083 0.00024 0.00106 2.67433 D15 -1.58658 0.00000 0.00101 0.00020 0.00122 -1.58536 D16 -2.68629 0.00000 0.00103 -0.00007 0.00096 -2.68532 D17 -0.53706 0.00000 0.00090 0.00009 0.00098 -0.53608 D18 1.48627 0.00000 0.00107 0.00006 0.00113 1.48741 D19 -0.73528 -0.00001 -0.00144 -0.00011 -0.00154 -0.73683 D20 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89513 D21 1.36414 -0.00001 -0.00149 -0.00019 -0.00168 1.36246 D22 -2.89364 0.00000 -0.00131 -0.00017 -0.00148 -2.89512 D23 1.23117 0.00000 -0.00118 -0.00023 -0.00141 1.22977 D24 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D25 1.36415 -0.00001 -0.00149 -0.00019 -0.00168 1.36247 D26 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D27 -2.81961 0.00000 -0.00154 -0.00028 -0.00182 -2.82143 D28 0.52406 0.00000 0.00097 0.00007 0.00104 0.52510 D29 -2.68626 0.00000 0.00103 -0.00007 0.00095 -2.68531 D30 2.67329 0.00001 0.00084 0.00022 0.00105 2.67434 D31 -0.53703 0.00000 0.00089 0.00008 0.00097 -0.53606 D32 -1.58655 0.00000 0.00101 0.00019 0.00120 -1.58535 D33 1.48631 0.00000 0.00107 0.00005 0.00112 1.48743 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-5.152039D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578233 0.339429 0.038145 2 6 0 -1.578546 1.787299 -0.199227 3 6 0 -0.432180 2.487102 -0.173236 4 6 0 0.876878 1.800070 0.144981 5 6 0 0.877263 0.327800 -0.305568 6 6 0 -0.431537 -0.359842 0.012389 7 1 0 -2.528836 -0.158311 0.216561 8 1 0 -2.529343 2.284599 -0.377832 9 1 0 -0.434451 3.565651 -0.315454 10 1 0 1.718643 2.331861 -0.313994 11 1 0 1.719187 -0.203601 0.153569 12 1 0 -0.433334 -1.438390 0.154617 13 1 0 1.042557 1.852458 1.234865 14 1 0 1.043179 0.275496 -1.395420 --------------------------------------------------------------------- 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 2.858751 2.479465 1.512252 0.000000 5 C 2.479463 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929281 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 3.343828 3.868228 3.460501 2.173536 1.096371 12 H 2.117782 3.441190 3.939160 3.493475 2.246968 13 H 3.254219 2.988486 2.135502 1.103649 2.173669 14 H 2.988477 3.254207 2.926024 2.173664 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305506 2.456330 0.000000 10 H 3.460500 4.952123 4.248728 2.481543 0.000000 11 H 2.161008 4.248731 4.952124 4.366395 2.578213 12 H 1.087887 2.456332 4.305508 5.026072 4.366393 13 H 2.926033 4.223149 3.942843 2.742275 1.756668 14 H 2.135501 3.942836 4.223137 3.764949 2.419580 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.419589 3.764953 0.000000 14 H 1.756669 2.742281 3.066791 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 1.260214 0.726134 0.104180 2 6 0 1.260178 -0.726195 -0.104182 3 6 0 0.113630 -1.425046 -0.064319 4 6 0 -1.195283 -0.731452 0.239954 5 6 0 -1.195246 0.731510 -0.239955 6 6 0 0.113699 1.425041 0.064322 7 1 0 2.210926 1.227101 0.272705 8 1 0 2.210865 -1.227210 -0.272704 9 1 0 0.115638 -2.506225 -0.184934 10 1 0 -2.037139 -1.272103 -0.208381 11 1 0 -2.037079 1.272204 0.208372 12 1 0 0.115759 2.506218 0.184946 13 1 0 -1.361085 -0.761987 1.330650 14 1 0 -1.361038 0.762046 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411557 2.6739992 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 218.5609416854 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 -0.000020 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 0.000007788 -0.000016752 0.000001051 2 6 0.000007885 0.000016740 -0.000000906 3 6 -0.000016776 0.000000164 0.000000881 4 6 0.000018497 -0.000010558 0.000007207 5 6 0.000018481 0.000010712 -0.000007393 6 6 -0.000016772 0.000000078 -0.000000640 7 1 -0.000001246 0.000001961 -0.000001840 8 1 -0.000001296 -0.000002013 0.000001799 9 1 -0.000001315 -0.000000284 0.000003053 10 1 -0.000005587 -0.000000642 0.000001052 11 1 -0.000005612 0.000000692 -0.000000979 12 1 -0.000001347 0.000000202 -0.000003257 13 1 -0.000001420 0.000001909 -0.000004256 14 1 -0.000001280 -0.000002206 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018497 RMS 0.000007593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012510 RMS 0.000003254 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= -6.60D-08 DEPred=-5.15D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.22D-03 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06013 0.08881 0.09322 0.09409 0.12022 Eigenvalues --- 0.12097 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28054 0.30969 0.31376 Eigenvalues --- 0.32338 0.32385 0.32890 0.33393 0.35039 Eigenvalues --- 0.35139 0.35160 0.35179 0.35462 0.53655 Eigenvalues --- 0.54563 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: 1.07440 -0.08703 0.00903 -0.00365 0.00725 Iteration 1 RMS(Cart)= 0.00021306 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 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 0.00001 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 0.00001 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 -0.00001 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 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00004 1.91174 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 1.91891 0.00000 -0.00002 0.00000 -0.00002 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 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 -0.00002 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 -0.00002 0.00014 2.92105 D3 2.92090 0.00000 0.00016 -0.00001 0.00015 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 -3.10505 0.00000 0.00003 -0.00002 0.00001 -3.10504 D7 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D8 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D9 -0.03375 0.00000 -0.00002 0.00002 0.00000 -0.03375 D10 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D11 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D12 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D13 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52482 D14 2.67433 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -1.58536 0.00000 -0.00033 -0.00002 -0.00034 -1.58571 D16 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68559 D17 -0.53608 0.00000 -0.00030 0.00002 -0.00027 -0.53635 D18 1.48741 0.00000 -0.00037 0.00003 -0.00034 1.48707 D19 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D20 -2.89513 0.00000 0.00040 0.00004 0.00043 -2.89469 D21 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D22 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D23 1.22977 0.00000 0.00041 0.00006 0.00047 1.23023 D24 -0.79583 0.00000 0.00045 0.00001 0.00047 -0.79536 D25 1.36247 0.00000 0.00044 -0.00001 0.00043 1.36290 D26 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D27 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D28 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D29 -2.68531 0.00000 -0.00030 0.00002 -0.00027 -2.68558 D30 2.67434 0.00000 -0.00026 -0.00003 -0.00028 2.67406 D31 -0.53606 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D32 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D33 1.48743 0.00000 -0.00037 0.00002 -0.00035 1.48707 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.799117D-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) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,13) 1.1036 -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) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -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) 111.9047 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.4324 