Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7648. 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 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exerc ise 2\cyclohexadiene (B3LYP opt to min).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 1.27121 0.72793 -0.08056 C 1.27121 -0.72792 0.08056 C 0.12091 -1.419 0.04886 C -1.20209 -0.74775 -0.18497 C -1.2021 0.74775 0.18497 C 0.1209 1.419 -0.04885 H 2.23556 1.20815 -0.22683 H 2.23556 -1.20814 0.22683 H 0.08756 -2.49972 0.15963 H -1.46143 -0.8654 -1.25995 H -2.00181 1.26632 -0.37858 H 0.08754 2.49972 -0.15962 H -2.0018 -1.26633 0.37857 H -1.46144 0.8654 1.25995 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) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,13) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5019 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,14) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6052 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9896 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.405 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6052 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9896 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.405 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9023 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3989 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6734 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3584 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9779 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.3444 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5619 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.4155 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9028 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3584 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4154 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.562 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3443 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.978 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9028 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9024 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3989 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6733 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6803 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.177 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.177 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9657 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.562 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.648 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.5886 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.5026 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5624 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6483 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5882 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.5024 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4547 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1179 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -146.5695 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3384 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0889 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 35.2236 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.7042 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.3288 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -87.9771 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -87.977 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.6476 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 151.3416 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 156.329 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -80.0464 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 35.6477 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4543 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3387 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.569 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2241 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 98.1184 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -80.0885 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 1.271208 0.727929 -0.080557 2 6 0 1.271212 -0.727922 0.080556 3 6 0 0.120909 -1.419001 0.048857 4 6 0 -1.202091 -0.747754 -0.184974 5 6 0 -1.202096 0.747748 0.184973 6 6 0 0.120902 1.419002 -0.048854 7 1 0 2.235557 1.208154 -0.226833 8 1 0 2.235564 -1.208143 0.226829 9 1 0 0.087555 -2.499717 0.159626 10 1 0 -1.461428 -0.865403 -1.259952 11 1 0 -2.001807 1.266321 -0.378580 12 1 0 0.087542 2.499718 -0.159618 13 1 0 -2.001802 -1.266332 0.378574 14 1 0 -1.461439 0.865397 1.259949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464739 0.000000 3 C 2.439107 1.342308 0.000000 4 C 2.881970 2.487595 1.501858 0.000000 5 C 2.487596 2.881971 2.542375 1.540580 0.000000 6 C 1.342308 2.439107 2.839685 2.542375 1.501859 7 H 1.087190 2.184683 3.383738 3.955345 3.492709 8 H 2.184684 1.087190 2.132581 3.492708 3.955347 9 H 3.446218 2.132265 1.086890 2.202569 3.494263 10 H 3.375941 3.046832 2.126792 1.112059 2.181128 11 H 3.330362 3.860112 3.449577 2.175667 1.107270 12 H 2.132265 3.446218 3.924402 3.494263 2.202569 13 H 3.860113 3.330363 2.153584 1.107270 2.175668 14 H 3.046837 3.375947 3.031343 2.181128 1.112058 6 7 8 9 10 6 C 0.000000 7 H 2.132580 0.000000 8 H 3.383739 2.458516 0.000000 9 H 3.924402 4.302507 2.507314 0.000000 10 H 3.031342 4.362874 3.999467 2.661866 0.000000 11 H 2.153584 4.240479 4.944169 4.340293 2.369193 12 H 1.086889 2.507314 4.302508 5.009617 3.864464 13 H 3.449578 4.944169 4.240481 2.436101 1.771303 14 H 2.126793 3.999473 4.362882 3.864464 3.057052 11 12 13 14 11 H 0.000000 12 H 2.436102 0.000000 13 H 2.643409 4.340293 0.000000 14 H 1.771303 2.661864 2.369195 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 -1.271207 0.727931 0.080557 2 6 0 -1.271213 -0.727920 -0.080556 3 6 0 -0.120912 -1.419001 -0.048857 4 6 0 1.202090 -0.747756 0.184974 5 6 0 1.202098 0.747746 -0.184973 6 6 0 -0.120899 1.419002 0.048854 7 1 0 -2.235555 1.208158 0.226833 8 1 0 -2.235566 -1.208139 -0.226829 9 1 0 -0.087560 -2.499717 -0.159626 10 1 0 1.461427 -0.865406 1.259952 11 1 0 2.001809 1.266317 0.378580 12 1 0 -0.087537 2.499718 0.159618 13 1 0 2.001800 -1.266336 -0.378574 14 1 0 1.461441 0.865394 -1.259949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833473 5.0087095 2.6464754 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402232160360 1.375590623953 0.152230711035 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 -2.402232160360 1.375590623953 0.152230711035 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 -2.402232160360 1.375590623953 0.152230711035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402232160360 1.375590623953 0.152230711035 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402244839000 -1.375569056316 -0.152228735412 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 -2.402244839000 -1.375569056316 -0.152228735412 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 -2.402244839000 -1.375569056316 -0.152228735412 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402244839000 -1.375569056316 -0.152228735412 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228489629458 -2.681523147729 -0.092326306726 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 -0.228489629458 -2.681523147729 -0.092326306726 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 -0.228489629458 -2.681523147729 -0.092326306726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228489629458 -2.681523147729 -0.092326306726 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271620404894 -1.413054802754 0.349550244653 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 2.271620404894 -1.413054802754 0.349550244653 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 2.271620404894 -1.413054802754 0.349550244653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271620404894 -1.413054802754 0.349550244653 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271635112700 1.413034408407 -0.349548269030 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 2.271635112700 1.413034408407 -0.349548269030 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 2.271635112700 1.413034408407 -0.349548269030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271635112700 1.413034408407 -0.349548269030 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228466421078 2.681525286545 0.092320723444 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 -0.228466421078 2.681525286545 0.092320723444 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 -0.228466421078 2.681525286545 0.092320723444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228466421078 2.681525286545 0.092320723444 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.224585978090 2.283087747405 0.428652290849 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 -4.224585978090 2.283087747405 0.428652290849 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224607703472 -2.283051838275 -0.428644646048 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 -4.224607703472 -2.283051838275 -0.428644646048 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.165463504534 -4.723780532448 -0.301649380740 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 -0.165463504534 -4.723780532448 -0.301649380740 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.761695897286 -1.635380104562 2.380964263530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.761695897286 -1.635380104562 2.380964263530 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.782871711799 2.392992546001 0.715412562336 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 3.782871711799 2.392992546001 0.715412562336 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.165421356773 4.723782436653 0.301634348827 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 -0.165421356773 4.723782436653 0.301634348827 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782853356684 -2.393028013604 -0.715401138083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.782853356684 -2.393028013604 -0.715401138083 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.761722770911 1.635357886193 -2.380958508455 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 2.761722770911 1.635357886193 -2.380958508455 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 218.3741755791 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=17066812. 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) = -233.417426781 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 -10.18068 -10.18067 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36357 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30069 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09753 0.13413 0.13703 Alpha virt. eigenvalues -- 0.14997 0.16854 0.17486 0.19442 0.21599 Alpha virt. eigenvalues -- 0.23695 0.26264 0.26645 0.34701 0.42515 Alpha virt. eigenvalues -- 0.48709 0.50154 0.52891 0.54723 0.58423 Alpha virt. eigenvalues -- 0.58817 0.60850 0.61081 0.63701 0.64827 Alpha virt. eigenvalues -- 0.65606 0.66084 0.71696 0.73291 0.76721 Alpha virt. eigenvalues -- 0.83293 0.85243 0.85690 0.86744 0.87673 Alpha virt. eigenvalues -- 0.90706 0.91015 0.93846 0.94479 0.96799 Alpha virt. eigenvalues -- 1.04709 1.06101 1.07622 1.16820 1.23553 Alpha virt. eigenvalues -- 1.34786 1.36562 1.41142 1.49502 1.51541 Alpha virt. eigenvalues -- 1.58338 1.62053 1.72417 1.75243 1.85147 Alpha virt. eigenvalues -- 1.87233 1.87543 1.93264 1.96208 2.00907 Alpha virt. eigenvalues -- 2.04282 2.06385 2.16611 2.19669 2.21812 Alpha virt. eigenvalues -- 2.23963 2.33839 2.36183 2.39477 2.51284 Alpha virt. eigenvalues -- 2.53993 2.56751 2.61857 2.67865 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96023 3.20030 4.09493 4.16567 Alpha virt. eigenvalues -- 4.17131 4.36374 4.39076 4.62021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18068 -10.18067 -10.17820 1 1 C 1S 0.00049 -0.00100 0.11771 -0.10412 0.69196 2 2S -0.00012 -0.00018 0.00536 -0.00480 0.03439 3 2PX -0.00011 0.00000 -0.00024 0.00024 0.00010 4 2PY 0.00001 0.00004 -0.00004 0.00019 0.00007 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 0.00280 0.00228 -0.00349 -0.00820 7 3PX 0.00013 0.00131 0.00159 -0.00237 -0.00130 8 3PY 0.00035 -0.00147 0.00024 -0.00019 -0.00070 9 3PZ 0.00001 -0.00014 -0.00018 0.00017 0.00010 10 4XX 0.00000 -0.00005 -0.00128 0.00116 -0.00650 11 4YY 0.00002 -0.00002 -0.00133 0.00117 -0.00680 12 4ZZ -0.00010 -0.00005 -0.00128 0.00111 -0.00676 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 0.00000 0.00001 -0.00002 16 2 C 1S 0.00049 0.00100 0.11735 0.10452 0.69200 17 2S -0.00012 0.00018 0.00534 0.00481 0.03440 18 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 19 2PY -0.00001 0.00004 0.00004 0.00019 -0.00007 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 -0.00280 0.00227 0.00350 -0.00820 22 3PX 0.00013 -0.00131 0.00158 0.00237 -0.00130 23 3PY -0.00035 -0.00147 -0.00024 -0.00019 0.00070 24 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 25 4XX 0.00000 0.00005 -0.00128 -0.00116 -0.00650 26 4YY 0.00002 0.00002 -0.00132 -0.00117 -0.00680 27 4ZZ -0.00010 0.00005 -0.00128 -0.00111 -0.00676 28 4XY -0.00004 -0.00001 0.00007 0.00001 -0.00007 29 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 31 3 C 1S 0.01569 0.01663 0.69067 0.69517 -0.11789 32 2S 0.00050 0.00064 0.03434 0.03467 -0.00634 33 2PX -0.00015 -0.00007 0.00010 0.00013 0.00021 34 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 35 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00313 0.00515 -0.01019 -0.01138 0.00525 37 3PX 0.00192 0.00167 -0.00010 -0.00006 -0.00117 38 3PY 0.00123 0.00216 -0.00158 -0.00205 0.00155 39 3PZ 0.00025 0.00037 -0.00029 -0.00021 0.00010 40 4XX -0.00044 -0.00041 -0.00637 -0.00646 0.00090 41 4YY -0.00023 -0.00027 -0.00647 -0.00650 0.00098 42 4ZZ -0.00033 -0.00025 -0.00667 -0.00665 0.00100 43 4XY -0.00008 -0.00011 -0.00012 -0.00010 0.00002 44 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 45 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 46 4 C 1S 0.70184 0.70219 -0.01572 -0.01679 0.00214 47 2S 0.03525 0.03579 -0.00100 -0.00093 0.00006 48 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 49 2PY -0.00004 0.00005 -0.00003 0.00012 0.00001 50 2PZ 0.00003 -0.00003 0.00000 0.00012 -0.00002 51 3S -0.01079 -0.01910 0.00263 0.00366 -0.00062 52 3PX 0.00093 0.00150 -0.00152 -0.00156 0.00027 53 3PY 0.00118 -0.00224 -0.00009 -0.00016 -0.00001 54 3PZ -0.00016 0.00088 0.00015 -0.00072 0.00013 55 4XX -0.00643 -0.00621 -0.00009 -0.00008 0.00004 56 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 57 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 58 4XY -0.00003 0.00001 -0.00014 -0.00012 0.00004 59 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 60 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 61 5 C 1S 0.70201 -0.70202 -0.01578 0.01673 0.00214 62 2S 0.03526 -0.03578 -0.00100 0.00093 0.00006 63 2PX -0.00006 0.00004 0.00020 -0.00012 0.00004 64 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 65 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 66 3S -0.01080 0.01910 0.00265 -0.00365 -0.00062 67 3PX 0.00093 -0.00150 -0.00153 0.00156 0.00027 68 3PY -0.00118 -0.00224 0.00009 -0.00016 0.00001 69 3PZ 0.00016 0.00088 -0.00015 -0.00072 -0.00013 70 4XX -0.00643 0.00621 -0.00009 0.00008 0.00004 71 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 72 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 73 4XY 0.00003 0.00001 0.00014 -0.00012 -0.00004 74 4XZ 0.00002 -0.00006 0.00004 -0.00002 -0.00002 75 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 76 6 C 1S 0.01569 -0.01663 0.69306 -0.69279 -0.11789 77 2S 0.00050 -0.00064 0.03446 -0.03455 -0.00634 78 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 79 2PY 0.00014 -0.00001 -0.00009 0.00012 0.00021 80 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00313 -0.00515 -0.01023 0.01135 0.00525 82 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 83 3PY -0.00123 0.00216 0.00159 -0.00204 -0.00155 84 3PZ -0.00025 0.00037 0.00029 -0.00021 -0.00010 85 4XX -0.00044 0.00041 -0.00639 0.00644 0.00090 86 4YY -0.00023 0.00027 -0.00649 0.00648 0.00098 87 4ZZ -0.00033 0.00025 -0.00669 0.00663 0.00100 88 4XY 0.00008 -0.00011 0.00012 -0.00010 -0.00002 89 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 90 4YZ -0.00004 -0.00004 0.00001 -0.00002 0.00000 91 7 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 92 2S 0.00011 0.00040 0.00053 -0.00052 0.00115 93 8 H 1S -0.00003 -0.00007 -0.00006 -0.00001 -0.00032 94 2S 0.00011 -0.00040 0.00053 0.00052 0.00115 95 9 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00003 96 2S 0.00035 0.00029 0.00106 0.00098 0.00009 97 10 H 1S -0.00007 0.00025 -0.00020 -0.00011 0.00001 98 2S 0.00205 0.00191 0.00016 0.00052 -0.00008 99 11 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 100 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 101 12 H 1S -0.00008 0.00004 -0.00029 0.00029 0.00003 102 2S 0.00035 -0.00029 0.00106 -0.00098 0.00009 103 13 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 104 2S 0.00177 0.00206 0.00039 -0.00011 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 106 2S 0.00205 -0.00191 0.00016 -0.00052 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 1 1 C 1S 0.69437 -0.09458 0.10667 0.07111 -0.08166 2 2S 0.03508 0.18048 -0.20841 -0.14123 0.16625 3 2PX 0.00019 0.05321 0.00147 -0.06320 0.01276 4 2PY -0.00030 -0.02130 0.04046 -0.08254 0.10009 5 2PZ -0.00003 -0.00608 0.00474 -0.00072 0.01327 6 3S -0.01776 0.11776 -0.15105 -0.09257 0.12214 7 3PX -0.00407 0.00427 0.01017 0.01017 -0.02883 8 3PY 0.00310 -0.00420 0.00770 -0.01913 0.02989 9 3PZ 0.00057 -0.00032 0.00006 -0.00161 0.00664 10 4XX -0.00622 0.00286 0.00107 -0.00650 0.00382 11 4YY -0.00607 0.00287 -0.00517 0.00716 -0.00766 12 4ZZ -0.00650 -0.01026 0.01054 0.00639 -0.00662 13 4XY 0.00016 0.00053 0.00090 -0.00511 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00108 -0.00079 15 4YZ 0.00006 0.00143 -0.00213 0.00023 -0.00007 16 2 C 1S -0.69433 -0.09458 0.10665 -0.07114 0.08166 17 2S -0.03508 0.18048 -0.20837 0.14128 -0.16625 18 2PX -0.00019 0.05321 0.00148 0.06320 -0.01275 19 2PY -0.00030 0.02130 -0.04048 -0.08253 0.10009 20 2PZ -0.00003 0.00608 -0.00474 -0.00072 0.01327 21 3S 0.01776 0.11776 -0.15103 0.09261 -0.12214 22 3PX 0.00407 0.00427 0.01017 -0.01018 0.02883 23 3PY 0.00310 0.00420 -0.00771 -0.01913 0.02989 24 3PZ 0.00057 0.00032 -0.00006 -0.00161 0.00664 25 4XX 0.00622 0.00286 0.00108 0.00650 -0.00382 26 4YY 0.00607 0.00287 -0.00517 -0.00716 0.00766 27 4ZZ 0.00650 -0.01026 0.01054 -0.00639 0.00662 28 4XY 0.00016 -0.00053 -0.00090 -0.00511 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 30 4YZ -0.00006 0.00143 -0.00213 -0.00023 0.00007 31 3 C 1S 0.10468 -0.09344 0.01371 -0.12703 0.01629 32 2S 0.00569 0.17796 -0.02666 0.24753 -0.03183 33 2PX -0.00014 -0.00902 0.11129 -0.01552 0.17692 34 2PY 0.00015 0.05393 -0.01226 0.01929 -0.00991 35 2PZ -0.00001 0.00480 0.00838 0.00447 0.02488 36 3S -0.00857 0.11452 -0.02387 0.19633 -0.04511 37 3PX 0.00106 0.00190 0.01987 0.00159 0.04358 38 3PY -0.00328 0.00372 -0.00461 -0.00223 -0.00773 39 3PZ -0.00016 0.00039 0.00141 0.00040 0.00631 40 4XX -0.00067 0.00322 0.00218 0.00281 0.00229 41 4YY -0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ -0.00089 -0.00995 0.00166 -0.01209 0.00186 43 4XY -0.00005 -0.00092 0.00963 -0.00153 0.00825 44 4XZ 0.00003 0.00144 0.00122 0.00184 0.00178 45 4YZ 0.00001 0.00130 0.00062 0.00177 0.00138 46 4 C 1S -0.00159 -0.08891 -0.11037 -0.06492 -0.09969 47 2S -0.00028 0.16585 0.21369 0.12516 0.20105 48 2PX -0.00004 -0.03812 0.02305 -0.04490 0.01753 49 2PY 0.00000 0.01953 0.03977 -0.06589 -0.09941 50 2PZ 0.00002 -0.01080 -0.00826 -0.00042 0.02966 51 3S 0.00343 0.13043 0.18391 0.10931 0.19909 52 3PX -0.00111 -0.00741 0.01053 -0.00691 0.01096 53 3PY 0.00058 0.00399 0.00529 -0.01485 -0.03772 54 3PZ -0.00049 0.00117 -0.00155 0.00203 0.01323 55 4XX -0.00009 0.00180 -0.00533 0.00610 -0.00042 56 4YY -0.00005 0.00131 0.00352 -0.00675 -0.01030 57 4ZZ -0.00004 -0.00319 0.00002 -0.00075 0.00399 58 4XY -0.00001 0.00046 -0.00175 0.00408 -0.00252 59 4XZ 0.00002 0.00095 -0.00126 0.00100 -0.00146 60 4YZ -0.00004 -0.00087 -0.00150 0.00243 0.00408 61 5 C 1S 0.00159 -0.08891 -0.11036 0.06495 0.09969 62 2S 0.00028 0.16585 0.21366 -0.12522 -0.20105 63 2PX 0.00004 -0.03812 0.02306 0.04489 -0.01753 64 2PY 0.00000 -0.01953 -0.03978 -0.06588 -0.09941 65 2PZ 0.00002 0.01080 0.00826 -0.00043 0.02966 66 3S -0.00343 0.13043 0.18389 -0.10936 -0.19909 67 3PX 0.00111 -0.00741 0.01053 0.00691 -0.01096 68 3PY 0.00058 -0.00399 -0.00529 -0.01485 -0.03772 69 3PZ -0.00049 -0.00117 0.00155 0.00203 0.01323 70 4XX 0.00009 0.00180 -0.00533 -0.00610 0.00042 71 4YY 0.00005 0.00131 0.00352 0.00675 0.01030 72 4ZZ 0.00004 -0.00319 0.00002 0.00075 -0.00399 73 4XY -0.00001 -0.00046 0.00175 0.00408 -0.00252 74 4XZ 0.00002 -0.00095 0.00126 0.00099 -0.00146 75 4YZ 0.00004 -0.00087 -0.00150 -0.00243 -0.00408 76 6 C 1S -0.10469 -0.09344 0.01374 0.12703 -0.01629 77 2S -0.00569 0.17796 -0.02672 -0.24752 0.03183 78 2PX 0.00014 -0.00902 0.11129 0.01550 -0.17692 79 2PY 0.00015 -0.05393 0.01227 0.01929 -0.00991 80 2PZ -0.00001 -0.00480 -0.00838 0.00447 0.02488 81 3S 0.00857 0.11452 -0.02392 -0.19632 0.04511 82 3PX -0.00106 0.00190 0.01987 -0.00160 -0.04358 83 3PY -0.00328 -0.00372 0.00461 -0.00223 -0.00773 84 3PZ -0.00016 -0.00039 -0.00141 0.00040 0.00631 85 4XX 0.00067 0.00322 0.00218 -0.00281 -0.00229 86 4YY 0.00078 0.00207 -0.00012 -0.00072 0.00003 87 4ZZ 0.00089 -0.00995 0.00166 0.01209 -0.00186 88 4XY -0.00005 0.00092 -0.00963 -0.00153 0.00825 89 4XZ 0.00003 -0.00144 -0.00122 0.00184 0.00178 90 4YZ -0.00001 0.00130 0.00062 -0.00177 -0.00138 91 7 H 1S -0.00031 0.03718 -0.06378 -0.03934 0.07809 92 2S 0.00038 0.00395 -0.01384 -0.00178 0.02240 93 8 H 1S 0.00031 0.03718 -0.06377 0.03936 -0.07809 94 2S -0.00038 0.00395 -0.01384 0.00178 -0.02240 95 9 H 1S -0.00007 0.03729 -0.00381 0.07613 -0.00676 96 2S -0.00029 0.00380 -0.00141 0.01651 -0.00274 97 10 H 1S -0.00010 0.04226 0.06652 0.03888 0.09246 98 2S 0.00014 0.00201 0.01521 0.00591 0.03349 99 11 H 1S 0.00008 0.03979 0.07055 -0.04056 -0.09371 100 2S 0.00012 0.00520 0.01518 -0.00874 -0.03608 101 12 H 1S 0.00007 0.03729 -0.00383 -0.07613 0.00676 102 2S 0.00029 0.00380 -0.00142 -0.01651 0.00274 103 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0.52541 0.62873 -0.36381 11 4YY -0.13592 -0.13665 -0.29272 -0.50937 0.49414 12 4ZZ -0.39191 0.27614 -0.15108 -0.06873 -0.33062 13 4XY 0.16992 -0.45923 0.09809 0.50833 0.63108 14 4XZ -0.11272 0.08321 -0.08975 0.01949 0.07742 15 4YZ -0.01797 0.14821 0.00401 -0.07909 0.07720 16 2 C 1S 0.05499 0.02916 -0.02169 -0.00170 0.06891 17 2S 0.25857 -0.14797 0.12173 -0.12394 -0.12086 18 2PX -0.12382 -0.40747 0.20007 -0.30917 -0.09482 19 2PY 0.12484 0.32694 0.02918 0.35798 -0.04434 20 2PZ -0.01394 -0.00151 0.02695 0.01023 -0.01971 21 3S -2.80187 -1.17302 0.94709 -0.19914 -2.16077 22 3PX -1.67908 -0.58104 0.38111 -0.92206 -0.91591 23 3PY -0.30892 0.23182 -0.46180 1.51606 -0.72011 24 3PZ -0.16344 -0.06154 0.01676 0.13972 -0.13634 25 4XX -0.48032 -0.20577 0.52541 -0.62872 0.36382 26 4YY 0.13591 -0.13667 -0.29272 0.50936 -0.49415 27 4ZZ 0.39192 0.27613 -0.15108 0.06873 0.33062 28 4XY 0.16994 0.45923 -0.09810 0.50834 0.63107 29 4XZ -0.11272 -0.08320 0.08975 0.01950 0.07742 30 4YZ 0.01797 0.14821 0.00401 0.07909 -0.07720 31 3 C 1S -0.05982 -0.05417 -0.01269 -0.00389 -0.04816 32 2S -0.07946 0.15247 -0.01961 0.19187 0.07409 33 2PX -0.15926 -0.29338 0.30357 -0.41226 -0.17707 34 2PY 0.20624 0.20713 -0.06051 0.18932 0.08326 35 2PZ 0.00648 0.00994 0.01994 -0.01457 -0.00178 36 3S 3.00055 1.35264 -0.16006 0.73256 1.78415 37 3PX -0.05484 -0.58148 1.00606 -1.43687 0.16997 38 3PY 1.22054 0.56762 -0.00260 0.05640 0.85133 39 3PZ 0.16898 0.05267 0.07950 -0.22511 0.09932 40 4XX 0.21570 0.68298 0.29607 0.13870 0.62298 41 4YY 0.23342 -0.34933 -0.40757 0.04552 -0.50559 42 4ZZ -0.39453 -0.41659 -0.00536 -0.09945 -0.22890 43 4XY -0.03758 -0.42091 0.68197 -0.68645 0.05450 44 4XZ -0.00394 -0.05505 0.10115 -0.02794 0.13929 45 4YZ 0.10767 -0.00886 -0.01539 -0.08061 -0.01792 46 4 C 1S -0.01128 0.01257 0.04064 0.00200 0.04642 47 2S 0.19385 -0.01812 -0.10941 0.00236 0.02298 48 2PX 0.11357 0.07550 0.20451 -0.12034 0.13436 49 2PY 0.23131 0.09800 0.09654 -0.14955 0.06514 50 2PZ -0.03785 0.01891 0.03745 0.00373 0.02640 51 3S -0.75067 -0.15716 -0.76863 0.22393 -1.45119 52 3PX 0.71971 0.11427 0.38355 -0.52901 0.40300 53 3PY 0.60688 -0.11560 0.26346 -0.77378 -0.05087 54 3PZ 0.04502 -0.12858 0.08971 0.06979 0.15601 55 4XX -0.56002 0.09464 -0.19130 0.36834 0.01790 56 4YY 0.60203 -0.16004 0.08221 -0.36390 -0.06005 57 4ZZ -0.13250 0.12335 0.19623 0.02653 0.16512 58 4XY -0.09356 -0.16167 -0.33483 0.12383 -0.36790 59 4XZ -0.09061 -0.11271 -0.17937 0.07478 -0.03776 60 4YZ -0.25775 -0.15993 -0.04729 0.14829 0.00301 61 5 C 1S 0.01128 0.01257 0.04064 -0.00200 -0.04642 62 2S -0.19385 -0.01812 -0.10941 -0.00236 -0.02298 63 2PX -0.11357 0.07550 0.20451 0.12034 -0.13436 64 2PY 0.23131 -0.09800 -0.09654 -0.14955 0.06514 65 2PZ -0.03785 -0.01891 -0.03745 0.00373 0.02640 66 3S 0.75067 -0.15717 -0.76862 -0.22393 1.45119 67 3PX -0.71970 0.11428 0.38355 0.52900 -0.40300 68 3PY 0.60689 0.11559 -0.26346 -0.77379 -0.05086 69 3PZ 0.04502 0.12858 -0.08971 0.06980 0.15601 70 4XX 0.56002 0.09463 -0.19130 -0.36834 -0.01790 71 4YY -0.60203 -0.16003 0.08221 0.36390 0.06006 72 4ZZ 0.13250 0.12335 0.19623 -0.02653 -0.16512 73 4XY -0.09357 0.16167 0.33483 0.12384 -0.36790 74 4XZ -0.09061 0.11271 0.17937 0.07478 -0.03776 75 4YZ 0.25775 -0.15993 -0.04729 -0.14829 -0.00301 76 6 C 1S 0.05982 -0.05417 -0.01269 0.00389 0.04816 77 2S 0.07946 0.15247 -0.01961 -0.19187 -0.07409 78 2PX 0.15926 -0.29338 0.30357 0.41226 0.17707 79 2PY 0.20623 -0.20713 0.06050 0.18932 0.08326 80 2PZ 0.00648 -0.00994 -0.01994 -0.01457 -0.00179 81 3S -3.00052 1.35270 -0.16006 -0.73257 -1.78415 82 3PX 0.05484 -0.58149 1.00606 1.43687 -0.16996 83 3PY 1.22053 -0.56764 0.00259 0.05639 0.85134 84 3PZ 0.16897 -0.05267 -0.07950 -0.22511 0.09932 85 4XX -0.21569 0.68299 0.29606 -0.13871 -0.62298 86 4YY -0.23342 -0.34933 -0.40756 -0.04551 0.50559 87 4ZZ 0.39453 -0.41660 -0.00536 0.09945 0.22890 88 4XY -0.03757 0.42090 -0.68197 -0.68645 0.05451 89 4XZ -0.00394 0.05505 -0.10115 -0.02794 0.13929 90 4YZ -0.10767 -0.00886 -0.01539 0.08061 0.01792 91 7 H 1S -0.09952 -0.06199 -0.18078 0.00718 0.29050 92 2S 0.38717 -0.07419 0.10635 0.01238 0.09928 93 8 H 1S 0.09952 -0.06199 -0.18078 -0.00718 -0.29050 94 2S -0.38717 -0.07418 0.10635 -0.01238 -0.09928 95 9 H 1S -0.15179 0.16006 0.21710 -0.04078 0.22389 96 2S 0.31214 0.03307 -0.09606 -0.00758 0.03987 97 10 H 1S 0.07819 -0.01097 -0.00522 -0.03292 0.01153 98 2S -0.03980 0.05796 -0.00897 0.00764 0.02598 99 11 H 1S -0.10638 -0.08072 -0.07927 0.01902 0.03164 100 2S -0.03536 0.00370 -0.01541 -0.02216 -0.12844 101 12 H 1S 0.15180 0.16006 0.21710 0.04078 -0.22389 102 2S -0.31214 0.03307 -0.09606 0.00758 -0.03987 103 13 H 1S 0.10638 -0.08072 -0.07927 -0.01902 -0.03164 104 2S 0.03536 0.00370 -0.01541 0.02216 0.12844 105 14 H 1S -0.07819 -0.01097 -0.00522 0.03292 -0.01153 106 2S 0.03980 0.05796 -0.00897 -0.00764 -0.02598 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16567 4.17131 4.36374 4.39076 1 1 C 1S -0.26889 -0.14336 0.19138 0.08646 0.24383 2 2S 1.78610 0.95041 -1.03575 -0.44279 -1.42772 3 2PX 0.01780 0.10159 0.15713 0.15344 0.11872 4 2PY -0.03942 0.14691 0.06951 0.10591 -0.06537 5 2PZ -0.00565 0.00246 -0.00429 -0.00538 -0.02456 6 3S 0.60028 0.35722 -0.90288 -0.74345 -1.74781 7 3PX -0.03716 -0.03774 -0.24611 -0.23495 -0.34935 8 3PY 0.01699 -0.14298 -0.04487 -0.03077 0.16195 9 3PZ 0.00815 0.00065 0.03345 0.02570 0.04603 10 4XX -1.07718 -0.45064 0.81998 0.45129 1.00443 11 4YY -0.95442 -0.63174 0.64962 0.35831 1.15942 12 4ZZ -1.03970 -0.56860 0.73381 0.30040 0.90416 13 4XY 0.00667 0.05385 0.07808 0.12359 0.10719 14 4XZ 0.00893 0.00126 -0.00381 -0.01387 0.00877 15 4YZ 0.01476 -0.01807 -0.01871 -0.00942 0.02280 16 2 C 1S -0.26889 0.14337 0.19138 0.08646 -0.24383 17 2S 1.78611 -0.95046 -1.03571 -0.44277 1.42772 18 2PX 0.01780 -0.10158 0.15714 0.15344 -0.11873 19 2PY 0.03942 0.14690 -0.06952 -0.10591 -0.06537 20 2PZ 0.00565 0.00246 0.00429 0.00538 -0.02456 21 3S 0.60028 -0.35725 -0.90286 -0.74342 1.74783 22 3PX -0.03716 0.03773 -0.24611 -0.23495 0.34936 23 3PY -0.01699 -0.14298 0.04488 0.03078 0.16195 24 3PZ -0.00815 0.00065 -0.03345 -0.02570 0.04603 25 4XX -1.07718 0.45067 0.81996 0.45127 -1.00444 26 4YY -0.95442 0.63176 0.64960 0.35830 -1.15943 27 4ZZ -1.03970 0.56863 0.73378 0.30038 -0.90416 28 4XY -0.00667 0.05385 -0.07809 -0.12359 0.10719 29 4XZ -0.00893 0.00126 0.00381 0.01387 0.00877 30 4YZ 0.01476 0.01807 -0.01872 -0.00942 -0.02280 31 3 C 1S -0.16087 0.29555 -0.13849 -0.26720 0.05309 32 2S 1.13891 -1.82646 0.78139 1.55309 -0.20453 33 2PX -0.08439 0.01636 0.17211 0.03286 -0.17190 34 2PY 0.06924 0.04817 -0.06424 -0.14178 0.07192 35 2PZ 0.00122 0.00952 0.00281 -0.01215 -0.01320 36 3S 0.21853 -0.92549 0.64635 1.75756 -0.49672 37 3PX -0.00099 0.00704 -0.23910 0.07667 0.29157 38 3PY -0.06457 -0.08767 0.13453 0.38697 -0.17297 39 3PZ 0.01154 -0.00376 0.01991 0.05669 0.02451 40 4XX -0.56036 1.14351 -0.54873 -1.27932 0.26083 41 4YY -0.63408 1.14077 -0.56510 -1.03614 0.20623 42 4ZZ -0.62103 1.14579 -0.50535 -1.00088 0.17267 43 4XY -0.02988 -0.02961 0.16086 0.00759 -0.14301 44 4XZ 0.00875 0.00426 0.01759 -0.02206 -0.01271 45 4YZ 0.00425 0.00612 0.02708 -0.01576 0.00510 46 4 C 1S -0.10916 0.10172 -0.26803 0.21113 0.25155 47 2S 0.65483 -0.47920 1.46603 -1.14487 -1.35275 48 2PX -0.04870 0.05334 0.01454 -0.09644 -0.02201 49 2PY 0.00696 0.06342 0.02083 -0.03422 0.06113 50 2PZ -0.00103 0.02264 -0.00843 -0.00720 -0.01445 51 3S 0.37499 -0.49174 1.04340 -1.31522 -1.70431 52 3PX 0.07376 -0.07339 0.01540 0.23979 0.01029 53 3PY -0.07792 -0.08889 -0.09998 0.06721 -0.11137 54 3PZ -0.06358 -0.06800 0.02999 -0.05092 0.00414 55 4XX -0.37968 0.24184 -0.99026 0.92796 0.91065 56 4YY -0.36655 0.38538 -0.88892 0.76212 1.08001 57 4ZZ -0.42374 0.39038 -1.04286 0.77956 0.93633 58 4XY 0.04471 -0.08143 0.02236 0.11038 0.00121 59 4XZ 0.01356 -0.02404 0.01694 0.03967 -0.00470 60 4YZ -0.00639 -0.02843 -0.02396 0.06221 -0.05251 61 5 C 1S -0.10916 -0.10173 -0.26803 0.21113 -0.25156 62 2S 0.65483 0.47925 1.46602 -1.14485 1.35277 63 2PX -0.04870 -0.05334 0.01454 -0.09643 0.02201 64 2PY -0.00696 0.06342 -0.02083 0.03423 0.06113 65 2PZ 0.00103 0.02264 0.00843 0.00720 -0.01445 66 3S 0.37500 0.49178 1.04337 -1.31519 1.70433 67 3PX 0.07376 0.07339 0.01540 0.23979 -0.01030 68 3PY 0.07792 -0.08889 0.09998 -0.06721 -0.11137 69 3PZ 0.06358 -0.06800 -0.02998 0.05092 0.00414 70 4XX -0.37968 -0.24188 -0.99026 0.92794 -0.91066 71 4YY -0.36655 -0.38542 -0.88891 0.76210 -1.08002 72 4ZZ -0.42374 -0.39042 -1.04285 0.77955 -0.93634 73 4XY -0.04471 -0.08143 -0.02235 -0.11038 0.00121 74 4XZ -0.01356 -0.02404 -0.01694 -0.03966 -0.00470 75 4YZ -0.00639 0.02842 -0.02396 0.06221 0.05251 76 6 C 1S -0.16087 -0.29555 -0.13848 -0.26720 -0.05308 77 2S 1.13891 1.82650 0.78132 1.55309 0.20450 78 2PX -0.08440 -0.01635 0.17211 0.03286 0.17190 79 2PY -0.06924 0.04817 0.06424 0.14178 0.07192 80 2PZ -0.00122 0.00952 -0.00281 0.01215 -0.01320 81 3S 0.21853 0.92551 0.64632 1.75757 0.49669 82 3PX -0.00099 -0.00705 -0.23910 0.07666 -0.29157 83 3PY 0.06457 -0.08768 -0.13453 -0.38697 -0.17296 84 3PZ -0.01154 -0.00376 -0.01991 -0.05669 0.02451 85 4XX -0.56036 -1.14353 -0.54869 -1.27932 -0.26081 86 4YY -0.63408 -1.14079 -0.56505 -1.03614 -0.20621 87 4ZZ -0.62103 -1.14581 -0.50530 -1.00088 -0.17265 88 4XY 0.02988 -0.02962 -0.16086 -0.00759 -0.14301 89 4XZ -0.00875 0.00426 -0.01759 0.02206 -0.01271 90 4YZ 0.00425 -0.00612 0.02708 -0.01576 -0.00510 91 7 H 1S 0.12417 0.05411 -0.07378 -0.03068 -0.07095 92 2S -0.23416 -0.08881 0.08397 0.04320 0.13599 93 8 H 1S 0.12417 -0.05412 -0.07378 -0.03068 0.07095 94 2S -0.23416 0.08882 0.08397 0.04320 -0.13599 95 9 H 1S 0.08173 -0.12136 0.07270 0.07890 -0.02867 96 2S -0.14567 0.20308 -0.08890 -0.14034 0.00940 97 10 H 1S 0.06055 -0.02618 0.09169 -0.00654 -0.01738 98 2S -0.11487 0.19251 -0.31352 0.20062 0.29508 99 11 H 1S 0.02631 0.02693 0.07567 -0.03954 0.02453 100 2S -0.16207 -0.09943 -0.26459 0.15521 -0.27025 101 12 H 1S 0.08173 0.12136 0.07269 0.07890 0.02867 102 2S -0.14567 -0.20308 -0.08889 -0.14034 -0.00939 103 13 H 1S 0.02631 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0.11602 0.16615 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21682 96 2S 0.00000 -0.00016 -0.00102 -0.00563 0.11415 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00015 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 -0.00001 -0.00091 0.00000 0.00000 0.00000 102 2S -0.00102 -0.00563 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00076 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 0.15950 97 10 H 1S 0.00017 0.21300 98 2S 0.00192 0.11495 0.16681 99 11 H 1S 0.00000 -0.00003 -0.00153 0.21418 100 2S -0.00015 -0.00122 -0.00631 0.11420 0.15839 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00076 102 2S 0.00001 