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.945 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.5318 -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) 109.9452 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5315 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9697 -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) -13.7963 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3558 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3554 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9343 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9062 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.9169 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9339 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9056 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.9171 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2279 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -90.8347 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8576 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7152 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 85.2222 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -165.8785 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 78.0633 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8781 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 70.4605 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) -45.5977 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 78.0636 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -45.5978 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) -161.656 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0859 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.857 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 153.2287 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) -30.7142 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) -90.8338 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) 85.2233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578233 0.339429 0.038145 2 6 0 -1.578546 1.787299 -0.199227 3 6 0 -0.432180 2.487102 -0.173236 4 6 0 0.876878 1.800070 0.144981 5 6 0 0.877263 0.327800 -0.305568 6 6 0 -0.431537 -0.359842 0.012389 7 1 0 -2.528836 -0.158311 0.216561 8 1 0 -2.529343 2.284599 -0.377832 9 1 0 -0.434451 3.565651 -0.315454 10 1 0 1.718643 2.331861 -0.313994 11 1 0 1.719187 -0.203601 0.153569 12 1 0 -0.433334 -1.438390 0.154617 13 1 0 1.042557 1.852458 1.234865 14 1 0 1.043179 0.275496 -1.395420 --------------------------------------------------------------------- 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 2.858751 2.479465 1.512252 0.000000 5 C 2.479463 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929281 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 3.343828 3.868228 3.460501 2.173536 1.096371 12 H 2.117782 3.441190 3.939160 3.493475 2.246968 13 H 3.254219 2.988486 2.135502 1.103649 2.173669 14 H 2.988477 3.254207 2.926024 2.173664 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305506 2.456330 0.000000 10 H 3.460500 4.952123 4.248728 2.481543 0.000000 11 H 2.161008 4.248731 4.952124 4.366395 2.578213 12 H 1.087887 2.456332 4.305508 5.026072 4.366393 13 H 2.926033 4.223149 3.942843 2.742275 1.756668 14 H 2.135501 3.942836 4.223137 3.764949 2.419580 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.419589 3.764953 0.000000 14 H 1.756669 2.742281 3.066791 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 1.260214 0.726134 0.104180 2 6 0 1.260178 -0.726195 -0.104182 3 6 0 0.113630 -1.425046 -0.064319 4 6 0 -1.195283 -0.731452 0.239954 5 6 0 -1.195246 0.731510 -0.239955 6 6 0 0.113699 1.425041 0.064322 7 1 0 2.210926 1.227101 0.272705 8 1 0 2.210865 -1.227210 -0.272704 9 1 0 0.115638 -2.506225 -0.184934 10 1 0 -2.037139 -1.272103 -0.208381 11 1 0 -2.037079 1.272204 0.208372 12 1 0 0.115759 2.506218 0.184946 13 1 0 -1.361085 -0.761987 1.330650 14 1 0 -1.361038 0.762046 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411557 2.6739992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11273 0.10263 0.69256 2 2S -0.00011 0.00020 0.00511 0.00475 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 0.00251 0.00302 -0.00822 7 3PX -0.00016 0.00101 -0.00163 -0.00204 0.00130 8 3PY 0.00033 0.00138 0.00028 0.00034 -0.00074 9 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 11 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 12 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -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 0.11474 -0.10037 0.69268 17 2S -0.00011 -0.00020 0.00521 -0.00465 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 0.00257 -0.00297 -0.00823 22 3PX -0.00016 -0.00101 -0.00167 0.00201 0.00131 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00112 -0.00652 26 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -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 0.02272 -0.02480 0.69916 -0.68726 -0.11410 32 2S 0.00084 -0.00113 0.03478 -0.03419 -0.00615 33 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01060 0.01062 0.00524 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY 0.00130 -0.00170 -0.00189 0.00160 0.00154 39 3PZ 0.00036 -0.00042 -0.00039 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00644 0.00640 0.00087 41 4YY -0.00030 0.00034 -0.00653 0.00641 0.00094 42 4ZZ -0.00041 0.00031 -0.00671 0.00659 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 0.70186 -0.70171 -0.02305 0.02471 0.00257 47 2S 0.03531 -0.03571 -0.00138 0.00123 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 0.00283 -0.00299 -0.00067 52 3PX -0.00104 0.00116 0.00165 -0.00115 -0.00021 53 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 57 4ZZ -0.00635 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 0.70161 0.70197 -0.02255 -0.02516 0.00257 62 2S 0.03530 0.03573 -0.00136 -0.00126 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 -0.01090 -0.01837 0.00277 0.00305 -0.00067 67 3PX -0.00104 -0.00116 0.00163 0.00118 -0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00015 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 0.00012 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 0.02481 0.68541 0.70097 -0.11408 77 2S 0.00084 0.00113 0.03409 0.03487 -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 -0.01039 -0.01083 0.00523 82 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 83 3PY -0.00130 -0.00170 0.00186 0.00164 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00632 -0.00653 0.00087 86 4YY -0.00030 -0.00034 -0.00640 -0.00654 0.00094 87 4ZZ -0.00041 -0.00031 -0.00658 -0.00672 0.00096 88 4XY -0.00007 -0.00012 -0.00011 -0.00009 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 0.00050 0.00042 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 0.00096 -0.00108 0.00008 97 10 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00094 0.00110 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 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 0.69482 -0.09472 0.10589 0.07315 -0.07804 2 2S 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-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 0.10185 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02991 0.24689 -0.02807 33 2PX 0.00015 0.01119 -0.10978 0.02207 -0.16967 34 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02378 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 -0.00747 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 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91 7 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 92 2S 0.00026 -0.00360 -0.01131 -0.00006 -0.00016 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 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 0.00000 0.00011 0.00017 0.00019 0.00000 99 11 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 100 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 101 12 H 1S -0.00200 0.03168 0.00000 0.09693 0.00122 102 2S -0.00130 0.01396 0.00000 0.06283 0.00082 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 105 14 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 106 2S 0.00019 -0.00314 -0.00291 -0.00084 -0.00452 81 82 83 84 85 81 3S 0.24458 82 3PX 0.00000 0.05309 83 3PY 0.00000 0.00000 0.04866 84 3PZ 0.00000 0.00000 0.00000 0.16998 85 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -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 0.00006 0.00015 0.00001 0.00001 0.00000 98 2S 0.00093 0.00165 0.00053 0.00000 0.00001 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 -0.00016 -0.00009 -0.00025 0.00027 0.00000 104 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 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 0.00000 0.00000 0.00000 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 0.00003 -0.00001 -0.00002 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 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 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 -0.00001 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 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 -0.00064 0.21525 98 2S -0.00284 0.11367 0.15703 99 11 H 1S 0.00000 0.00000 -0.00005 0.21525 100 2S -0.00014 -0.00005 0.00002 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 -0.00014 -0.00064 -0.00284 103 13 H 1S 0.00020 -0.00046 -0.00741 -0.00002 -0.00090 104 2S 0.00213 -0.00766 -0.02222 -0.00118 -0.00487 105 14 H 1S 0.00000 -0.00002 -0.00090 -0.00046 -0.00741 106 2S 0.00003 -0.00118 -0.00487 -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 0.21337 104 2S 0.00000 0.00003 0.11382 0.16548 105 14 H 1S 0.00000 0.00020 0.00000 0.00047 0.21337 106 2S 0.00021 0.00213 0.00047 0.00576 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 0.20062 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 0.25607 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 0.56639 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 0.53050 98 2S 0.32998 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 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 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031066 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028051 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 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 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 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 14 H -0.007370 0.003809 0.001472 -0.036899 0.359875 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000148 -0.008025 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 -0.000140 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.000081 -0.000140 11 H -0.000148 0.000009 -0.000140 -0.000081 0.599606 -0.004162 12 H -0.008025 -0.000167 0.000013 -0.000140 -0.004162 0.600691 13 H 0.000007 -0.000178 0.002542 -0.037742 -0.006978 0.000035 14 H -0.000178 0.000007 0.000035 -0.006978 -0.037742 0.002543 13 14 1 C 0.003809 -0.007370 2 C -0.007369 0.003809 3 C -0.041263 0.001472 4 C 0.359874 -0.036899 5 C -0.036899 0.359875 6 C 0.001472 -0.041263 7 H 0.000007 -0.000178 8 H -0.000178 0.000007 9 H 0.002542 0.000035 10 H -0.037742 -0.006978 11 H -0.006978 -0.037742 12 H 0.000035 0.002543 13 H 0.606489 0.006698 14 H 0.006698 0.606490 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 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.139524 12 H 0.126011 13 H 0.149503 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 -0.009697 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0002 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= 2.185609416854D+02 E-N=-9.769113260482D+02 KE= 2.310703017836D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948796 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998515 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063317 2.192685 64 V 1.066504 2.232261 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383353 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559966 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703017836D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|HYT215|03-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-1.5782333937,0.33 94285558,0.0381451752|C,-1.5785455444,1.7872992047,-0.1992269455|C,-0. 4321795171,2.4871023297,-0.1732358619|C,0.876877568,1.8000697554,0.144 9813479|C,0.8772634998,0.3278001925,-0.3055676649|C,-0.4315368889,-0.3 598415788,0.0123894507|H,-2.5288359244,-0.1583111867,0.2165613103|H,-2 .529342927,2.2845987905,-0.3778317748|H,-0.4344508292,3.5656512457,-0. 3154536122|H,1.7186428673,2.3318606318,-0.3139942699|H,1.7191868236,-0 .2036014423,0.1535686771|H,-0.4333340089,-1.4383900012,0.1546166479|H, 1.0425574181,1.8524581218,1.2348651933|H,1.0431785965,0.2754958811,-1. 3954196732||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2. 613e-009|RMSF=7.593e-006|Dipole=0.1485155,0.0000358,0.0000165|Quadrupo le=1.1522422,0.8934686,-2.0457108,0.0000949,0.0004025,-0.3573655|PG=C0 1 [X(C6H8)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:57:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5782333937,0.3394285558,0.0381451752 C,0,-1.5785455444,1.7872992047,-0.1992269455 C,0,-0.4321795171,2.4871023297,-0.1732358619 C,0,0.876877568,1.8000697554,0.1449813479 C,0,0.8772634998,0.3278001925,-0.3055676649 C,0,-0.4315368889,-0.3598415788,0.0123894507 H,0,-2.5288359244,-0.1583111867,0.2165613103 H,0,-2.529342927,2.2845987905,-0.3778317748 H,0,-0.4344508292,3.5656512457,-0.3154536122 H,0,1.7186428673,2.3318606318,-0.3139942699 H,0,1.7191868236,-0.2036014423,0.1535686771 H,0,-0.4333340089,-1.4383900012,0.1546166479 H,0,1.0425574181,1.8524581218,1.2348651933 H,0,1.0431785965,0.2754958811,-1.3954196732 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) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.1036 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) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.405 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) 111.9047 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 108.4324 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.945 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.5318 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) 109.9452 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5315 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8646 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9697 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) -13.7963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3558 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3554 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9343 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9062 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.9169 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9339 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9056 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.9171 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0855 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2279 