0.00000 -0.00005 -0.00065 -0.00272 103 13 H 1S -0.00065 -0.00043 -0.00758 0.00000 0.00012 104 2S -0.00272 -0.00719 -0.02267 0.00012 0.00105 105 14 H 1S 0.00000 0.00000 0.00046 -0.00043 -0.00719 106 2S -0.00005 0.00046 0.00548 -0.00758 -0.02267 101 102 103 104 105 101 12 H 1S 0.21682 102 2S 0.11415 0.15950 103 13 H 1S 0.00000 0.00000 0.21418 104 2S 0.00000 -0.00015 0.11420 0.15839 105 14 H 1S 0.00000 0.00017 -0.00003 -0.00122 0.21300 106 2S 0.00015 0.00192 -0.00153 -0.00631 0.11495 106 106 2S 0.16681 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76078 4 2PY 0.73432 5 2PZ 0.57778 6 3S 0.50174 7 3PX 0.19969 8 3PY 0.19939 9 3PZ 0.43309 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70838 18 2PX 0.76078 19 2PY 0.73432 20 2PZ 0.57778 21 3S 0.50174 22 3PX 0.19969 23 3PY 0.19939 24 3PZ 0.43309 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00373 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74656 34 2PY 0.73948 35 2PZ 0.56640 36 3S 0.52847 37 3PX 0.17777 38 3PY 0.23347 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 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70644 49 2PY 0.69338 50 2PZ 0.70841 51 3S 0.59897 52 3PX 0.30010 53 3PY 0.25672 54 3PZ 0.33747 55 4XX 0.00062 56 4YY -0.00258 57 4ZZ 0.00641 58 4XY 0.00980 59 4XZ 0.00712 60 4YZ 0.00529 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70644 64 2PY 0.69338 65 2PZ 0.70841 66 3S 0.59897 67 3PX 0.30010 68 3PY 0.25672 69 3PZ 0.33747 70 4XX 0.00062 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00980 74 4XZ 0.00712 75 4YZ 0.00529 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74656 79 2PY 0.73948 80 2PZ 0.56640 81 3S 0.52847 82 3PX 0.17777 83 3PY 0.23347 84 3PZ 0.41766 85 4XX 0.00061 86 4YY 0.01391 87 4ZZ -0.02388 88 4XY 0.00955 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53371 92 2S 0.34367 93 8 H 1S 0.53371 94 2S 0.34367 95 9 H 1S 0.53324 96 2S 0.34186 97 10 H 1S 0.52382 98 2S 0.32858 99 11 H 1S 0.52698 100 2S 0.33316 101 12 H 1S 0.53324 102 2S 0.34186 103 13 H 1S 0.52698 104 2S 0.33316 105 14 H 1S 0.52382 106 2S 0.32858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825999 0.429192 -0.031673 -0.028910 -0.030663 0.670217 2 C 0.429192 4.826000 0.670217 -0.030663 -0.028911 -0.031672 3 C -0.031673 0.670217 4.922882 0.372521 -0.028680 -0.037682 4 C -0.028910 -0.030663 0.372521 5.040142 0.362573 -0.028680 5 C -0.030663 -0.028911 -0.028680 0.362573 5.040142 0.372521 6 C 0.670217 -0.031672 -0.037682 -0.028680 0.372521 4.922882 7 H 0.361989 -0.049158 0.006187 -0.000089 0.006347 -0.049839 8 H -0.049158 0.361989 -0.049839 0.006347 -0.000089 0.006187 9 H 0.005225 -0.035667 0.361650 -0.055424 0.004287 0.000228 10 H 0.003193 -0.006257 -0.041581 0.360133 -0.035419 0.001172 11 H 0.002303 0.000788 0.003502 -0.032536 0.365523 -0.030315 12 H -0.035667 0.005225 0.000228 0.004287 -0.055424 0.361650 13 H 0.000788 0.002303 -0.030315 0.365523 -0.032536 0.003502 14 H -0.006256 0.003193 0.001172 -0.035419 0.360133 -0.041580 7 8 9 10 11 12 1 C 0.361989 -0.049158 0.005225 0.003193 0.002303 -0.035667 2 C -0.049158 0.361989 -0.035667 -0.006257 0.000788 0.005225 3 C 0.006187 -0.049839 0.361650 -0.041581 0.003502 0.000228 4 C -0.000089 0.006347 -0.055424 0.360133 -0.032536 0.004287 5 C 0.006347 -0.000089 0.004287 -0.035419 0.365523 -0.055424 6 C -0.049839 0.006187 0.000228 0.001172 -0.030315 0.361650 7 H 0.615736 -0.005755 -0.000167 0.000013 -0.000145 -0.007564 8 H -0.005755 0.615736 -0.007564 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007564 0.604629 0.002235 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002235 0.609704 -0.009093 -0.000052 11 H -0.000145 0.000009 -0.000150 -0.009093 0.600976 -0.004144 12 H -0.007564 -0.000167 0.000012 -0.000052 -0.004144 0.604629 13 H 0.000009 -0.000145 -0.004144 -0.037868 0.001292 -0.000150 14 H -0.000180 0.000013 -0.000052 0.006400 -0.037868 0.002235 13 14 1 C 0.000788 -0.006256 2 C 0.002303 0.003193 3 C -0.030315 0.001172 4 C 0.365523 -0.035419 5 C -0.032536 0.360133 6 C 0.003502 -0.041580 7 H 0.000009 -0.000180 8 H -0.000145 0.000013 9 H -0.004144 -0.000052 10 H -0.037868 0.006400 11 H 0.001292 -0.037868 12 H -0.000150 0.002235 13 H 0.600976 -0.009093 14 H -0.009093 0.609704 Mulliken charges: 1 1 C -0.116579 2 C -0.116579 3 C -0.118590 4 C -0.299804 5 C -0.299804 6 C -0.118590 7 H 0.122614 8 H 0.122614 9 H 0.124902 10 H 0.147600 11 H 0.139857 12 H 0.124902 13 H 0.139857 14 H 0.147600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006036 2 C 0.006035 3 C 0.006312 4 C -0.012347 5 C -0.012347 6 C 0.006312 Electronic spatial extent (au): = 510.8868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4271 Y= 0.0000 Z= 0.0000 Tot= 0.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1723 YY= -34.7571 ZZ= -38.5364 XY= 0.0000 XZ= 0.0000 YZ= 0.4014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0648 ZZ= -2.7144 XY= 0.0000 XZ= 0.0000 YZ= 0.4014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6517 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6970 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9700 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9389 YYYY= -298.6139 ZZZZ= -58.1702 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7721 ZZZX= 0.0000 ZZZY= -1.5748 XXYY= -104.0287 XXZZ= -65.0937 YYZZ= -66.6072 XXYZ= 2.9617 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183741755791D+02 E-N=-9.765327131929D+02 KE= 2.310708721637D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186314 15.882195 2 O -10.186114 15.887968 3 O -10.180676 15.878404 4 O -10.180672 15.878966 5 O -10.178198 15.878757 6 O -10.177878 15.886298 7 O -0.830326 1.424459 8 O -0.735720 1.479402 9 O -0.735359 1.570449 10 O -0.612200 1.435718 11 O -0.584457 1.399970 12 O -0.500033 0.935345 13 O -0.478351 1.209521 14 O -0.440836 1.001037 15 O -0.418710 1.378012 16 O -0.408694 1.207461 17 O -0.383883 1.203001 18 O -0.363571 1.065364 19 O -0.329084 1.375232 20 O -0.311830 1.340975 21 O -0.300694 1.026281 22 O -0.203262 1.190622 23 V -0.017221 1.267683 24 V 0.088369 1.114711 25 V 0.097532 1.112592 26 V 0.134133 0.915350 27 V 0.137029 1.050558 28 V 0.149969 1.000547 29 V 0.168543 1.266029 30 V 0.174857 1.226300 31 V 0.194415 1.177224 32 V 0.215988 1.086255 33 V 0.236950 1.438326 34 V 0.262637 1.660585 35 V 0.266447 1.448296 36 V 0.347014 1.431928 37 V 0.425146 1.886222 38 V 0.487093 1.512824 39 V 0.501539 1.712908 40 V 0.528905 1.953663 41 V 0.547233 1.768923 42 V 0.584225 2.162189 43 V 0.588173 1.974475 44 V 0.608501 2.152015 45 V 0.610806 2.059734 46 V 0.637009 2.108533 47 V 0.648273 2.478744 48 V 0.656060 2.009274 49 V 0.660839 2.312240 50 V 0.716962 2.239038 51 V 0.732907 2.198395 52 V 0.767211 2.557998 53 V 0.832926 2.604726 54 V 0.852427 2.738900 55 V 0.856901 2.494001 56 V 0.867436 2.719645 57 V 0.876733 2.633527 58 V 0.907058 2.702863 59 V 0.910149 2.464896 60 V 0.938464 2.609094 61 V 0.944791 2.675768 62 V 0.967988 2.497288 63 V 1.047089 2.081207 64 V 1.061009 2.261486 65 V 1.076222 2.200124 66 V 1.168202 2.278514 67 V 1.235528 2.286620 68 V 1.347862 2.475547 69 V 1.365619 2.406518 70 V 1.411418 2.460074 71 V 1.495017 2.629025 72 V 1.515411 2.709098 73 V 1.583384 2.714643 74 V 1.620531 2.786688 75 V 1.724169 3.066743 76 V 1.752430 2.802597 77 V 1.851475 3.071657 78 V 1.872325 3.152708 79 V 1.875432 3.142660 80 V 1.932645 3.326708 81 V 1.962081 3.504830 82 V 2.009072 3.468087 83 V 2.042817 3.295452 84 V 2.063855 3.407052 85 V 2.166107 3.491581 86 V 2.196685 3.570283 87 V 2.218119 3.541241 88 V 2.239630 3.489122 89 V 2.338387 3.661929 90 V 2.361825 3.714819 91 V 2.394771 3.749180 92 V 2.512839 3.905855 93 V 2.539933 4.147257 94 V 2.567505 3.887382 95 V 2.618568 4.105261 96 V 2.678649 4.283694 97 V 2.691516 4.611820 98 V 2.749289 4.433949 99 V 2.960232 4.843703 100 V 3.200303 4.949717 101 V 4.094926 10.158832 102 V 4.165671 10.207365 103 V 4.171312 10.224804 104 V 4.363743 10.191365 105 V 4.390757 10.252876 106 V 4.620210 10.358261 Total kinetic energy from orbitals= 2.310708721637D+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 -0.001111954 -0.000083151 -0.001531529 2 6 -0.001112128 0.000082634 0.001531462 3 6 0.001481157 -0.004598667 0.003880534 4 6 -0.008366219 -0.000070585 -0.004647455 5 6 -0.008365825 0.000070597 0.004647100 6 6 0.001480308 0.004598638 -0.003880509 7 1 -0.001296953 0.003305726 0.000443950 8 1 -0.001297217 -0.003305475 -0.000443806 9 1 0.004402623 -0.001334468 -0.000323838 10 1 0.000443819 0.000076324 0.005050772 11 1 0.004447988 -0.002294049 0.004562003 12 1 0.004402678 0.001334714 0.000323687 13 1 0.004447902 0.002294082 -0.004561886 14 1 0.000443821 -0.000076319 -0.005050482 ------------------------------------------------------------------- Cartesian Forces: Max 0.008366219 RMS 0.003375160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608718 RMS 0.002399963 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05796 0.09482 0.09545 0.09664 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21051 Eigenvalues --- 0.21195 0.21999 0.27769 0.31017 0.31645 Eigenvalues --- 0.32383 0.32383 0.32891 0.32891 0.35139 Eigenvalues --- 0.35139 0.35175 0.35175 0.35483 0.53753 Eigenvalues --- 0.55619 RFO step: Lambda=-2.16519023D-03 EMin= 5.33767758D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02475266 RMS(Int)= 0.00052304 Iteration 2 RMS(Cart)= 0.00054285 RMS(Int)= 0.00025692 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76796 0.00394 0.00000 0.01202 0.01210 2.78005 R2 2.53659 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R3 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R4 2.53660 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R5 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R6 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R7 2.05392 0.00116 0.00000 0.00327 0.00327 2.05720 R8 2.91127 0.00332 0.00000 0.01026 0.01008 2.92135 R9 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R10 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R11 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R12 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R13 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R14 2.05392 0.00116 0.00000 0.00327 0.00327 2.05720 A1 2.10496 0.00167 0.00000 0.00536 0.00525 2.11020 A2 2.04185 0.00276 0.00000 0.01955 0.01941 2.06126 A3 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A4 2.10496 0.00167 0.00000 0.00536 0.00525 2.11020 A5 2.04185 0.00276 0.00000 0.01955 0.01941 2.06126 A6 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A7 2.12760 -0.00197 0.00000 -0.01439 -0.01467 2.11293 A8 2.13626 -0.00351 0.00000 -0.02110 -0.02125 2.11501 A9 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A10 1.97848 0.00002 0.00000 -0.00627 -0.00680 1.97168 A11 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A12 1.92587 -0.00071 0.00000 -0.00314 -0.00313 1.92274 A13 1.91222 0.00014 0.00000 0.00592 0.00591 1.91812 A14 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A15 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83829 A16 1.97848 0.00002 0.00000 -0.00627 -0.00680 1.97168 A17 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A18 1.91222 0.00014 0.00000 0.00592 0.00591 1.91812 A19 1.92587 -0.00071 0.00000 -0.00314 -0.00313 1.92274 A20 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A21 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83829 A22 2.12760 -0.00197 0.00000 -0.01439 -0.01467 2.11293 A23 2.13626 -0.00351 0.00000 -0.02110 -0.02125 2.11501 A24 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 D1 0.18641 0.00064 0.00000 0.02390 0.02417 0.21057 D2 -2.95270 -0.00003 0.00000 -0.00565 -0.00568 -2.95837 D3 -2.95270 -0.00003 0.00000 -0.00565 -0.00568 -2.95837 D4 0.19139 -0.00069 0.00000 -0.03520 -0.03552 0.15587 D5 0.02726 -0.00014 0.00000 -0.00082 -0.00094 0.02632 D6 3.13545 -0.00079 0.00000 -0.04141 -0.04066 3.09479 D7 -3.11696 0.00058 0.00000 0.03044 0.02983 -3.08713 D8 -0.00877 -0.00008 0.00000 -0.01015 -0.00988 -0.01866 D9 0.02727 -0.00014 0.00000 -0.00083 -0.00095 0.02632 D10 3.13545 -0.00079 0.00000 -0.04141 -0.04066 3.09480 D11 -3.11695 0.00058 0.00000 0.03043 0.02982 -3.08713 D12 -0.00877 -0.00008 0.00000 -0.01016 -0.00989 -0.01866 D13 -0.40936 -0.00057 0.00000 -0.03971 -0.03965 -0.44902 D14 1.71248 0.00001 0.00000 -0.03108 -0.03115 1.68133 D15 -2.55812 -0.00093 0.00000 -0.04052 -0.04051 -2.59863 D16 2.76353 0.00019 0.00000 -0.00075 -0.00035 2.76318 D17 -1.39782 0.00078 0.00000 0.00788 0.00816 -1.38966 D18 0.61477 -0.00016 0.00000 -0.00156 -0.00120 0.61357 D19 0.57080 0.00121 0.00000 0.05991 0.06019 0.63099 D20 2.72845 0.00080 0.00000 0.05583 0.05595 2.78440 D21 -1.53549 0.00039 0.00000 0.05049 0.05071 -1.48478 D22 -1.53549 0.00039 0.00000 0.05049 0.05071 -1.48478 D23 0.62217 -0.00002 0.00000 0.04641 0.04647 0.66864 D24 2.64141 -0.00044 0.00000 0.04107 0.04123 2.68264 D25 2.72846 0.00080 0.00000 0.05583 0.05595 2.78441 D26 -1.39707 0.00040 0.00000 0.05174 0.05171 -1.34536 D27 0.62217 -0.00002 0.00000 0.04641 0.04647 0.66864 D28 -0.40935 -0.00057 0.00000 -0.03972 -0.03966 -0.44901 D29 2.76353 0.00019 0.00000 -0.00076 -0.00035 2.76319 D30 -2.55811 -0.00093 0.00000 -0.04053 -0.04051 -2.59862 D31 0.61478 -0.00016 0.00000 -0.00156 -0.00120 0.61358 D32 1.71249 0.00001 0.00000 -0.03108 -0.03116 1.68133 D33 -1.39781 0.00078 0.00000 0.00788 0.00815 -1.38965 Item Value Threshold Converged? Maximum Force 0.006609 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.089246 0.001800 NO RMS Displacement 0.024886 0.001200 NO Predicted change in Energy=-1.133139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260927 0.728917 -0.098738 2 6 0 1.260931 -0.728910 0.098738 3 6 0 0.116817 -1.427619 0.071373 4 6 0 -1.205846 -0.747600 -0.196367 5 6 0 -1.205850 0.747594 0.196366 6 6 0 0.116809 1.427620 -0.071372 7 1 0 2.217370 1.226538 -0.241517 8 1 0 2.217376 -1.226526 0.241518 9 1 0 0.115674 -2.511407 0.173848 10 1 0 -1.441963 -0.854246 -1.269487 11 1 0 -2.013078 1.269765 -0.331353 12 1 0 0.115661 2.511408 -0.173845 13 1 0 -2.013072 -1.269776 0.331349 14 1 0 -1.441971 0.854239 1.269485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471141 0.000000 3 C 2.447156 1.340873 0.000000 4 C 2.876560 2.484436 1.511140 0.000000 5 C 2.484436 2.876561 2.548847 1.545912 0.000000 6 C 1.340873 2.447156 2.858804 2.548847 1.511140 7 H 1.087564 2.203253 3.399231 3.951919 3.484187 8 H 2.203253 1.087564 2.117012 3.484187 3.951919 9 H 3.447550 2.120035 1.088622 2.234835 3.516819 10 H 3.344049 3.032059 2.134585 1.103952 2.184116 11 H 3.326519 3.859898 3.460422 2.177064 1.096707 12 H 2.120035 3.447550 3.946652 3.516820 2.234835 13 H 3.859899 3.326520 2.151494 1.096707 2.177065 14 H 3.032061 3.344052 3.012004 2.184117 1.103952 6 7 8 9 10 6 C 0.000000 7 H 2.117012 0.000000 8 H 3.399231 2.500168 0.000000 9 H 3.946652 4.308350 2.464274 0.000000 10 H 3.012002 4.333254 3.976492 2.693628 0.000000 11 H 2.151494 4.231622 4.945340 4.368533 2.391169 12 H 1.088622 2.464275 4.308350 5.034834 3.867072 13 H 3.460422 4.945341 4.231623 2.469416 1.749716 14 H 2.134586 3.976494 4.333257 3.867073 3.060277 11 12 13 14 11 H 0.000000 12 H 2.469416 0.000000 13 H 2.624585 4.368533 0.000000 14 H 1.749716 2.693626 2.391171 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 -1.265045 0.729746 0.092438 2 6 0 -1.265052 -0.729733 -0.092437 3 6 0 -0.120940 -1.428182 -0.059037 4 6 0 1.201724 -0.745879 0.202817 5 6 0 1.201732 0.745867 -0.202817 6 6 0 -0.120925 1.428183 0.059037 7 1 0 -2.221487 1.228584 0.230912 8 1 0 -2.221499 -1.228561 -0.230912 9 1 0 -0.119801 -2.512815 -0.152146 10 1 0 1.437841 -0.843250 1.276818 11 1 0 2.008961 1.272575 0.320371 12 1 0 -0.119775 2.512816 0.152142 13 1 0 2.008949 -1.272596 -0.320368 14 1 0 1.437852 0.843237 -1.276817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298741 5.0256377 2.6433390 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 218.1171155141 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001395 0.000000 0.000000 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=17066812. 