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -90.8347 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8576 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7152 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 85.2222 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -165.8785 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 78.0633 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8781 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 70.4605 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) -45.5977 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 78.0636 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -45.5978 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) -161.656 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0859 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.857 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) 153.2287 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) -30.7142 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) -90.8338 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) 85.2233 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 -1.578233 0.339429 0.038145 2 6 0 -1.578546 1.787299 -0.199227 3 6 0 -0.432180 2.487102 -0.173236 4 6 0 0.876878 1.800070 0.144981 5 6 0 0.877263 0.327800 -0.305568 6 6 0 -0.431537 -0.359842 0.012389 7 1 0 -2.528836 -0.158311 0.216561 8 1 0 -2.529343 2.284599 -0.377832 9 1 0 -0.434451 3.565651 -0.315454 10 1 0 1.718643 2.331861 -0.313994 11 1 0 1.719187 -0.203601 0.153569 12 1 0 -0.433334 -1.438390 0.154617 13 1 0 1.042557 1.852458 1.234865 14 1 0 1.043179 0.275496 -1.395420 --------------------------------------------------------------------- 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 2.858751 2.479465 1.512252 0.000000 5 C 2.479463 2.858749 2.528782 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480005 8 H 2.204843 1.087760 2.116828 3.480006 3.929281 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 3.343828 3.868228 3.460501 2.173536 1.096371 12 H 2.117782 3.441190 3.939160 3.493475 2.246968 13 H 3.254219 2.988486 2.135502 1.103649 2.173669 14 H 2.988477 3.254207 2.926024 2.173664 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305506 2.456330 0.000000 10 H 3.460500 4.952123 4.248728 2.481543 0.000000 11 H 2.161008 4.248731 4.952124 4.366395 2.578213 12 H 1.087887 2.456332 4.305508 5.026072 4.366393 13 H 2.926033 4.223149 3.942843 2.742275 1.756668 14 H 2.135501 3.942836 4.223137 3.764949 2.419580 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.419589 3.764953 0.000000 14 H 1.756669 2.742281 3.066791 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 1.260214 0.726134 0.104180 2 6 0 1.260178 -0.726195 -0.104182 3 6 0 0.113630 -1.425046 -0.064319 4 6 0 -1.195283 -0.731452 0.239954 5 6 0 -1.195246 0.731510 -0.239955 6 6 0 0.113699 1.425041 0.064322 7 1 0 2.210926 1.227101 0.272705 8 1 0 2.210865 -1.227210 -0.272704 9 1 0 0.115638 -2.506225 -0.184934 10 1 0 -2.037139 -1.272103 -0.208381 11 1 0 -2.037079 1.272204 0.208372 12 1 0 0.115759 2.506218 0.184946 13 1 0 -1.361085 -0.761987 1.330650 14 1 0 -1.361038 0.762046 -1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411557 2.6739992 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381458725917 1.372194885678 0.196872364238 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 2.381458725917 1.372194885678 0.196872364238 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 2.381458725917 1.372194885678 0.196872364238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381458725917 1.372194885678 0.196872364238 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381391108593 -1.372309462924 -0.196876350313 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 2.381391108593 -1.372309462924 -0.196876350313 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 2.381391108593 -1.372309462924 -0.196876350313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381391108593 -1.372309462924 -0.196876350313 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214728937984 -2.692946923232 -0.121545430916 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 0.214728937984 -2.692946923232 -0.121545430916 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 0.214728937984 -2.692946923232 -0.121545430916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214728937984 -2.692946923232 -0.121545430916 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258757255831 -1.382244654705 0.453447350953 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 -2.258757255831 -1.382244654705 0.453447350953 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 -2.258757255831 -1.382244654705 0.453447350953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258757255831 -1.382244654705 0.453447350953 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258687077027 1.382354191200 -0.453448668186 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 -2.258687077027 1.382354191200 -0.453448668186 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 -2.258687077027 1.382354191200 -0.453448668186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258687077027 1.382354191200 -0.453448668186 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214860566530 2.692937772122 0.121550266996 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 0.214860566530 2.692937772122 0.121550266996 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 0.214860566530 2.692937772122 0.121550266996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214860566530 2.692937772122 0.121550266996 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.178044815250 2.318885154514 0.515336922573 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 4.178044815250 2.318885154514 0.515336922573 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.177930237242 -2.319090301685 -0.515335941715 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 4.177930237242 -2.319090301685 -0.515335941715 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218524765611 -4.736078089599 -0.349474461967 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 0.218524765611 -4.736078089599 -0.349474461967 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.849634231454 -2.403926954968 -0.393782929876 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 -3.849634231454 -2.403926954968 -0.393782929876 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.849520590426 2.404117427323 0.393765170150 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 -3.849520590426 2.404117427323 0.393765170150 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218752959075 4.736066405215 0.349497974080 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 0.218752959075 4.736066405215 0.349497974080 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.572078401706 -1.439946915902 2.514564585608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.572078401706 -1.439946915902 2.514564585608 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.571989590577 1.440058426271 -2.514568515488 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 -2.571989590577 1.440058426271 -2.514568515488 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 218.5609416854 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-25-cyclohexadiene-631.