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) = -233.418612139 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 0.001306415 -0.002750467 0.001184376 2 6 0.001306345 0.002750444 -0.001184353 3 6 -0.001763526 -0.000968958 0.000027445 4 6 -0.000712266 0.000841607 -0.000507674 5 6 -0.000712188 -0.000841578 0.000507504 6 6 -0.001763622 0.000968979 -0.000027289 7 1 -0.000188466 0.000495329 -0.000199968 8 1 -0.000188443 -0.000495316 0.000199961 9 1 0.000939439 0.000383422 0.000531157 10 1 0.000785019 0.000558278 0.000216185 11 1 -0.000366645 -0.000382399 -0.000025144 12 1 0.000939476 -0.000383432 -0.000531240 13 1 -0.000366596 0.000382390 0.000025193 14 1 0.000785057 -0.000558299 -0.000216152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750467 RMS 0.000953339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060892 RMS 0.000496814 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=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5649D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02348 0.03715 0.03920 0.05403 Eigenvalues --- 0.05905 0.09464 0.09517 0.09751 0.12181 Eigenvalues --- 0.13962 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21215 0.21999 0.28136 0.30895 0.31008 Eigenvalues --- 0.32238 0.32383 0.32891 0.33077 0.35138 Eigenvalues --- 0.35139 0.35175 0.35191 0.37431 0.53750 Eigenvalues --- 0.56302 RFO step: Lambda=-2.35586714D-04 EMin= 5.05563407D-03 Quartic linear search produced a step of 0.10496. Iteration 1 RMS(Cart)= 0.02026495 RMS(Int)= 0.00023506 Iteration 2 RMS(Cart)= 0.00026223 RMS(Int)= 0.00007366 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78005 -0.00206 0.00127 -0.00562 -0.00428 2.77577 R2 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R3 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R5 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R6 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R7 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R8 2.92135 -0.00140 0.00106 -0.00654 -0.00556 2.91579 R9 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R10 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 R11 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R12 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 R13 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R14 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 A1 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A2 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A3 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A4 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A5 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A6 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A7 2.11293 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A8 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 A9 2.05304 0.00099 0.00358 0.00777 0.01139 2.06442 A10 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A11 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A12 1.92274 0.00034 -0.00033 0.00656 0.00630 1.92905 A13 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A14 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A15 1.83829 0.00028 -0.00106 0.00587 0.00477 1.84306 A16 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A17 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A18 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A19 1.92274 0.00034 -0.00033 0.00656 0.00631 1.92905 A20 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A21 1.83829 0.00028 -0.00106 0.00587 0.00477 1.84306 A22 2.11293 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A23 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 A24 2.05304 0.00099 0.00358 0.00777 0.01139 2.06442 D1 0.21057 -0.00020 0.00254 -0.00024 0.00230 0.21288 D2 -2.95837 -0.00002 -0.00060 0.00888 0.00828 -2.95009 D3 -2.95837 -0.00002 -0.00060 0.00888 0.00828 -2.95009 D4 0.15587 0.00017 -0.00373 0.01799 0.01426 0.17013 D5 0.02632 0.00010 -0.00010 0.00960 0.00947 0.03579 D6 3.09479 0.00021 -0.00427 0.00949 0.00532 3.10012 D7 -3.08713 -0.00011 0.00313 0.00011 0.00317 -3.08395 D8 -0.01866 0.00000 -0.00104 0.00000 -0.00097 -0.01963 D9 0.02632 0.00010 -0.00010 0.00959 0.00947 0.03579 D10 3.09480 0.00021 -0.00427 0.00948 0.00532 3.10012 D11 -3.08713 -0.00011 0.00313 0.00011 0.00317 -3.08395 D12 -0.01866 0.00000 -0.00104 0.00000 -0.00097 -0.01963 D13 -0.44902 -0.00023 -0.00416 -0.02718 -0.03132 -0.48034 D14 1.68133 -0.00042 -0.00327 -0.03490 -0.03819 1.64313 D15 -2.59863 0.00010 -0.00425 -0.02526 -0.02948 -2.62811 D16 2.76318 -0.00026 -0.00004 -0.02655 -0.02651 2.73667 D17 -1.38966 -0.00044 0.00086 -0.03426 -0.03338 -1.42304 D18 0.61357 0.00008 -0.00013 -0.02463 -0.02467 0.58890 D19 0.63099 0.00006 0.00632 0.03348 0.03980 0.67079 D20 2.78440 0.00014 0.00587 0.03631 0.04217 2.82657 D21 -1.48478 0.00019 0.00532 0.04105 0.04640 -1.43838 D22 -1.48478 0.00019 0.00532 0.04105 0.04640 -1.43838 D23 0.66864 0.00027 0.00488 0.04388 0.04877 0.71741 D24 2.68264 0.00031 0.00433 0.04863 0.05301 2.73565 D25 2.78441 0.00014 0.00587 0.03630 0.04217 2.82657 D26 -1.34536 0.00022 0.00543 0.03913 0.04453 -1.30083 D27 0.66864 0.00027 0.00488 0.04388 0.04877 0.71741 D28 -0.44901 -0.00023 -0.00416 -0.02718 -0.03132 -0.48034 D29 2.76319 -0.00026 -0.00004 -0.02655 -0.02651 2.73667 D30 -2.59862 0.00010 -0.00425 -0.02526 -0.02948 -2.62810 D31 0.61358 0.00008 -0.00013 -0.02463 -0.02467 0.58890 D32 1.68133 -0.00042 -0.00327 -0.03490 -0.03820 1.64314 D33 -1.38965 -0.00044 0.00086 -0.03426 -0.03339 -1.42304 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066543 0.001800 NO RMS Displacement 0.020309 0.001200 NO Predicted change in Energy=-1.308313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257903 0.727021 -0.104131 2 6 0 1.257907 -0.727015 0.104131 3 6 0 0.112405 -1.425786 0.080578 4 6 0 -1.206483 -0.743269 -0.206744 5 6 0 -1.206487 0.743263 0.206742 6 6 0 0.112398 1.425787 -0.080578 7 1 0 2.210714 1.228662 -0.258055 8 1 0 2.210721 -1.228650 0.258056 9 1 0 0.118508 -2.507774 0.196806 10 1 0 -1.415554 -0.831101 -1.285603 11 1 0 -2.027594 1.266649 -0.296140 12 1 0 0.118495 2.507775 -0.196805 13 1 0 -2.027588 -1.266660 0.296137 14 1 0 -1.415560 0.831095 1.285601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468875 0.000000 3 C 2.445581 1.342017 0.000000 4 C 2.871495 2.483974 1.512564 0.000000 5 C 2.483974 2.871495 2.541686 1.542968 0.000000 6 C 1.342017 2.445581 2.856123 2.541686 1.512564 7 H 1.087743 2.205378 3.400539 3.945679 3.482659 8 H 2.205378 1.087743 2.115015 3.482659 3.945679 9 H 3.442773 2.116110 1.088230 2.243197 3.510691 10 H 3.312249 3.014894 2.134188 1.102435 2.179318 11 H 3.335050 3.863862 3.459873 2.173014 1.095920 12 H 2.116110 3.442773 3.943334 3.510691 2.243196 13 H 3.863863 3.335051 2.156701 1.095920 2.173014 14 H 3.014895 3.312250 2.979978 2.179318 1.102435 6 7 8 9 10 6 C 0.000000 7 H 2.115015 0.000000 8 H 3.400539 2.510926 0.000000 9 H 3.943334 4.306411 2.453011 0.000000 10 H 2.979977 4.295148 3.961161 2.713322 0.000000 11 H 2.156701 4.238650 4.949441 4.369785 2.398789 12 H 1.088230 2.453011 4.306411 5.030970 3.832347 13 H 3.459873 4.949441 4.238650 2.481121 1.751056 14 H 2.134188 3.961161 4.295149 3.832347 3.061697 11 12 13 14 11 H 0.000000 12 H 2.481121 0.000000 13 H 2.601624 4.369785 0.000000 14 H 1.751056 2.713321 2.398790 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 -1.263858 0.728290 0.094854 2 6 0 -1.263862 -0.728283 -0.094854 3 6 0 -0.118360 -1.426698 -0.062396 4 6 0 1.200528 -0.740573 0.216202 5 6 0 1.200532 0.740567 -0.216202 6 6 0 -0.118352 1.426698 0.062395 7 1 0 -2.216669 1.231851 0.242371 8 1 0 -2.216675 -1.231840 -0.242371 9 1 0 -0.124462 -2.510079 -0.164820 10 1 0 1.409600 -0.814644 1.296093 11 1 0 2.021640 1.270322 0.279967 12 1 0 -0.124450 2.510080 0.164819 13 1 0 2.021634 -1.270332 -0.279966 14 1 0 1.409605 0.814638 -1.296093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416657 5.0270817 2.6532555 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 218.2682111794 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001347 0.000000 -0.000001 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418800635 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 0.000602966 -0.001279288 0.000243964 2 6 0.000602972 0.001279324 -0.000243956 3 6 -0.000970229 -0.000333756 -0.000302818 4 6 0.000486579 0.000197940 0.000561699 5 6 0.000486587 -0.000197929 -0.000561690 6 6 -0.000970206 0.000333783 0.000302804 7 1 -0.000011171 -0.000045894 -0.000118375 8 1 -0.000011146 0.000045874 0.000118385 9 1 0.000001050 0.000162717 0.000296747 10 1 0.000335677 0.000335841 -0.000639879 11 1 -0.000444908 0.000176580 -0.000156541 12 1 0.000001061 -0.000162743 -0.000296762 13 1 -0.000444906 -0.000176579 0.000156554 14 1 0.000335675 -0.000335871 0.000639869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279324 RMS 0.000478833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028661 RMS 0.000245908 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= -1.88D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3619D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01274 0.01474 0.01633 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05908 0.09304 0.09440 0.09775 0.12118 Eigenvalues --- 0.15937 0.15951 0.15998 0.16154 0.20716 Eigenvalues --- 0.21135 0.21999 0.28054 0.30996 0.31659 Eigenvalues --- 0.32383 0.32872 0.32891 0.34525 0.35139 Eigenvalues --- 0.35146 0.35175 0.35211 0.37809 0.53714 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52346400D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85053 -0.85053 Iteration 1 RMS(Cart)= 0.03159873 RMS(Int)= 0.00054892 Iteration 2 RMS(Cart)= 0.00062004 RMS(Int)= 0.00017616 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77577 -0.00103 -0.00364 -0.00067 -0.00415 2.77162 R2 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R8 2.91579 -0.00049 -0.00473 -0.00039 -0.00529 2.91050 R9 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R10 2.07099 0.00049 -0.00127 0.00148 0.00022 2.07120 R11 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R12 2.07099 0.00049 -0.00127 0.00148 0.00022 2.07120 R13 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 A1 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A2 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A3 2.10603 0.00005 -0.00456 0.00157 -0.00291 2.10313 A4 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A5 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A6 2.10603 0.00005 -0.00456 0.00157 -0.00291 2.10313 A7 2.10907 -0.00003 -0.00328 -0.00348 -0.00716 2.10191 A8 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 A9 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A10 1.96473 0.00004 -0.00591 -0.00397 -0.01062 1.95411 A11 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A12 1.92905 0.00000 0.00536 0.00085 0.00644 1.93548 A13 1.91666 -0.00017 -0.00125 -0.00164 -0.00280 1.91386 A14 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A15 1.84306 0.00017 0.00406 0.00227 0.00622 1.84928 A16 1.96473 0.00004 -0.00591 -0.00397 -0.01062 1.95411 A17 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A18 1.91666 -0.00017 -0.00125 -0.00164 -0.00280 1.91386 A19 1.92905 0.00000 0.00536 0.00085 0.00644 1.93548 A20 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A21 1.84306 0.00017 0.00406 0.00227 0.00622 1.84928 A22 2.10907 -0.00003 -0.00328 -0.00348 -0.00716 2.10191 A23 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 A24 2.06442 0.00007 0.00968 0.00013 0.01000 2.07443 D1 0.21288 0.00007 0.00196 0.01994 0.02182 0.23470 D2 -2.95009 0.00008 0.00704 0.01334 0.02036 -2.92973 D3 -2.95009 0.00008 0.00704 0.01334 0.02036 -2.92973 D4 0.17013 0.00009 0.01213 0.00674 0.01889 0.18902 D5 0.03579 -0.00006 0.00805 -0.00719 0.00086 0.03665 D6 3.10012 0.00002 0.00453 -0.00396 0.00064 3.10076 D7 -3.08395 -0.00007 0.00270 -0.00041 0.00225 -3.08170 D8 -0.01963 0.00002 -0.00083 0.00282 0.00203 -0.01760 D9 0.03579 -0.00006 0.00805 -0.00719 0.00085 0.03664 D10 3.10012 0.00002 0.00453 -0.00396 0.00064 3.10075 D11 -3.08395 -0.00007 0.00270 -0.00041 0.00225 -3.08171 D12 -0.01963 0.00002 -0.00083 0.00282 0.00203 -0.01760 D13 -0.48034 -0.00007 -0.02664 -0.01533 -0.04187 -0.52221 D14 1.64313 -0.00023 -0.03248 -0.02013 -0.05263 1.59050 D15 -2.62811 0.00000 -0.02507 -0.01708 -0.04202 -2.67012 D16 2.73667 -0.00014 -0.02255 -0.01864 -0.04112 2.69555 D17 -1.42304 -0.00030 -0.02839 -0.02343 -0.05188 -1.47492 D18 0.58890 -0.00008 -0.02098 -0.02039 -0.04126 0.54764 D19 0.67079 0.00012 0.03385 0.02653 0.06033 0.73112 D20 2.82657 0.00010 0.03586 0.02707 0.06287 2.88945 D21 -1.43838 0.00017 0.03947 0.03062 0.07012 -1.36826 D22 -1.43838 0.00017 0.03947 0.03062 0.07012 -1.36826 D23 0.71741 0.00014 0.04148 0.03117 0.07266 0.79007 D24 2.73565 0.00021 0.04508 0.03472 0.07991 2.81555 D25 2.82657 0.00010 0.03586 0.02707 0.06287 2.88945 D26 -1.30083 0.00007 0.03788 0.02761 0.06541 -1.23541 D27 0.71741 0.00014 0.04148 0.03117 0.07266 0.79007 D28 -0.48034 -0.00007 -0.02664 -0.01533 -0.04187 -0.52221 D29 2.73667 -0.00014 -0.02255 -0.01864 -0.04112 2.69555 D30 -2.62810 0.00000 -0.02507 -0.01708 -0.04202 -2.67012 D31 0.58890 -0.00008 -0.02098 -0.02039 -0.04127 0.54764 D32 1.64314 -0.00023 -0.03249 -0.02013 -0.05263 1.59050 D33 -1.42304 -0.00030 -0.02840 -0.02343 -0.05188 -1.47492 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104396 0.001800 NO RMS Displacement 0.031719 0.001200 NO Predicted change in Energy=-9.082968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252207 0.723943 -0.117032 2 6 0 1.252210 -0.723936 0.117033 3 6 0 0.105494 -1.423724 0.093217 4 6 0 -1.204547 -0.737104 -0.222964 5 6 0 -1.204551 0.737098 0.222962 6 6 0 0.105486 1.423725 -0.093218 7 1 0 2.201797 1.225836 -0.289350 8 1 0 2.201803 -1.225823 0.289353 9 1 0 0.113063 -2.503033 0.229594 10 1 0 -1.373084 -0.795457 -1.311138 11 1 0 -2.045030 1.265985 -0.240896 12 1 0 0.113050 2.503034 -0.229595 13 1 0 -2.045023 -1.265996 0.240894 14 1 0 -1.373089 0.795449 1.311136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466676 0.000000 3 C 2.443692 1.343588 0.000000 4 C 2.860335 2.480207 1.512490 0.000000 5 C 2.480207 2.860335 2.530257 1.540169 0.000000 6 C 1.343588 2.443692 2.853546 2.530257 1.512490 7 H 1.087801 2.206461 3.400149 3.932012 3.479157 8 H 2.206461 1.087801 2.114745 3.479157 3.932012 9 H 3.439647 2.115541 1.087917 2.249314 3.497799 10 H 3.259849 2.989474 2.133805 1.102693 2.174991 11 H 3.343788 3.867776 3.459902 2.172349 1.096034 12 H 2.115541 3.439647 3.940012 3.497799 2.249314 13 H 3.867776 3.343788 2.161344 1.096034 2.172349 14 H 2.989474 3.259848 2.931597 2.174991 1.102693 6 7 8 9 10 6 C 0.000000 7 H 2.114745 0.000000 8 H 3.400149 2.519033 0.000000 9 H 3.940012 4.305412 2.449014 0.000000 10 H 2.931598 4.231955 3.940381 2.738303 0.000000 11 H 2.161344 4.247293 4.952360 4.368550 2.417948 12 H 1.087917 2.449014 4.305412 5.027083 3.776025 13 H 3.459902 4.952359 4.247293 2.487514 1.755480 14 H 2.133805 3.940380 4.231954 3.776025 3.067132 11 12 13 14 11 H 0.000000 12 H 2.487514 0.000000 13 H 2.577412 4.368550 0.000000 14 H 1.755480 2.738304 2.417948 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 -1.260590 0.726076 0.102940 2 6 0 -1.260587 -0.726079 -0.102940 3 6 0 -0.113868 -1.425268 -0.065528 4 6 0 1.196170 -0.732626 0.237247 5 6 0 1.196168 0.732630 -0.237247 6 6 0 -0.113872 1.425267 0.065529 7 1 0 -2.210182 1.231219 0.265471 8 1 0 -2.210178 -1.231225 -0.265472 9 1 0 -0.121433 -2.507023 -0.180902 10 1 0 1.364708 -0.769818 1.326349 11 1 0 2.036645 1.270437 0.216243 12 1 0 -0.121440 2.507023 0.180903 13 1 0 2.036648 -1.270430 -0.216244 14 1 0 1.364705 0.769821 -1.326350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529751 5.0396927 2.6713757 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 218.5266816213 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002167 0.000000 -0.000002 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=17066812. 