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 -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11264 0.10272 0.69256 2 2S -0.00011 0.00020 0.00511 0.00476 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 0.00251 0.00302 -0.00822 7 3PX -0.00016 0.00101 -0.00163 -0.00204 0.00130 8 3PY 0.00033 0.00138 0.00027 0.00034 -0.00074 9 3PZ 0.00002 0.00014 -0.00022 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00122 -0.00115 -0.00652 11 4YY 0.00001 0.00000 -0.00128 -0.00115 -0.00680 12 4ZZ -0.00011 0.00004 -0.00123 -0.00108 -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 0.11482 -0.10028 0.69267 17 2S -0.00011 -0.00020 0.00521 -0.00464 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 0.00257 -0.00296 -0.00823 22 3PX -0.00016 -0.00101 -0.00167 0.00201 0.00131 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 25 4XX 0.00000 -0.00005 -0.00124 0.00112 -0.00652 26 4YY 0.00001 0.00000 -0.00130 0.00112 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00125 0.00106 -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 0.02272 -0.02480 0.69974 -0.68666 -0.11410 32 2S 0.00084 -0.00113 0.03481 -0.03416 -0.00615 33 2PX 0.00013 -0.00007 -0.00008 0.00010 -0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00010 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01061 0.01061 0.00524 37 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 38 3PY 0.00130 -0.00170 -0.00189 0.00160 0.00154 39 3PZ 0.00036 -0.00042 -0.00039 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00645 0.00640 0.00087 41 4YY -0.00030 0.00034 -0.00653 0.00641 0.00094 42 4ZZ -0.00041 0.00031 -0.00672 0.00658 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 0.70187 -0.70171 -0.02307 0.02469 0.00257 47 2S 0.03531 -0.03571 -0.00138 0.00123 0.00008 48 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 49 2PY -0.00001 -0.00005 -0.00005 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00283 -0.00299 -0.00067 52 3PX -0.00104 0.00116 0.00165 -0.00114 -0.00021 53 3PY 0.00112 0.00207 -0.00004 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00643 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 57 4ZZ -0.00635 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 0.70160 0.70197 -0.02253 -0.02518 0.00257 62 2S 0.03530 0.03573 -0.00136 -0.00126 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 -0.01090 -0.01837 0.00277 0.00305 -0.00067 67 3PX -0.00104 -0.00116 0.00163 0.00118 -0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00015 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 0.00012 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 0.02481 0.68482 0.70155 -0.11408 77 2S 0.00084 0.00113 0.03406 0.03490 -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 -0.01038 -0.01084 0.00523 82 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 83 3PY -0.00130 -0.00170 0.00186 0.00164 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00631 -0.00654 0.00087 86 4YY -0.00030 -0.00034 -0.00639 -0.00655 0.00094 87 4ZZ -0.00041 -0.00031 -0.00658 -0.00672 0.00096 88 4XY -0.00007 -0.00012 -0.00011 -0.00009 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 0.00050 0.00042 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 0.00027 0.00003 96 2S 0.00037 -0.00020 0.00096 -0.00108 0.00008 97 10 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 98 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00024 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00094 0.00110 0.00008 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00007 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00039 -0.00006 105 14 H 1S -0.00006 0.00022 -0.00024 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00014 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 0.69482 -0.09472 0.10589 0.07315 -0.07804 2 2S 0.03505 0.18077 -0.20691 -0.14544 0.15889 3 2PX -0.00018 -0.05350 -0.00090 0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08559 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15158 -0.09248 0.11541 7 3PX 0.00370 -0.00463 -0.00865 -0.01138 0.02714 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 -0.00624 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 -0.69471 -0.09472 0.10588 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20689 0.14547 -0.15889 18 2PX 0.00018 -0.05350 -0.00091 -0.06342 0.00987 19 2PY -0.00030 0.02014 -0.03761 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09250 -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 0.10185 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02991 0.24689 -0.02807 33 2PX 0.00015 0.01119 -0.10978 0.02207 -0.16967 34 2PY 0.00014 0.05461 -0.01062 0.02039 -0.00571 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02378 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 -0.00747 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 0.00190 -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 0.21508 0.12105 0.20646 48 2PX 0.00004 0.03693 -0.02489 0.04252 -0.01911 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 0.18365 0.10489 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 0.06273 0.10245 62 2S 0.00027 0.16567 0.21506 -0.12108 -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 0.18363 -0.10491 -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 -0.10187 -0.09271 0.01520 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02994 -0.24688 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 -0.01061 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02381 -0.19779 0.04087 82 3PX 0.00095 -0.00119 -0.01982 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-0.00150 -0.01736 0.00454 103 13 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 0.03500 105 14 H 1S 0.00009 0.04333 0.06717 -0.03749 -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 0.01182 -0.13234 0.05836 0.01357 3 2PX -0.13459 0.19485 -0.08086 0.10986 -0.15815 4 2PY 0.14376 0.10993 -0.06823 0.02101 0.22253 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 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0.03187 0.18301 -0.17172 10 4XX -0.43869 -0.12542 -0.52426 0.62320 -0.35857 11 4YY 0.17995 -0.18103 0.26213 -0.51645 0.48604 12 4ZZ 0.31662 0.24977 0.17406 -0.05167 -0.32931 13 4XY 0.20402 0.44653 0.15825 -0.51977 -0.64360 14 4XZ -0.11672 -0.06722 -0.11406 -0.02468 -0.09505 15 4YZ 0.03522 0.15388 0.02042 -0.11120 0.10127 16 2 C 1S -0.04302 0.02456 0.02477 -0.00566 0.06885 17 2S -0.17457 -0.14720 -0.12654 -0.13323 -0.12439 18 2PX -0.12399 0.37528 0.23975 0.30255 0.09640 19 2PY -0.13869 0.31754 0.01362 0.35997 -0.04083 20 2PZ 0.01318 0.00275 -0.03286 0.01329 -0.02556 21 3S 2.09031 -0.94236 -1.05509 0.01378 -2.08178 22 3PX -1.34353 0.45169 0.44033 0.82550 0.83754 23 3PY 0.04524 0.18408 0.47833 1.51780 -0.76033 24 3PZ 0.14127 -0.05021 -0.03188 0.18300 -0.17172 25 4XX 0.43871 -0.12548 -0.52426 -0.62324 0.35851 26 4YY -0.17998 -0.18098 0.26214 0.51650 -0.48599 27 4ZZ -0.31661 0.24978 0.17406 0.05167 0.32931 28 4XY 0.20397 -0.44654 -0.15820 -0.51970 -0.64365 29 4XZ -0.11672 0.06723 0.11406 -0.02467 -0.09505 30 4YZ -0.03521 0.15388 0.02041 0.11120 -0.10126 31 3 C 1S 0.05540 -0.04868 0.01040 -0.00075 -0.04235 32 2S 0.03658 0.17422 0.02885 0.20469 0.07118 33 2PX -0.14508 0.26494 0.33604 0.40733 0.19731 34 2PY -0.19884 0.19957 0.07903 0.19571 0.08635 35 2PZ -0.01228 0.01304 -0.02647 -0.02101 -0.00514 36 3S -2.46997 1.09088 0.24733 0.62009 1.60217 37 3PX -0.07869 0.46492 1.06728 1.32641 -0.20356 38 3PY -0.93127 0.43688 0.04524 -0.01374 0.79286 39 3PZ -0.17282 0.04091 -0.09425 -0.26720 0.12217 40 4XX -0.20732 0.69294 -0.20750 0.12673 0.60749 41 4YY -0.20388 -0.41000 0.35475 0.05605 -0.49057 42 4ZZ 0.36962 -0.37157 -0.02402 -0.08759 -0.19476 43 4XY -0.02914 0.36435 0.71638 0.67277 -0.03185 44 4XZ 0.01007 0.02198 0.13996 0.04594 -0.16766 45 4YZ -0.12062 -0.02324 0.00454 -0.10219 -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 0.10113 -0.07693 0.18149 0.12325 -0.11875 49 2PY -0.24723 0.08381 -0.09269 -0.14704 0.06041 50 2PZ 0.05278 0.02015 -0.04129 0.00252 0.03274 51 3S 0.26338 -0.13124 0.78768 0.30383 -1.33060 52 3PX 0.54943 -0.08246 0.40511 0.48229 -0.35062 53 3PY -0.71773 -0.08262 -0.28727 -0.69068 0.00570 54 3PZ 0.03618 -0.11134 -0.15987 0.06734 0.17217 55 4XX 0.56400 0.12124 0.18336 0.33502 0.04201 56 4YY -0.60425 -0.17986 -0.07471 -0.32338 -0.06793 57 4ZZ 0.13353 0.13025 -0.18106 -0.00177 0.12511 58 4XY -0.09436 0.18076 -0.34377 -0.14871 0.35469 59 4XZ -0.09998 0.11251 -0.20293 -0.08919 0.04021 60 4YZ 0.35711 -0.17956 0.05323 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 -0.10115 -0.07693 0.18150 -0.12325 0.11875 64 2PY -0.24723 -0.08379 0.09267 -0.14703 0.06040 65 2PZ 0.05278 -0.02015 0.04129 0.00252 0.03274 66 3S -0.26341 -0.13123 0.78769 -0.30383 1.33060 67 3PX -0.54948 -0.08243 0.40511 -0.48233 0.35062 68 3PY -0.71770 0.08266 0.28724 -0.69066 0.00568 69 3PZ 0.03618 0.11133 0.15988 0.06733 0.17216 70 4XX -0.56401 0.12125 0.18338 -0.33503 -0.04198 71 4YY 0.60425 -0.17987 -0.07473 0.32340 0.06790 72 4ZZ -0.13352 0.13025 -0.18106 0.00177 -0.12511 73 4XY -0.09430 -0.18077 0.34376 -0.14867 0.35470 74 4XZ -0.10001 -0.11252 0.20294 -0.08920 0.04021 75 4YZ -0.35711 -0.17954 0.05321 -0.18034 0.00546 76 6 C 1S -0.05540 -0.04867 0.01040 0.00075 0.04235 77 2S -0.03658 0.17422 0.02885 -0.20469 -0.07118 78 2PX 0.14507 0.26493 0.33604 -0.40732 -0.19730 79 2PY -0.19886 -0.19958 -0.07905 0.19573 0.08636 80 2PZ -0.01228 -0.01304 0.02647 -0.02101 -0.00513 81 3S 2.47002 1.09079 0.24736 -0.62009 -1.60217 82 3PX 0.07865 0.46490 1.06728 -1.32641 0.20359 83 3PY -0.93129 -0.43687 -0.04530 -0.01368 0.79285 84 3PZ -0.17284 -0.04091 0.09425 -0.26720 0.12217 85 4XX 0.20735 0.69290 -0.20755 -0.12667 -0.60749 86 4YY 0.20386 -0.40998 0.35482 -0.05610 0.49057 87 4ZZ -0.36964 -0.37156 -0.02402 0.08759 0.19476 88 4XY -0.02915 -0.36441 -0.71635 0.67277 -0.03179 89 4XZ 0.01007 -0.02199 -0.13996 0.04594 -0.16765 90 4YZ 0.12063 -0.02325 0.00455 0.10218 0.02278 91 7 H 1S 0.07208 -0.08629 0.15646 0.02818 0.29325 92 2S -0.27401 -0.03583 -0.10992 -0.01451 0.08908 93 8 H 1S -0.07209 -0.08628 0.15646 -0.02818 -0.29325 94 2S 0.27401 -0.03584 -0.10992 0.01451 -0.08908 95 9 H 1S 0.14758 0.19990 -0.17535 -0.03479 0.22476 96 2S -0.24601 -0.02000 0.08335 -0.02742 0.03529 97 10 H 1S -0.10333 -0.08783 0.07748 -0.01833 -0.04307 98 2S -0.03958 0.02027 0.02455 0.00970 0.14330 99 11 H 1S 0.10332 -0.08784 0.07748 0.01833 0.04307 100 2S 0.03958 0.02027 0.02455 -0.00970 -0.14329 101 12 H 1S -0.14757 0.19991 -0.17535 0.03479 -0.22477 102 2S 0.24601 -0.02001 0.08335 0.02742 -0.03529 103 13 H 1S -0.06626 -0.01483 0.01268 -0.03113 0.01736 104 2S 0.02651 0.05399 0.02064 -0.00313 0.02254 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 0.08568 -0.24333 2 2S 1.84343 0.90976 -0.92898 -0.44105 1.43542 3 2PX -0.00396 -0.10345 -0.15546 -0.14677 0.11660 4 2PY -0.04557 0.14529 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 -0.77975 1.70171 7 3PX 0.03368 -0.00592 0.25715 0.25135 -0.31457 8 3PY 0.02298 -0.16194 -0.04601 -0.03370 -0.16258 9 3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12497 -0.42554 0.75035 0.44639 -1.00283 11 4YY -0.99224 -0.60424 0.59779 0.35782 -1.16255 12 4ZZ -1.08017 -0.55318 0.67231 0.29695 -0.90421 13 4XY -0.00402 -0.05637 -0.08100 -0.12157 0.10932 14 4XZ -0.00990 -0.00127 0.00351 0.01644 0.01258 15 4YZ 0.02032 -0.02239 -0.02345 -0.01156 -0.02996 16 2 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 17 2S 1.84344 -0.90976 -0.92897 -0.44111 -1.43540 18 2PX -0.00396 0.10346 -0.15546 -0.14678 -0.11659 19 2PY 0.04557 0.14528 -0.06797 -0.10165 0.06252 20 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 -0.40993 -0.88282 -0.77982 -1.70168 22 3PX 0.03368 0.00591 0.25716 0.25136 0.31454 23 3PY -0.02298 -0.16195 0.04600 0.03368 -0.16260 24 3PZ -0.00461 -0.00351 -0.04075 -0.03648 -0.05839 25 4XX -1.12497 0.42554 0.75035 0.44644 1.00282 26 4YY -0.99224 0.60425 0.59778 0.35787 1.16253 27 4ZZ -1.08017 0.55318 0.67230 0.29699 0.90420 28 4XY 0.00402 -0.05636 0.08099 0.12157 0.10933 29 4XZ 0.00990 -0.00127 -0.00351 -0.01644 0.01258 30 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04992 32 2S 1.08276 -1.85280 0.85752 1.52954 0.18191 33 2PX 0.09429 -0.00880 -0.16063 -0.03695 -0.17080 34 2PY 0.06784 0.04938 -0.06607 -0.14315 -0.07328 35 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 -0.87025 0.68220 1.81964 0.47883 37 3PX -0.00211 -0.00410 0.24112 -0.06698 0.25750 38 3PY -0.02901 -0.03267 0.14487 0.44801 0.17132 39 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02370 40 4XX -0.52891 1.15413 -0.59310 -1.26208 -0.25500 41 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19079 42 4ZZ -0.59618 1.15499 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0.45020 1.48976 -1.14855 -1.36343 63 2PX 0.04827 0.04792 -0.01424 0.08877 0.02108 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 0.30115 0.59238 1.05837 -1.36813 -1.65949 67 3PX -0.09425 -0.02886 -0.00747 -0.27254 0.00209 68 3PY 0.08627 -0.16051 0.09274 -0.05033 0.12195 69 3PZ 0.07184 -0.04363 -0.03897 0.06535 -0.01082 70 4XX -0.31970 -0.24234 -1.00337 0.93029 0.91207 71 4YY -0.31004 -0.37258 -0.91111 0.77932 1.07317 72 4ZZ -0.35849 -0.38355 -1.05723 0.78604 0.94059 73 4XY 0.04584 0.07324 0.03003 0.10513 0.00160 74 4XZ 0.01899 0.03494 0.02542 0.04737 -0.00440 75 4YZ -0.00737 0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04994 77 2S 1.08276 1.85281 0.85750 1.52954 -0.18198 78 2PX 0.09429 0.00880 -0.16063 -0.03694 0.17079 79 2PY -0.06785 0.04938 0.06608 0.14314 -0.07329 80 2PZ -0.00089 0.01148 -0.00393 0.01663 0.01551 81 3S 0.22231 0.87026 0.68219 1.81963 -0.47892 82 3PX -0.00211 0.00410 0.24111 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-0.00064 -0.00284 103 13 H 1S 0.00020 -0.00046 -0.00741 -0.00002 -0.00090 104 2S 0.00213 -0.00766 -0.02222 -0.00118 -0.00487 105 14 H 1S 0.00000 -0.00002 -0.00090 -0.00046 -0.00741 106 2S 0.00003 -0.00118 -0.00487 -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 0.21337 104 2S 0.00000 0.00003 0.11382 0.16548 105 14 H 1S 0.00000 0.00020 0.00000 0.00047 0.21337 106 2S 0.00021 0.00213 0.00047 0.00576 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 0.20062 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 0.25607 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 0.56639 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 0.53050 98 2S 0.32998 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.52574 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 -0.028051 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031066 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028051 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 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 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 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 14 H -0.007370 0.003809 0.001472 -0.036899 0.359875 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000148 -0.008025 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 -0.000140 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.000081 -0.000140 11 H -0.000148 0.000009 -0.000140 -0.000081 0.599606 -0.004162 12 H -0.008025 -0.000167 0.000013 -0.000140 -0.004162 0.600691 13 H 0.000007 -0.000178 0.002542 -0.037742 -0.006978 0.000035 14 H -0.000178 0.000007 0.000035 -0.006978 -0.037742 0.002543 13 14 1 C 0.003809 -0.007370 2 C -0.007369 0.003809 3 C -0.041263 0.001472 4 C 0.359874 -0.036899 5 C -0.036899 0.359875 6 C 0.001472 -0.041263 7 H 0.000007 -0.000178 8 H -0.000178 0.000007 9 H 0.002542 0.000035 10 H -0.037742 -0.006978 11 H -0.006978 -0.037742 12 H 0.000035 0.002543 13 H 0.606489 0.006698 14 H 0.006698 0.606490 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 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.139524 12 H 0.126011 13 H 0.149503 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 -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000928 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029414 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.031001 11 H -0.031001 12 H -0.002467 13 H -0.043327 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): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0002 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= 2.185609416854D+02 E-N=-9.769113246422D+02 KE= 2.310703013977D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264766 25 V 0.097600 0.948797 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208531 31 V 0.194521 1.184217 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408896 1.816892 38 V 0.482373 1.628605 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225641 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561525 48 V 0.648332 1.998515 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671701 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192685 64 V 1.066504 2.232261 65 V 1.086373 2.133935 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410979 2.481269 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740595 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098459 78 V 1.861000 3.120666 79 V 1.902087 3.181701 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402461 83 V 2.036411 3.319204 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600060 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383353 3.764997 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902443 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703013977D+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 --- -12.5875 -7.8219 -4.9396 -0.0011 -0.0004 -0.0003 Low frequencies --- 189.1884 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949453 1.1421455 3.9889894 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 -- 189.1884 300.9957 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 2 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 5 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 6 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 7 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 8 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 9 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 10 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 11 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 12 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 13 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 14 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 4 5 6 A A A Frequencies -- 519.3754 572.5835 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 4 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 5 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 6 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 7 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 8 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 9 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 10 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 11 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 12 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 13 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 14 1 -0.31 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 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 2 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 3 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 4 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 5 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 6 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 7 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 8 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 9 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 10 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 11 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 12 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 13 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 14 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2285 971.2257 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 2 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 3 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 4 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 5 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 6 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 7 1 0.18 -0.24 -0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 8 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 9 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 10 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.01 -0.08 0.05 11 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 12 1 0.23 0.15 0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 13 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 14 1 -0.13 -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 1012.6116 1053.4392 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 -0.01 -0.03 0.02 0.26 0.19 -0.26 0.28 -0.02 -0.29 11 1 -0.01 0.03 -0.02 -0.26 0.19 -0.26 0.28 0.02 0.29 12 1 0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 13 1 0.06 -0.04 0.00 -0.09 -0.21 -0.02 -0.48 -0.12 0.09 14 1 0.06 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 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 2 6 0.01 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 3 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 5 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 6 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.16 -0.34 0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 8 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 9 1 0.16 -0.05 0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 10 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 11 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 12 1 0.16 0.05 -0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 13 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 14 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4661 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 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 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 11 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 12 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 13 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 14 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4019 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 3 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 4 6 -0.05 0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 6 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 