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) = -233.418898583 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000201090 0.000500442 0.000099031 2 6 -0.000201053 -0.000500412 -0.000099030 3 6 0.000398655 0.000265837 -0.000297493 4 6 0.000398035 -0.000127911 0.000848063 5 6 0.000397988 0.000127896 -0.000848012 6 6 0.000398731 -0.000265814 0.000297484 7 1 0.000146850 -0.000376862 -0.000094711 8 1 0.000146852 0.000376838 0.000094696 9 1 -0.000463484 0.000026498 0.000108710 10 1 -0.000128240 0.000193637 -0.000517888 11 1 -0.000150752 0.000224932 -0.000061623 12 1 -0.000463500 -0.000026510 -0.000108688 13 1 -0.000150754 -0.000224931 0.000061603 14 1 -0.000128239 -0.000193640 0.000517857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848063 RMS 0.000331796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519752 RMS 0.000189695 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= -9.79D-05 DEPred=-9.08D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 9.0176D-01 7.9316D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01456 0.01630 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17843 0.20517 Eigenvalues --- 0.21006 0.21999 0.27906 0.30973 0.31593 Eigenvalues --- 0.32383 0.32891 0.32924 0.35087 0.35139 Eigenvalues --- 0.35175 0.35180 0.35460 0.37352 0.53656 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59609582D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20123 -0.49412 0.29290 Iteration 1 RMS(Cart)= 0.00262793 RMS(Int)= 0.00004128 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00004084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00042 -0.00010 0.00027 2.77189 R2 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91050 -0.00015 0.00057 -0.00130 -0.00070 2.90980 R9 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R10 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R11 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R12 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R13 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A3 2.10313 0.00042 0.00099 0.00160 0.00257 2.10569 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A6 2.10313 0.00042 0.00099 0.00160 0.00257 2.10569 A7 2.10191 0.00001 -0.00031 0.00033 0.00010 2.10202 A8 2.10430 0.00045 0.00171 0.00102 0.00268 2.10698 A9 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A10 1.95411 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A11 1.89089 0.00009 0.00006 0.00110 0.00114 1.89202 A12 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A13 1.91386 -0.00018 -0.00013 -0.00203 -0.00219 1.91167 A14 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A16 1.95411 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A17 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.91386 -0.00018 -0.00013 -0.00203 -0.00219 1.91167 A19 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A20 1.89089 0.00009 0.00006 0.00110 0.00114 1.89202 A21 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A22 2.10191 0.00001 -0.00031 0.00033 0.00010 2.10202 A23 2.10430 0.00045 0.00171 0.00102 0.00268 2.10698 A24 2.07443 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 D1 0.23470 0.00002 0.00372 -0.00207 0.00167 0.23637 D2 -2.92973 0.00006 0.00167 0.00333 0.00500 -2.92473 D3 -2.92973 0.00006 0.00167 0.00333 0.00500 -2.92473 D4 0.18902 0.00010 -0.00037 0.00873 0.00834 0.19736 D5 0.03665 -0.00003 -0.00260 0.00149 -0.00111 0.03554 D6 3.10076 0.00001 -0.00143 0.00606 0.00462 3.10538 D7 -3.08170 -0.00006 -0.00048 -0.00397 -0.00444 -3.08615 D8 -0.01760 -0.00002 0.00069 0.00061 0.00129 -0.01631 D9 0.03664 -0.00003 -0.00260 0.00149 -0.00110 0.03554 D10 3.10075 0.00001 -0.00143 0.00606 0.00462 3.10538 D11 -3.08171 -0.00006 -0.00048 -0.00397 -0.00444 -3.08615 D12 -0.01760 -0.00002 0.00069 0.00061 0.00129 -0.01631 D13 -0.52221 0.00005 0.00075 -0.00073 0.00000 -0.52220 D14 1.59050 -0.00008 0.00060 -0.00261 -0.00200 1.58850 D15 -2.67012 -0.00004 0.00018 -0.00155 -0.00140 -2.67152 D16 2.69555 -0.00003 -0.00051 -0.00531 -0.00583 2.68972 D17 -1.47492 -0.00017 -0.00066 -0.00719 -0.00784 -1.48276 D18 0.54764 -0.00012 -0.00108 -0.00613 -0.00723 0.54041 D19 0.73112 -0.00003 0.00048 0.00003 0.00054 0.73166 D20 2.88945 -0.00002 0.00030 0.00085 0.00117 2.89062 D21 -1.36826 -0.00005 0.00052 0.00010 0.00062 -1.36763 D22 -1.36826 -0.00005 0.00052 0.00010 0.00062 -1.36763 D23 0.79007 -0.00004 0.00034 0.00093 0.00126 0.79133 D24 2.81555 -0.00007 0.00055 0.00018 0.00071 2.81626 D25 2.88945 -0.00002 0.00030 0.00085 0.00117 2.89062 D26 -1.23541 0.00000 0.00012 0.00167 0.00181 -1.23361 D27 0.79007 -0.00004 0.00034 0.00093 0.00126 0.79133 D28 -0.52221 0.00005 0.00075 -0.00073 0.00001 -0.52220 D29 2.69555 -0.00003 -0.00051 -0.00531 -0.00583 2.68972 D30 -2.67012 -0.00004 0.00018 -0.00155 -0.00140 -2.67152 D31 0.54764 -0.00012 -0.00108 -0.00613 -0.00723 0.54040 D32 1.59050 -0.00008 0.00060 -0.00261 -0.00200 1.58850 D33 -1.47492 -0.00017 -0.00066 -0.00719 -0.00784 -1.48276 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007470 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-7.093490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252526 0.724024 -0.116986 2 6 0 1.252530 -0.724017 0.116987 3 6 0 0.105827 -1.423583 0.092097 4 6 0 -1.203950 -0.736691 -0.223691 5 6 0 -1.203954 0.736685 0.223689 6 6 0 0.105820 1.423583 -0.092097 7 1 0 2.202856 1.223170 -0.292940 8 1 0 2.202862 -1.223158 0.292942 9 1 0 0.109802 -2.502394 0.232347 10 1 0 -1.372364 -0.791504 -1.312800 11 1 0 -2.044798 1.267072 -0.238378 12 1 0 0.109789 2.502395 -0.232348 13 1 0 -2.044791 -1.267082 0.238376 14 1 0 -1.372370 0.791496 1.312798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466821 0.000000 3 C 2.443532 1.343480 0.000000 4 C 2.859956 2.480024 1.512302 0.000000 5 C 2.480024 2.859956 2.529743 1.539800 0.000000 6 C 1.343480 2.443532 2.853118 2.529743 1.512302 7 H 1.087765 2.205152 3.398688 3.930926 3.479932 8 H 2.205152 1.087765 2.116144 3.479933 3.930926 9 H 3.440585 2.117017 1.087898 2.247582 3.495378 10 H 3.258350 2.989802 2.135019 1.103415 2.173596 11 H 3.343947 3.868215 3.460350 2.173086 1.096282 12 H 2.117017 3.440585 3.939363 3.495378 2.247582 13 H 3.868215 3.343947 2.161261 1.096282 2.173086 14 H 2.989802 3.258350 2.929463 2.173596 1.103415 6 7 8 9 10 6 C 0.000000 7 H 2.116144 0.000000 8 H 3.398688 2.515507 0.000000 9 H 3.939363 4.305419 2.453776 0.000000 10 H 2.929463 4.228620 3.942965 2.740701 0.000000 11 H 2.161261 4.248231 4.952389 4.367237 2.417494 12 H 1.087898 2.453776 4.305419 5.026317 3.770136 13 H 3.460350 4.952389 4.248231 2.483607 1.756268 14 H 2.135019 3.942965 4.228619 3.770136 3.065885 11 12 13 14 11 H 0.000000 12 H 2.483607 0.000000 13 H 2.578610 4.367237 0.000000 14 H 1.756268 2.740701 2.417494 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 -1.260625 0.726154 0.102911 2 6 0 -1.260624 -0.726155 -0.102911 3 6 0 -0.113919 -1.425102 -0.064446 4 6 0 1.195857 -0.732206 0.237948 5 6 0 1.195856 0.732208 -0.237948 6 6 0 -0.113920 1.425102 0.064447 7 1 0 -2.210956 1.228618 0.269143 8 1 0 -2.210954 -1.228621 -0.269143 9 1 0 -0.117890 -2.506434 -0.183729 10 1 0 1.364272 -0.765868 1.327915 11 1 0 2.036698 1.271466 0.213737 12 1 0 -0.117893 2.506433 0.183730 13 1 0 2.036699 -1.271464 -0.213737 14 1 0 1.364271 0.765869 -1.327915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546168 5.0394850 2.6722471 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 218.5397178264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418910130 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 -0.000162091 0.000291479 -0.000132017 2 6 -0.000162076 -0.000291463 0.000132013 3 6 0.000189238 0.000104802 -0.000034801 4 6 0.000102840 0.000004663 0.000040763 5 6 0.000102827 -0.000004668 -0.000040730 6 6 0.000189267 -0.000104812 0.000034760 7 1 0.000051644 -0.000110699 -0.000010089 8 1 0.000051645 0.000110696 0.000010094 9 1 -0.000147969 0.000002598 -0.000011429 10 1 -0.000015919 -0.000015087 -0.000131753 11 1 -0.000017748 0.000077351 -0.000016660 12 1 -0.000147974 -0.000002601 0.000011445 13 1 -0.000017757 -0.000077349 0.000016653 14 1 -0.000015929 0.000015090 0.000131750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291479 RMS 0.000109195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150507 RMS 0.000063834 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= -1.15D-05 DEPred=-7.09D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3339D+00 7.3364D-02 Trust test= 1.63D+00 RLast= 2.45D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01632 0.01979 Eigenvalues --- 0.02214 0.02344 0.03810 0.04203 0.05462 Eigenvalues --- 0.06006 0.09203 0.09329 0.09685 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20518 Eigenvalues --- 0.20957 0.21999 0.28088 0.30972 0.31625 Eigenvalues --- 0.32383 0.32416 0.32891 0.33340 0.35139 Eigenvalues --- 0.35140 0.35175 0.35213 0.37291 0.53654 Eigenvalues --- 0.56033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.14511566D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13574 0.01728 -0.32961 0.17659 Iteration 1 RMS(Cart)= 0.00222054 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R2 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R8 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90970 R9 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A7 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A8 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A9 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A10 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A11 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A12 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A13 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A14 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A15 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A16 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A17 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A18 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A19 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A20 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A21 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A22 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A23 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A24 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 D1 0.23637 0.00007 0.00316 0.00064 0.00381 0.24018 D2 -2.92473 0.00004 0.00233 0.00085 0.00318 -2.92155 D3 -2.92473 0.00004 0.00233 0.00085 0.00318 -2.92155 D4 0.19736 0.00001 0.00150 0.00106 0.00256 0.19991 D5 0.03554 -0.00003 -0.00169 -0.00006 -0.00175 0.03379 D6 3.10538 -0.00003 -0.00021 0.00000 -0.00022 3.10516 D7 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D8 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D9 0.03554 -0.00003 -0.00169 -0.00006 -0.00175 0.03379 D10 3.10538 -0.00003 -0.00021 0.00000 -0.00022 3.10516 D11 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D12 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D13 -0.52220 -0.00001 -0.00088 -0.00099 -0.00187 -0.52408 D14 1.58850 0.00001 -0.00158 -0.00039 -0.00196 1.58654 D15 -2.67152 -0.00002 -0.00141 -0.00036 -0.00179 -2.67331 D16 2.68972 -0.00002 -0.00240 -0.00106 -0.00347 2.68626 D17 -1.48276 0.00000 -0.00311 -0.00046 -0.00356 -1.48632 D18 0.54041 -0.00003 -0.00294 -0.00043 -0.00338 0.53703 D19 0.73166 0.00005 0.00228 0.00137 0.00366 0.73532 D20 2.89062 0.00001 0.00233 0.00072 0.00307 2.89369 D21 -1.36763 0.00003 0.00262 0.00091 0.00353 -1.36410 D22 -1.36763 0.00003 0.00262 0.00091 0.00353 -1.36410 D23 0.79133 -0.00001 0.00268 0.00026 0.00293 0.79426 D24 2.81626 0.00001 0.00296 0.00044 0.00340 2.81966 D25 2.89062 0.00001 0.00233 0.00072 0.00307 2.89369 D26 -1.23361 -0.00003 0.00239 0.00007 0.00247 -1.23113 D27 0.79133 -0.00001 0.00268 0.00026 0.00293 0.79426 D28 -0.52220 -0.00001 -0.00088 -0.00099 -0.00187 -0.52408 D29 2.68972 -0.00002 -0.00240 -0.00106 -0.00347 2.68625 D30 -2.67152 -0.00002 -0.00141 -0.00036 -0.00178 -2.67331 D31 0.54040 -0.00003 -0.00294 -0.00043 -0.00338 0.53703 D32 1.58850 0.00001 -0.00158 -0.00039 -0.00196 1.58654 D33 -1.48276 0.00000 -0.00311 -0.00046 -0.00356 -1.48632 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006417 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-1.685711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252182 0.723950 -0.118256 2 6 0 1.252185 -0.723943 0.118257 3 6 0 0.105639 -1.423485 0.092336 4 6 0 -1.203470 -0.736281 -0.224950 5 6 0 -1.203474 0.736275 0.224948 6 6 0 0.105631 1.423486 -0.092336 7 1 0 2.202878 1.221688 -0.296170 8 1 0 2.202884 -1.221676 0.296172 9 1 0 0.107815 -2.502092 0.234054 10 1 0 -1.370182 -0.789194 -1.314703 11 1 0 -2.044962 1.267684 -0.234983 12 1 0 0.107802 2.502093 -0.234055 13 1 0 -2.044955 -1.267695 0.234980 14 1 0 -1.370188 0.789187 1.314701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467084 0.000000 3 C 2.443438 1.343354 0.000000 4 C 2.859000 2.479554 1.512179 0.000000 5 C 2.479553 2.859000 2.529016 1.539749 0.000000 6 C 1.343354 2.443438 2.852954 2.529016 1.512179 7 H 1.087759 2.204778 3.397983 3.929621 3.480003 8 H 2.204778 1.087759 2.116770 3.480003 3.929621 9 H 3.441082 2.117736 1.087880 2.246830 3.493792 10 H 3.255439 2.989054 2.135446 1.103700 2.173792 11 H 3.343715 3.868144 3.460435 2.173496 1.096373 12 H 2.117736 3.441082 3.939124 3.493792 2.246830 13 H 3.868144 3.343715 2.160943 1.096373 2.173496 14 H 2.989054 3.255439 2.927141 2.173792 1.103700 6 7 8 9 10 6 C 0.000000 7 H 2.116770 0.000000 8 H 3.397983 2.514139 0.000000 9 H 3.939124 4.305457 2.456143 0.000000 10 H 2.927141 4.224668 3.943192 2.741741 0.000000 11 H 2.160943 4.248530 4.952094 4.366424 2.419064 12 H 1.087880 2.456143 4.305457 5.026032 3.766273 13 H 3.460435 4.952094 4.248530 2.481564 1.756644 14 H 2.135446 3.943192 4.224667 3.766272 3.066766 11 12 13 14 11 H 0.000000 12 H 2.481564 0.000000 13 H 2.578568 4.366424 0.000000 14 H 1.756644 2.741741 2.419064 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 -1.260292 0.726137 0.103959 2 6 0 -1.260291 -0.726138 -0.103960 3 6 0 -0.113742 -1.425029 -0.064252 4 6 0 1.195364 -0.731699 0.239422 5 6 0 1.195364 0.731700 -0.239422 6 6 0 -0.113744 1.425029 0.064252 7 1 0 -2.210990 1.227283 0.272026 8 1 0 -2.210988 -1.227285 -0.272026 9 1 0 -0.115915 -2.506221 -0.184677 10 1 0 1.362078 -0.763115 1.330006 11 1 0 2.036850 1.272077 0.209941 12 1 0 -0.115918 2.506221 0.184677 13 1 0 2.036851 -1.272075 -0.209941 14 1 0 1.362077 0.763117 -1.330006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548320 5.0408663 2.6736370 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 218.5575832740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418911809 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 -0.000029996 0.000091511 -0.000009588 2 6 -0.000029998 -0.000091512 0.000009588 3 6 0.000053391 -0.000003566 0.000023466 4 6 -0.000044755 0.000043607 -0.000053062 5 6 -0.000044757 -0.000043607 0.000053063 6 6 0.000053392 0.000003560 -0.000023467 7 1 0.000004108 -0.000007434 -0.000001987 8 1 0.000004109 0.000007435 0.000001985 9 1 -0.000000043 -0.000007393 -0.000005661 10 1 0.000010181 0.000001122 0.000033631 11 1 0.000007115 0.000006417 0.000005704 12 1 -0.000000044 0.000007395 0.000005665 13 1 0.000007116 -0.000006418 -0.000005706 14 1 0.000010181 -0.000001116 -0.000033631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091512 RMS 0.000031640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070198 RMS 0.000013915 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= -1.68D-06 DEPred=-1.69D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.3339D+00 4.7455D-02 Trust test= 9.96D-01 RLast= 1.58D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01974 Eigenvalues --- 0.02229 0.02345 0.03814 0.04223 0.05462 Eigenvalues --- 0.05996 0.09005 0.09324 0.09583 0.12024 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20944 0.21999 0.28068 0.30970 0.31656 Eigenvalues --- 0.32383 0.32891 0.32983 0.33237 0.35138 Eigenvalues --- 0.35139 0.35175 0.35214 0.38124 0.53650 Eigenvalues --- 0.55702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62394656D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25614 -0.28775 0.01579 0.05175 -0.03594 Iteration 1 RMS(Cart)= 0.00075503 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90970 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R13 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R14 2.05580 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 -0.00004 -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 -0.00004 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24018 0.00000 0.00066 -0.00005 0.00061 0.24079 D2 -2.92155 0.00000 0.00063 0.00000 0.00064 -2.92091 D3 -2.92155 0.00000 0.00063 0.00000 0.00064 -2.92091 D4 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D6 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00014 -0.01601 D9 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D10 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00014 -0.01601 D13 -0.52408 0.00000 -0.00094 -0.00007 -0.00102 -0.52509 D14 1.58654 0.00000 -0.00098 -0.00020 -0.00118 1.58536 D15 -2.67331 -0.00001 -0.00081 -0.00023 -0.00103 -2.67433 D16 2.68626 0.00000 -0.00101 0.00007 -0.00093 2.68532 D17 -1.48632 0.00000 -0.00104 -0.00005 -0.00110 -1.48741 D18 0.53703 0.00000 -0.00087 -0.00008 -0.00095 0.53608 D19 0.73532 0.00001 0.00140 0.00011 0.00150 0.73682 D20 2.89369 0.00000 0.00127 0.00016 0.00143 2.89512 D21 -1.36410 0.00001 0.00144 0.00019 0.00163 -1.36247 D22 -1.36410 0.00001 0.00144 0.00019 0.00163 -1.36247 D23 0.79426 0.00000 0.00132 0.00025 0.00156 0.79582 D24 2.81966 0.00000 0.00149 0.00027 0.00176 2.82142 D25 2.89369 0.00000 0.00127 0.00016 0.00143 2.89512 D26 -1.23113 0.00000 0.00114 0.00022 0.00136 -1.22977 D27 0.79426 0.00000 0.00132 0.00025 0.00156 0.79582 D28 -0.52408 0.00000 -0.00094 -0.00007 -0.00102 -0.52509 D29 2.68625 0.00000 -0.00101 0.00007 -0.00093 2.68532 D30 -2.67331 -0.00001 -0.00081 -0.00023 -0.00103 -2.67433 D31 0.53703 0.00000 -0.00087 -0.00008 -0.00095 0.53608 D32 1.58654 0.00000 -0.00098 -0.00019 -0.00118 1.58536 D33 -1.48632 0.00000 -0.00104 -0.00005 -0.00110 -1.48741 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002527 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-4.910842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252033 0.723953 -0.118602 2 6 0 1.252037 -0.723946 0.118603 3 6 0 0.105508 -1.423482 0.092651 4 6 0 -1.203424 -0.736113 -0.225357 5 6 0 -1.203428 0.736107 0.225355 6 6 0 0.105500 1.423483 -0.092651 7 1 0 2.202732 1.221495 -0.297055 8 1 0 2.202739 -1.221483 0.297057 9 1 0 0.107545 -2.502047 0.234750 10 1 0 -1.369224 -0.788340 -1.315230 11 1 0 -2.045271 1.267752 -0.233645 12 1 0 0.107532 2.502048 -0.234750 13 1 0 -2.045265 -1.267763 0.233643 14 1 0 -1.369230 0.788333 1.315228 --------------------------------------------------------------------- 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 1.512253 0.000000 5 C 2.479465 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512253 7 H 1.087760 2.204843 3.397959 3.929284 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929284 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.254219 2.988484 2.135502 1.103649 2.173668 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493477 2.246967 13 H 3.868227 3.343826 2.161007 1.096371 2.173534 14 H 2.988484 3.254219 2.926034 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926034 4.223150 3.942841 2.742276 0.000000 11 H 2.161007 4.248729 4.952123 4.366395 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 3.764957 13 H 3.460500 4.952123 4.248729 2.481542 1.756668 14 H 2.135502 3.942841 4.223149 3.764957 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578216 4.366395 0.000000 14 H 1.756668 2.742276 2.419583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104180 2 6 0 -1.260196 -0.726165 -0.104180 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 1.195265 -0.731482 0.239953 5 6 0 1.195265 0.731482 -0.239953 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210897 1.227155 0.272702 8 1 0 -2.210896 -1.227156 -0.272702 9 1 0 -0.115699 -2.506222 -0.184939 10 1 0 1.361066 -0.762021 1.330649 11 1 0 2.037107 1.272154 0.208382 12 1 0 -0.115700 2.506222 0.184939 13 1 0 2.037107 -1.272154 -0.208382 14 1 0 1.361066 0.762022 -1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 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 218.5609080799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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=0.25D-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 -0.000007639 0.000016247 -0.000001086 2 6 -0.000007639 -0.000016247 0.000001084 3 6 0.000016446 -0.000000114 -0.000000897 4 6 -0.000018213 0.000010420 -0.000007081 5 6 -0.000018212 -0.000010421 0.000007083 6 6 0.000016446 0.000000112 0.000000895 7 1 0.000001275 -0.000001961 0.000001841 8 1 0.000001276 0.000001961 -0.000001840 9 1 0.000001308 0.000000282 -0.000003136 10 1 0.000001365 -0.000001971 0.000004146 11 1 0.000005458 -0.000000652 0.000000995 12 1 0.000001308 -0.000000281 0.000003138 13 1 0.000005458 0.000000651 -0.000000996 14 1 0.000001364 0.000001973 -0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018213 RMS 0.000007432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012306 RMS 0.000003187 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= -6.33D-08 DEPred=-4.91D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.05D-03 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01962 Eigenvalues --- 0.02260 0.02345 0.03815 0.04200 0.05462 Eigenvalues --- 0.06011 0.08890 0.09322 0.09410 0.12022 Eigenvalues --- 0.12095 0.15937 0.15958 0.15998 0.20503 Eigenvalues --- 0.20981 0.21999 0.28051 0.30970 0.31335 Eigenvalues --- 0.32316 0.32383 0.32891 0.33390 0.35017 Eigenvalues --- 0.35139 0.35159 0.35175 0.35427 0.53649 Eigenvalues --- 0.54542 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: 1.07268 -0.08490 0.00853 -0.00346 0.00714 Iteration 1 RMS(Cart)= 0.00020894 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 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 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00016 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D13 -0.52509 0.00000 0.00025 0.00002 0.00026 -0.52483 D14 1.58536 0.00000 0.00032 0.00002 0.00034 1.58570 D15 -2.67433 0.00000 0.00025 0.00002 0.00027 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68558 D17 -1.48741 0.00000 0.00036 -0.00002 0.00034 -1.48707 D18 0.53608 0.00000 0.00029 -0.00002 0.00027 0.53635 D19 0.73682 0.00000 -0.00037 -0.00002 -0.00039 0.73643 D20 2.89512 0.00000 -0.00039 -0.00004 -0.00042 2.89469 D21 -1.36247 0.00000 -0.00043 0.00000 -0.00042 -1.36290 D22 -1.36247 0.00000 -0.00043 0.00000 -0.00042 -1.36290 D23 0.79582 0.00000 -0.00045 -0.00001 -0.00046 0.79537 D24 2.82142 0.00000 -0.00049 0.00003 -0.00046 2.82096 D25 2.89512 0.00000 -0.00039 -0.00004 -0.00042 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 D27 0.79582 0.00000 -0.00045 -0.00001 -0.00046 0.79537 D28 -0.52509 0.00000 0.00025 0.00002 0.00026 -0.52483 D29 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68558 D30 -2.67433 0.00000 0.00025 0.00002 0.00027 -2.67406 D31 0.53608 0.00000 0.00029 -0.00002 0.00027 0.53635 D32 1.58536 0.00000 0.00032 0.00002 0.00034 1.58570 D33 -1.48741 0.00000 0.00036 -0.00002 0.00034 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.679675D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -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) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8644 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8644 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -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) 13.7961 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3558 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3558 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8345 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2281 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8575 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2224 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.715 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2168 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8779 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0638 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0638 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5973 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6556 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8779 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4609 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5973 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0855 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8575 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2281 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.715 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8345 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252033 0.723953 -0.118602 2 6 0 1.252037 -0.723946 0.118603 3 6 0 0.105508 -1.423482 0.092651 4 6 0 -1.203424 -0.736113 -0.225357 5 6 0 -1.203428 0.736107 0.225355 6 6 0 0.105500 1.423483 -0.092651 7 1 0 2.202732 1.221495 -0.297055 8 1 0 2.202739 -1.221483 0.297057 9 1 0 0.107545 -2.502047 0.234750 10 1 0 -1.369224 -0.788340 -1.315230 11 1 0 -2.045271 1.267752 -0.233645 12 1 0 0.107532 2.502048 -0.234750 13 1 0 -2.045265 -1.267763 0.233643 14 1 0 -1.369230 0.788333 1.315228 --------------------------------------------------------------------- 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 1.512253 0.000000 5 C 2.479465 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512253 7 H 1.087760 2.204843 3.397959 3.929284 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929284 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.254219 2.988484 2.135502 1.103649 2.173668 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493477 2.246967 13 H 3.868227 3.343826 2.161007 1.096371 2.173534 14 H 2.988484 3.254219 2.926034 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926034 4.223150 3.942841 2.742276 0.000000 11 H 2.161007 4.248729 4.952123 4.366395 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 3.764957 13 H 3.460500 4.952123 4.248729 2.481542 1.756668 14 H 2.135502 3.942841 4.223149 3.764957 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578216 4.366395 0.000000 14 H 1.756668 2.742276 2.419583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104180 2 6 0 -1.260196 -0.726165 -0.104180 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 1.195265 -0.731482 0.239953 5 6 0 1.195265 0.731482 -0.239953 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210897 1.227155 0.272702 8 1 0 -2.210896 -1.227156 -0.272702 9 1 0 -0.115699 -2.506222 -0.184939 10 1 0 1.361066 -0.762021 1.330649 11 1 0 2.037107 1.272154 0.208382 12 1 0 -0.115700 2.506222 0.184939 13 1 0 2.037107 -1.272154 -0.208382 14 1 0 1.361066 0.762022 -1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 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 0.11373 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11375 -0.10150 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69236 -0.69410 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69228 0.69419 -0.11409 77 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 0.03505 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-0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 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73 4XY -0.09433 0.18077 0.34376 0.14869 -0.35469 74 4XZ -0.10000 0.11252 0.20293 0.08920 -0.04021 75 4YZ 0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S 0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S 0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX 0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY 0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ 0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S -2.47001 1.09084 -0.24735 -0.62010 -1.60217 82 3PX 0.07867 -0.46491 1.06728 1.32641 -0.20357 83 3PY 0.93129 -0.43688 0.04527 -0.01370 0.79286 84 3PZ 0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY -0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ 0.36963 -0.37157 0.02402 0.08759 0.19476 88 4XY -0.02914 0.36438 -0.71637 -0.67277 0.03182 89 4XZ 0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ -0.12062 -0.02324 -0.00454 0.10218 0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S 0.27401 -0.03584 0.10992 -0.01450 0.08908 93 8 H 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 98 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 99 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 100 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 104 2S 0.00093 0.00165 0.00053 0.00000 0.00001 105 14 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 106 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 99 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 106 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 105 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.15729 97 10 H 1S 0.00020 0.21337 98 2S 0.00213 0.11382 0.16548 99 11 H 1S 0.00000 -0.00002 -0.00118 0.21525 100 2S -0.00014 -0.00090 -0.00487 0.11367 0.15703 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067 102 2S 0.00001 0.00000 0.00003 -0.00064 -0.00284 103 13 H 1S -0.00064 -0.00046 -0.00766 0.00000 -0.00005 104 2S -0.00284 -0.00741 -0.02222 -0.00005 0.00002 105 14 H 1S 0.00000 0.00000 0.00047 -0.00046 -0.00741 106 2S 0.00003 0.00047 0.00576 -0.00766 -0.02222 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S 0.00000 0.00000 0.21525 104 2S 0.00000 -0.00014 0.11367 0.15703 105 14 H 1S 0.00000 0.00020 -0.00002 -0.00090 0.21337 106 2S 0.00021 0.00213 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435980 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435980 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359875 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359875 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359875 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002542 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002542 0.606489 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002542 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359875 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002542 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8891 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609080799D+02 E-N=-9.769112592853D+02 KE= 2.310703017122D+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 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270645 30 V 0.173890 1.208533 31 V 0.194521 1.184217 32 V 0.212149 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467271 36 V 0.342131 1.413705 37 V 0.408896 1.816896 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225637 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561521 48 V 0.648332 1.998514 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851675 2.756100 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086371 2.133933 66 V 1.166673 2.259556 67 V 1.250754 2.325892 68 V 1.345362 2.443752 69 V 1.385946 2.442057 70 V 1.410979 2.481267 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734067 74 V 1.598497 2.740593 75 V 1.703701 2.741710 76 V 1.727590 3.076559 77 V 1.852887 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181699 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402464 83 V 2.036411 3.319203 84 V 2.054974 3.426340 85 V 2.181406 3.483693 86 V 2.187770 3.600058 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649375 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443223 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703017122D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H8|WCC14|06-Feb- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,1.2520333913,0.7239 527554,-0.1186023393|C,1.2520371037,-0.7239457988,0.1186033197|C,0.105 5078515,-1.4234822519,0.0926509842|C,-1.2034237384,-0.7361128759,-0.22 53570544|C,-1.2034278882,0.73610678,0.2253553105|C,0.105500393,1.42348 31171,-0.0926513025|H,2.2027323948,1.221495072,-0.2970548253|H,2.20273 85504,-1.22148308,0.2970568285|H,0.1075452163,-2.5020473188,0.23474972 56|H,-1.3692240855,-0.788340287,-1.3152300381|H,-2.0452711002,1.267752 4417,-0.2336451438|H,0.1075321737,2.5020481831,-0.2347501218|H,-2.0452 646073,-1.267762996,0.2336425347|H,-1.3692296552,0.7883332592,1.315228 122||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.542e-00 9|RMSF=7.432e-006|Dipole=-0.1485163,-0.0000004,0.