7 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 8 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 9 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 10 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 11 1 0.12 0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 12 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 13 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 14 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4701 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 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 11 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 12 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 14 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2950 2979.8664 2991.0235 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 5 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 6 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 11 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 12 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.68 14 1 -0.07 0.01 0.01 0.10 -0.02 0.69 -0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6356 3075.9599 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 9 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 10 1 0.53 0.34 0.29 0.53 0.34 0.29 -0.02 -0.01 -0.01 11 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 0.02 -0.01 -0.01 12 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 13 1 -0.03 -0.01 0.16 -0.02 -0.01 0.04 0.00 0.00 0.00 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 -- 3173.2064 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3289 58.2536 23.5383 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 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 11 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 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 -- 357.03716 358.00148 674.92212 X 1.00000 -0.00014 0.00000 Y 0.00014 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125768 Total V=0 0.994788D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955440 -128.842163 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 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 0.000007821 -0.000016747 0.000001045 2 6 0.000007915 0.000016733 -0.000000900 3 6 -0.000016804 0.000000145 0.000000881 4 6 0.000018483 -0.000010549 0.000007206 5 6 0.000018466 0.000010702 -0.000007391 6 6 -0.000016801 0.000000097 -0.000000639 7 1 -0.000001248 0.000001960 -0.000001839 8 1 -0.000001297 -0.000002012 0.000001798 9 1 -0.000001312 -0.000000283 0.000003052 10 1 -0.000005582 -0.000000641 0.000001050 11 1 -0.000005607 0.000000691 -0.000000977 12 1 -0.000001345 0.000000202 -0.000003257 13 1 -0.000001415 0.000001907 -0.000004254 14 1 -0.000001276 -0.000002204 0.000004226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018483 RMS 0.000007594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012504 RMS 0.000003255 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= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018722 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 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 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 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 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 1.91891 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 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00005 0.00005 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 0.00013 0.00013 2.92104 D3 2.92090 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 0.00000 0.00000 -0.03376 D6 -3.10505 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 -0.03375 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10504 0.00000 0.00000 -0.00001 -0.00001 -3.10504 D11 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D12 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D14 2.67433 0.00000 0.00000 -0.00023 -0.00023 2.67410 D15 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D16 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D17 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D18 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D19 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D20 -2.89513 0.00000 0.00000 0.00039 0.00039 -2.89474 D21 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D22 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D23 1.22977 0.00000 0.00000 0.00043 0.00043 1.23019 D24 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D25 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D26 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D27 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D28 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D29 -2.68531 0.00000 0.00000 -0.00024 -0.00024 -2.68555 D30 2.67434 0.00000 0.00000 -0.00025 -0.00025 2.67410 D31 -0.53606 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D32 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D33 1.48743 0.00000 0.00000 -0.00032 -0.00032 1.48711 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.705168D-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) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,13) 1.1036 -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) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -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) 111.9047 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,13) 108.4324 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.945 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.5318 -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) 109.9452 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5315 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9697 -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) -13.7963 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3558 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3554 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9343 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9062 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.9169 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9339 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9056 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.9171 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2279 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -90.8347 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8576 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7152 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 85.2222 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -165.8785 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 78.0633 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8781 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 70.4605 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) -45.5977 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 78.0636 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -45.5978 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) -161.656 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0859 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.857 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 153.2287 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) -30.7142 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) -90.8338 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:59:21 2017.