|Quadrupole=1.1522419 ,0.8935498,-2.0457917,0.0000009,0.0000027,-0.3570275|PG=C01 [X(C6H8)]| |@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:28:53 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2520333913,0.7239527554,-0.1186023393 C,0,1.2520371037,-0.7239457988,0.1186033197 C,0,0.1055078515,-1.4234822519,0.0926509842 C,0,-1.2034237384,-0.7361128759,-0.2253570544 C,0,-1.2034278882,0.73610678,0.2253553105 C,0,0.105500393,1.4234831171,-0.0926513025 H,0,2.2027323948,1.221495072,-0.2970548253 H,0,2.2027385504,-1.22148308,0.2970568285 H,0,0.1075452163,-2.5020473188,0.2347497256 H,0,-1.3692240855,-0.788340287,-1.3152300381 H,0,-2.0452711002,1.2677524417,-0.2336451438 H,0,0.1075321737,2.5020481831,-0.2347501218 H,0,-2.0452646073,-1.267762996,0.2336425347 H,0,-1.3692296552,0.7883332592,1.315228122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.405 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) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8644 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8644 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.405 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) 13.7961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3558 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3558 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.906 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.906 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0855 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8345 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -153.2281 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8575 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2224 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 30.715 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2168 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8779 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -78.0638 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0638 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5973 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 161.6556 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 165.8779 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -70.4609 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 45.5973 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0855 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8575 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2281 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.715 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 90.8345 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -85.2224 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 1.252033 0.723953 -0.118602 2 6 0 1.252037 -0.723946 0.118603 3 6 0 0.105508 -1.423482 0.092651 4 6 0 -1.203424 -0.736113 -0.225357 5 6 0 -1.203428 0.736107 0.225355 6 6 0 0.105500 1.423483 -0.092651 7 1 0 2.202732 1.221495 -0.297055 8 1 0 2.202739 -1.221483 0.297057 9 1 0 0.107545 -2.502047 0.234750 10 1 0 -1.369224 -0.788340 -1.315230 11 1 0 -2.045271 1.267752 -0.233645 12 1 0 0.107532 2.502048 -0.234750 13 1 0 -2.045265 -1.267763 0.233643 14 1 0 -1.369230 0.788333 1.315228 --------------------------------------------------------------------- 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 1.512253 0.000000 5 C 2.479465 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512253 7 H 1.087760 2.204843 3.397959 3.929284 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929284 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.254219 2.988484 2.135502 1.103649 2.173668 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441190 3.939160 3.493477 2.246967 13 H 3.868227 3.343826 2.161007 1.096371 2.173534 14 H 2.988484 3.254219 2.926034 2.173667 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 2.926034 4.223150 3.942841 2.742276 0.000000 11 H 2.161007 4.248729 4.952123 4.366395 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 3.764957 13 H 3.460500 4.952123 4.248729 2.481542 1.756668 14 H 2.135502 3.942841 4.223149 3.764957 3.066791 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 2.578216 4.366395 0.000000 14 H 1.756668 2.742276 2.419583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104180 2 6 0 -1.260196 -0.726165 -0.104180 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 1.195265 -0.731482 0.239953 5 6 0 1.195265 0.731482 -0.239953 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -2.210897 1.227155 0.272702 8 1 0 -2.210896 -1.227156 -0.272702 9 1 0 -0.115699 -2.506222 -0.184939 10 1 0 1.361066 -0.762021 1.330649 11 1 0 2.037107 1.272154 0.208382 12 1 0 -0.115700 2.506222 0.184939 13 1 0 2.037107 -1.272154 -0.208382 14 1 0 1.361066 0.762022 -1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425767099 1.372252652239 0.196872241668 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 -2.381425767099 1.372252652239 0.196872241668 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 -2.381425767099 1.372252652239 0.196872241668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425767099 1.372252652239 0.196872241668 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381425317858 -1.372253412667 -0.196872272553 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 -2.381425317858 -1.372253412667 -0.196872272553 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 -2.381425317858 -1.372253412667 -0.196872272553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381425317858 -1.372253412667 -0.196872272553 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214795275591 -2.692942705340 -0.121547782842 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 -0.214795275591 -2.692942705340 -0.121547782842 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 -0.214795275591 -2.692942705340 -0.121547782842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214795275591 -2.692942705340 -0.121547782842 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258723625278 -1.382300230403 0.453444558601 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 2.258723625278 -1.382300230403 0.453444558601 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 2.258723625278 -1.382300230403 0.453444558601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258723625278 -1.382300230403 0.453444558601 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258723159472 1.382300957846 -0.453444565920 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 2.258723159472 1.382300957846 -0.453444565920 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 2.258723159472 1.382300957846 -0.453444565920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258723159472 1.382300957846 -0.453444565920 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214796150248 2.692942646720 0.121547813219 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 -0.214796150248 2.692942646720 0.121547813219 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 -0.214796150248 2.692942646720 0.121547813219 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214796150248 2.692942646720 0.121547813219 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.177988982968 2.318987630559 0.515332378130 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 -4.177988982968 2.318987630559 0.515332378130 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177988221931 -2.318989000225 -0.515332357184 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 -4.177988221931 -2.318989000225 -0.515332357184 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.218639740802 -4.736073025644 -0.349483545557 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 -0.218639740802 -4.736073025644 -0.349483545557 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.572042282930 -1.440011492396 2.514561423907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.572042282930 -1.440011492396 2.514561423907 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.849573921910 2.404023320380 0.393785669389 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 3.849573921910 2.404023320380 0.393785669389 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.218641255684 4.736072946557 0.349483727690 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 -0.218641255684 4.736072946557 0.349483727690 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849574670132 -2.404022053964 -0.393785799300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849574670132 -2.404022053964 -0.393785799300 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.572041682694 1.440012224360 -2.514561450109 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 2.572041682694 1.440012224360 -2.514561450109 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 218.5609080799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\cyclohexadiene (B3LYP opt to min).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=17066812. 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=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 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 0.11373 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11375 -0.10150 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69237 -0.69410 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 47 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 48 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 49 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 50 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 51 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 52 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 53 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 54 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 55 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 56 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 57 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 58 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 59 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 60 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 61 5 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 62 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 63 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 64 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 65 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 66 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 67 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 68 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 69 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 70 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 71 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 72 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 73 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 74 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 75 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 76 6 C 1S 0.02271 0.02480 0.69227 0.69420 -0.11409 77 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 78 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 79 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 80 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 81 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 82 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 83 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 84 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 85 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 86 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 87 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 88 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 89 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 90 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 91 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 92 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 93 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 94 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 95 9 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 96 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 97 10 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 98 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 99 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 100 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 101 12 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 102 2S 0.00037 0.00020 0.00095 0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 -0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 -0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 -0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 -0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 -0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S -0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S -0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 -0.03693 0.02490 -0.04252 0.01910 49 2PY 0.00000 0.01987 0.04045 -0.06396 -0.09801 50 2PZ 0.00001 -0.01382 -0.01052 -0.00032 0.04015 51 3S 0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 -0.00843 0.01144 -0.00690 0.00975 53 3PY 0.00038 0.00474 0.00567 -0.01380 -0.03514 54 3PZ -0.00051 0.00131 -0.00140 0.00217 0.01682 55 4XX -0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ -0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ -0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S 0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S 0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 -0.03693 0.02490 0.04252 -0.01910 64 2PY 0.00000 -0.01987 -0.04045 -0.06396 -0.09801 65 2PZ 0.00001 0.01382 0.01052 -0.00032 0.04015 66 3S -0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 -0.00843 0.01144 0.00690 -0.00975 68 3PY 0.00038 -0.00474 -0.00567 -0.01380 -0.03514 69 3PZ -0.00051 -0.00131 0.00140 0.00217 0.01682 70 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ 0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ 0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S -0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S -0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 -0.01119 0.10978 0.02206 -0.16967 79 2PY 0.00014 -0.05461 0.01063 0.02039 -0.00572 80 2PZ -0.00001 -0.00629 -0.01062 0.00578 0.03167 81 3S 0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 0.00119 0.01982 -0.00003 -0.04194 83 3PY -0.00296 -0.00356 0.00227 -0.00034 -0.00748 84 3PZ -0.00020 -0.00043 -0.00185 0.00085 0.00809 85 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY -0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ 0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ -0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S -0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S 0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S -0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S -0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S -0.00009 0.04333 0.06717 0.03748 0.09614 98 2S 0.00010 0.00153 0.01503 0.00566 0.03500 99 11 H 1S 0.00007 0.04002 0.07234 -0.03993 -0.09785 100 2S 0.00016 0.00579 0.01531 -0.00892 -0.03809 101 12 H 1S 0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S 0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S -0.00007 0.04002 0.07234 0.03993 0.09785 104 2S -0.00016 0.00579 0.01531 0.00892 0.03809 105 14 H 1S 0.00009 0.04333 0.06717 -0.03748 -0.09614 106 2S -0.00010 0.00153 0.01503 -0.00566 -0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08085 -0.10985 -0.15816 4 2PY 0.14376 -0.10993 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 -0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 -0.00018 -0.00044 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Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.01098 0.02571 -0.03708 0.01861 -0.09936 2 2S -0.05735 0.14973 -0.06719 0.05954 -0.39068 3 2PX 0.04652 -0.00077 -0.02276 -0.13653 0.08218 4 2PY 0.02971 -0.03697 -0.18844 -0.13348 -0.16789 5 2PZ 0.01903 0.01658 -0.07645 -0.03240 -0.02678 6 3S 0.86089 -0.91923 1.08873 -0.96921 4.55880 7 3PX 0.39876 -0.51209 0.42810 -0.57027 1.70276 8 3PY 0.17486 -0.06073 -0.50705 -0.02119 -1.48743 9 3PZ -0.00395 0.09876 -0.11823 0.02054 -0.32041 10 4XX 0.18028 -0.25913 -0.22846 -0.25899 0.17450 11 4YY -0.03257 0.02818 0.39329 0.12039 0.50613 12 4ZZ -0.12681 0.26744 -0.20253 0.10635 -0.68187 13 4XY 0.02945 0.04226 0.23978 -0.04689 -0.28608 14 4XZ 0.08328 0.27899 -0.08177 -0.31732 -0.10630 15 4YZ -0.05041 0.19125 -0.00731 -0.50375 0.20992 16 2 C 1S -0.01098 0.02571 0.03708 0.01861 0.09936 17 2S -0.05735 0.14973 0.06719 0.05954 0.39068 18 2PX 0.04652 -0.00077 0.02276 -0.13653 -0.08218 19 2PY -0.02971 0.03697 -0.18844 0.13348 -0.16789 20 2PZ 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0.04947 -0.08300 0.07009 -0.11559 -0.08886 101 12 H 1S -0.01053 -0.30506 0.00104 -0.06847 0.13933 102 2S -0.17471 0.25778 -0.03700 0.25982 -0.25045 103 13 H 1S 0.48785 0.10003 0.13941 -0.00075 0.01883 104 2S 0.04947 -0.08300 -0.07009 -0.11559 0.08886 105 14 H 1S -0.40719 -0.08140 -0.17960 -0.02679 -0.00589 106 2S 0.02631 -0.00347 0.11058 0.09866 0.02328 96 97 98 99 100 V V V V V Eigenvalues -- 2.67932 2.69186 2.74447 2.94596 3.17490 1 1 C 1S -0.04302 0.02456 -0.02477 0.00566 -0.06885 2 2S -0.17457 -0.14720 0.12654 0.13323 0.12439 3 2PX 0.12399 -0.37527 0.23976 0.30254 0.09641 4 2PY 0.13870 -0.31755 0.01363 0.35998 -0.04083 5 2PZ -0.01317 -0.00275 -0.03286 0.01329 -0.02555 6 3S 2.09035 -0.94233 1.05510 -0.01378 2.08179 7 3PX 1.34355 -0.45167 0.44032 0.82547 0.83756 8 3PY -0.04521 -0.18408 0.47834 1.51782 -0.76031 9 3PZ -0.14127 0.05021 -0.03187 0.18300 -0.17172 10 4XX 0.43870 -0.12545 0.52426 0.62322 -0.35854 11 4YY -0.17996 -0.18101 -0.26213 -0.51648 0.48602 12 4ZZ -0.31662 0.24978 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0.35062 53 3PY 0.71772 -0.08264 0.28725 -0.69067 0.00569 54 3PZ -0.03618 -0.11133 0.15987 0.06733 0.17216 55 4XX -0.56401 0.12124 -0.18337 0.33502 0.04200 56 4YY 0.60425 -0.17987 0.07472 -0.32339 -0.06792 57 4ZZ -0.13352 0.13025 0.18106 -0.00177 0.12511 58 4XY -0.09433 -0.18077 -0.34376 0.14869 -0.35469 59 4XZ -0.10000 -0.11252 -0.20293 0.08920 -0.04021 60 4YZ -0.35711 -0.17955 -0.05322 0.18034 -0.00546 61 5 C 1S 0.02142 0.01296 0.04021 0.00247 -0.04093 62 2S -0.13741 -0.05118 -0.06130 -0.00528 -0.03379 63 2PX -0.10114 0.07693 0.18149 0.12325 -0.11875 64 2PY 0.24723 -0.08380 -0.09268 -0.14703 0.06040 65 2PZ -0.05278 -0.02015 -0.04129 0.00252 0.03274 66 3S 0.26341 -0.13124 -0.78769 -0.30382 1.33061 67 3PX -0.54945 0.08245 0.40511 0.48231 -0.35062 68 3PY 0.71772 0.08264 -0.28725 -0.69067 0.00569 69 3PZ -0.03618 0.11133 -0.15987 0.06733 0.17216 70 4XX 0.56401 0.12124 -0.18337 -0.33502 -0.04200 71 4YY -0.60425 -0.17987 0.07472 0.32339 0.06792 72 4ZZ 0.13352 0.13025 0.18106 0.00177 -0.12511 73 4XY -0.09433 0.18077 0.34376 0.14869 -0.35469 74 4XZ -0.10000 0.11252 0.20293 0.08920 -0.04021 75 4YZ 0.35711 -0.17955 -0.05322 -0.18034 0.00546 76 6 C 1S 0.05540 -0.04868 -0.01040 0.00075 0.04235 77 2S 0.03658 0.17422 -0.02885 -0.20469 -0.07118 78 2PX 0.14508 -0.26493 0.33604 0.40732 0.19730 79 2PY 0.19885 -0.19958 0.07904 0.19572 0.08635 80 2PZ 0.01228 -0.01304 -0.02647 -0.02101 -0.00513 81 3S -2.47001 1.09084 -0.24735 -0.62010 -1.60217 82 3PX 0.07867 -0.46491 1.06728 1.32641 -0.20357 83 3PY 0.93129 -0.43688 0.04527 -0.01370 0.79286 84 3PZ 0.17283 -0.04091 -0.09425 -0.26720 0.12217 85 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 86 4YY -0.20387 -0.40999 -0.35479 -0.05608 0.49057 87 4ZZ 0.36963 -0.37157 0.02402 0.08759 0.19476 88 4XY -0.02914 0.36438 -0.71637 -0.67277 0.03182 89 4XZ 0.01007 0.02198 -0.13996 -0.04594 0.16765 90 4YZ -0.12062 -0.02324 -0.00454 0.10218 0.02277 91 7 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 92 2S 0.27401 -0.03584 0.10992 -0.01450 0.08908 93 8 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 94 2S -0.27401 -0.03584 0.10992 0.01450 -0.08908 95 9 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 96 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 97 10 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 98 2S -0.02651 0.05399 -0.02063 -0.00312 0.02254 99 11 H 1S -0.10333 -0.08783 -0.07748 0.01833 0.04307 100 2S -0.03958 0.02027 -0.02455 -0.00970 -0.14329 101 12 H 1S 0.14757 0.19990 0.17535 0.03479 -0.22476 102 2S -0.24601 -0.02001 -0.08335 0.02742 -0.03529 103 13 H 1S 0.10333 -0.08783 -0.07748 -0.01833 -0.04307 104 2S 0.03958 0.02027 -0.02455 0.00970 0.14329 105 14 H 1S -0.06626 -0.01483 -0.01268 0.03113 -0.01736 106 2S 0.02651 0.05399 -0.02063 0.00312 -0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84343 -0.90976 -0.92898 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77978 1.70170 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99223 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67231 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84343 0.90976 -0.92898 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 22 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 23 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 -0.03647 -0.05839 25 4XX -1.12496 -0.42554 0.75036 0.44641 1.00282 26 4YY -0.99223 -0.60424 0.59779 0.35784 1.16254 27 4ZZ -1.08017 -0.55318 0.67231 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX -0.09429 -0.00880 0.16063 0.03694 0.17079 34 2PY 0.06784 -0.04938 -0.06607 -0.14314 -0.07328 35 2PZ 0.00089 -0.01148 0.00393 -0.01663 0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 0.47888 37 3PX 0.00211 -0.00410 -0.24112 0.06700 -0.25750 38 3PY -0.02901 0.03267 0.14487 0.44801 0.17134 39 3PZ 0.01189 0.00615 0.02046 0.08175 -0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55076 -1.00191 -0.15761 43 4XY -0.04327 0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56276 0.45019 1.48976 -1.14852 1.36345 48 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 49 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 50 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 51 3S 0.30116 0.59237 1.05837 -1.36809 1.65952 52 3PX 0.09425 0.02886 0.00747 0.27253 0.00209 53 3PY -0.08626 0.16051 -0.09274 0.05034 0.12195 54 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 55 4XX -0.31971 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 -0.38354 -1.05723 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 64 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 65 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 66 3S 0.30116 -0.59237 1.05837 -1.36809 -1.65952 67 3PX 0.09425 -0.02886 0.00747 0.27253 -0.00209 68 3PY 0.08626 0.16051 0.09274 -0.05034 0.12195 69 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 70 4XX -0.31971 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05723 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 79 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 80 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 83 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 84 3PZ -0.01189 0.00615 -0.02046 -0.08175 -0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55076 -1.00191 0.15761 88 4XY 0.04327 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09179 -0.12081 -0.00691 97 10 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 98 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 99 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 100 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 103 13 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 104 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 105 14 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 106 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 106 V Eigenvalues -- 4.60242 1 1 C 1S 0.20181 2 2S -1.09517 3 2PX 0.15666 4 2PY -0.02337 5 2PZ -0.01228 6 3S -2.08013 7 3PX -0.55752 8 3PY 0.36124 9 3PZ 0.08319 10 4XX 0.86512 11 4YY 1.01231 12 4ZZ 0.71546 13 4XY 0.14876 14 4XZ 0.00524 15 4YZ 0.04613 16 2 C 1S -0.20181 17 2S 1.09517 18 2PX -0.15666 19 2PY -0.02337 20 2PZ -0.01228 21 3S 2.08013 22 3PX 0.55752 23 3PY 0.36124 24 3PZ 0.08319 25 4XX -0.86512 26 4YY -1.01231 27 4ZZ -0.71546 28 4XY 0.14876 29 4XZ 0.00524 30 4YZ -0.04613 31 3 C 1S 0.16089 32 2S -0.92108 33 2PX -0.09238 34 2PY 0.11559 35 2PZ 0.00896 36 3S -1.89206 37 3PX -0.06217 38 3PY -0.49221 39 3PZ -0.07187 40 4XX 0.91520 41 4YY 0.65584 42 4ZZ 0.57211 43 4XY -0.01871 44 4XZ 0.06603 45 4YZ -0.00214 46 4 C 1S -0.24732 47 2S 1.28129 48 2PX 0.05883 49 2PY -0.01889 50 2PZ 0.04634 51 3S 2.45932 52 3PX -0.23203 53 3PY 0.19084 54 3PZ -0.16297 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX -0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S -2.45932 67 3PX 0.23203 68 3PY 0.19084 69 3PZ -0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX 0.09238 79 2PY 0.11559 80 2PZ 0.00896 81 3S 1.89206 82 3PX 0.06217 83 3PY -0.49221 84 3PZ -0.07187 85 4XX -0.91520 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.03138 98 2S -0.22426 99 11 H 1S 0.00601 100 2S 0.30359 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S -0.00601 104 2S -0.30359 105 14 H 1S 0.03138 106 2S 0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX -0.00157 0.00759 0.42456 4 2PY -0.00385 0.00258 0.00644 0.40688 5 2PZ 0.00006 -0.00097 -0.01072 0.00625 0.33770 6 3S -0.15761 0.24441 -0.03499 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44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.52574 98 2S 0.32476 99 11 H 1S 0.53050 100 2S 0.32998 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435980 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435980 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359875 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 14 H -0.007369 0.003809 0.001472 -0.036899 0.359875 -0.041263 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359875 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002542 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002542 0.606489 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002542 13 14 1 C 0.000777 -0.007369 2 C 0.003142 0.003809 3 C -0.029602 0.001472 4 C 0.364904 -0.036899 5 C -0.032908 0.359875 6 C 0.003799 -0.041263 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004162 0.000035 10 H -0.037742 0.006698 11 H -0.000081 -0.037742 12 H -0.000140 0.002542 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8891 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609080799D+02 E-N=-9.769112579191D+02 KE= 2.310703013374D+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 1.404181 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017481 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264764 25 V 0.097600 0.948799 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270645 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212149 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641256 35 V 0.269876 1.467271 36 V 0.342131 1.413705 37 V 0.408896 1.816895 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953124 41 V 0.552171 1.763348 42 V 0.582335 1.938947 43 V 0.586189 2.105784 44 V 0.601589 2.225637 45 V 0.608771 2.045150 46 V 0.637386 2.140980 47 V 0.643076 2.561521 48 V 0.648332 1.998514 49 V 0.661960 2.269030 50 V 0.724546 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851675 2.756100 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654467 62 V 0.964984 2.506160 63 V 1.063318 2.192685 64 V 1.066504 2.232264 65 V 1.086371 2.133933 66 V 1.166673 2.259556 67 V 1.250754 2.325892 68 V 1.345362 2.443752 69 V 1.385946 2.442057 70 V 1.410979 2.481267 71 V 1.508578 2.637381 72 V 1.517437 2.712555 73 V 1.578982 2.734067 74 V 1.598497 2.740593 75 V 1.703701 2.741710 76 V 1.727590 3.076559 77 V 1.852887 3.098457 78 V 1.861001 3.120667 79 V 1.902086 3.181699 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402464 83 V 2.036411 3.319203 84 V 2.054974 3.426340 85 V 2.181406 3.483693 86 V 2.187770 3.600058 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383351 3.764996 91 V 2.389472 3.743274 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895592 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552067 98 V 2.744467 4.443223 99 V 2.945961 4.824677 100 V 3.174900 4.902444 101 V 4.099211 10.157295 102 V 4.160966 10.201534 103 V 4.172066 10.226326 104 V 4.373298 10.217893 105 V 4.386616 10.231130 106 V 4.602417 10.324148 Total kinetic energy from orbitals= 2.310703013374D+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 --- -12.5886 -7.8197 -4.9430 -0.0005 -0.0005 -0.0004 Low frequencies --- 189.1861 300.9954 480.9319 Diagonal vibrational polarizability: 0.9949565 1.1421400 3.9889827 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 -- 189.1861 300.9949 480.9319 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3745 572.5835 674.7481 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2536 781.6817 858.7732 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2276 971.2248 972.5734 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 14 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2774 1012.6111 1053.4388 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0502 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 14 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4664 1280.9256 1369.8365 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4017 1418.5322 1456.0626 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4712 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1593 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2962 2979.8685 2991.0255 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 14 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6370 3075.9611 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9962 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.52 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 14 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2060 3187.6905 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2537 23.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03727 358.00161 674.92264 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328046D-43 -43.484065 -100.125759 Total V=0 0.994797D+13 12.997735 29.928390 Vib (Bot) 0.110806D-55 -55.955437 -128.842155 Vib (Bot) 1 0.105821D+01 0.024574 0.056583 Vib (Bot) 2 0.631473D+00 -0.199645 -0.459700 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168080 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336018D+01 0.526362 1.211994 Vib (V=0) 1 0.167039D+01 0.222818 0.513058 Vib (V=0) 2 0.130546D+01 0.115762 0.266552 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 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007670 0.000016242 -0.000001080 2 6 -0.000007670 -0.000016242 0.000001079 3 6 0.000016474 -0.000000096 -0.000000897 4 6 -0.000018199 0.000010411 -0.000007079 5 6 -0.000018198 -0.000010412 0.000007082 6 6 0.000016474 0.000000094 0.000000894 7 1 0.000001276 -0.000001960 0.000001840 8 1 0.000001277 0.000001961 -0.000001839 9 1 0.000001305 0.000000282 -0.000003136 10 1 0.000001360 -0.000001970 0.000004144 11 1 0.000005453 -0.000000651 0.000000994 12 1 0.000001305 -0.000000281 0.000003137 13 1 0.000005453 0.000000650 -0.000000994 14 1 0.000001359 0.000001972 -0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018199 RMS 0.000007433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012299 RMS 0.000003187 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= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018410 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -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 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52509 0.00000 0.00000 0.00022 0.00022 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67433 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D18 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D19 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D22 -1.36247 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D23 0.79582 0.00000 0.00000 -0.00040 -0.00040 0.79542 D24 2.82142 0.00000 0.00000 -0.00039 -0.00039 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D27 0.79582 0.00000 0.00000 -0.00040 -0.00040 0.79542 D28 -0.52509 0.00000 0.00000 0.00022 0.00022 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67433 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.538135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -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) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8644 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8644 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.4323 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -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) 13.7961 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3558 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3558 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8345 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2281 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8575 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2224 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.715 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2168 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8779 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0638 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0638 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5973 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.6556 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8779 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.4609 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.5973 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0855 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8575 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2281 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.715 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8345 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C6H8|WCC14|06-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,1.2520333913,0.7239527554,-0.118602 3393|C,1.2520371037,-0.7239457988,0.1186033197|C,0.1055078515,-1.42348 22519,0.0926509842|C,-1.2034237384,-0.7361128759,-0.2253570544|C,-1.20 34278882,0.73610678,0.2253553105|C,0.105500393,1.4234831171,-0.0926513 025|H,2.2027323948,1.221495072,-0.2970548253|H,2.2027385504,-1.2214830 8,0.2970568285|H,0.1075452163,-2.5020473188,0.2347497256|H,-1.36922408 55,-0.788340287,-1.3152300381|H,-2.0452711002,1.2677524417,-0.23364514 38|H,0.1075321737,2.5020481831,-0.2347501218|H,-2.0452646073,-1.267762 996,0.2336425347|H,-1.3692296552,0.7883332592,1.315228122||Version=EM6 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.00263303,0.00099324,0.00111127,-0.00011485,-0.01513308,0.00080416,0.0 0017545,-0.00063748,-0.00063169,0.00002720,0.00116365,-0.03821567,0.01 187372,0.31086214||0.00000767,-0.00001624,0.00000108,0.00000767,0.0000 1624,-0.00000108,-0.00001647,0.00000010,0.00000090,0.00001820,-0.00001 041,0.00000708,0.00001820,0.00001041,-0.00000708,-0.00001647,-0.000000 09,-0.00000089,-0.00000128,0.00000196,-0.00000184,-0.00000128,-0.00000 196,0.00000184,-0.00000130,-0.00000028,0.00000314,-0.00000136,0.000001 97,-0.00000414,-0.00000545,0.00000065,-0.00000099,-0.00000131,0.000000 28,-0.00000314,-0.00000545,-0.00000065,0.00000099,-0.00000136,-0.00000 197,0.00000414|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:30:42 2018.