Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7080. 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 25-Jan-2018 ****************************************** %chk=H:\Transition_state\cyclohexadiene_2_freq_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11351 1.42481 0.06431 C 0.11351 -1.42481 -0.06431 C 1.25978 -0.72604 -0.10423 C 1.25978 0.72604 0.10423 H 0.11609 2.50529 0.18499 H 0.11609 -2.50529 -0.18499 H 2.2094 -1.22745 -0.27301 H 2.2094 1.22745 0.27301 C -1.19493 -0.73125 0.23977 H -2.03629 -1.27202 -0.20716 H -1.35937 -0.76243 1.32982 C -1.19493 0.73125 -0.23977 H -2.03629 1.27202 0.20716 H -1.35937 0.76243 -1.32982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3431 estimate D2E/DX2 ! ! R2 R(1,5) 1.0872 estimate D2E/DX2 ! ! R3 R(1,12) 1.5118 estimate D2E/DX2 ! ! R4 R(2,3) 1.3431 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(2,9) 1.5118 estimate D2E/DX2 ! ! R7 R(3,4) 1.467 estimate D2E/DX2 ! ! R8 R(3,7) 1.087 estimate D2E/DX2 ! ! R9 R(4,8) 1.087 estimate D2E/DX2 ! ! R10 R(9,10) 1.0955 estimate D2E/DX2 ! ! R11 R(9,11) 1.1028 estimate D2E/DX2 ! ! R12 R(9,12) 1.5391 estimate D2E/DX2 ! ! R13 R(12,13) 1.0955 estimate D2E/DX2 ! ! R14 R(12,14) 1.1028 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.7794 estimate D2E/DX2 ! ! A2 A(4,1,12) 120.396 estimate D2E/DX2 ! ! A3 A(5,1,12) 118.7057 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.7794 estimate D2E/DX2 ! ! A5 A(3,2,9) 120.396 estimate D2E/DX2 ! ! A6 A(6,2,9) 118.7057 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.7153 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.6782 estimate D2E/DX2 ! ! A9 A(4,3,7) 118.5964 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.7153 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.6782 estimate D2E/DX2 ! ! A12 A(3,4,8) 118.5964 estimate D2E/DX2 ! ! A13 A(2,9,10) 110.8672 estimate D2E/DX2 ! ! A14 A(2,9,11) 108.3546 estimate D2E/DX2 ! ! A15 A(2,9,12) 111.9167 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9492 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9954 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5617 estimate D2E/DX2 ! ! A19 A(1,12,9) 111.9167 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.8672 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.3546 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.9954 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5618 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9491 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -177.9044 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 0.9279 estimate D2E/DX2 ! ! D3 D(12,1,4,3) -1.919 estimate D2E/DX2 ! ! D4 D(12,1,4,8) 176.9133 estimate D2E/DX2 ! ! D5 D(4,1,12,9) 30.0719 estimate D2E/DX2 ! ! D6 D(4,1,12,13) 153.2902 estimate D2E/DX2 ! ! D7 D(4,1,12,14) -90.8411 estimate D2E/DX2 ! ! D8 D(5,1,12,9) -153.8604 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -30.6421 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 85.2266 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -177.9044 estimate D2E/DX2 ! ! D12 D(6,2,3,7) 0.9279 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -1.919 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 176.9133 estimate D2E/DX2 ! ! D15 D(3,2,9,10) 153.2901 estimate D2E/DX2 ! ! D16 D(3,2,9,11) -90.8411 estimate D2E/DX2 ! ! D17 D(3,2,9,12) 30.0719 estimate D2E/DX2 ! ! D18 D(6,2,9,10) -30.6422 estimate D2E/DX2 ! ! D19 D(6,2,9,11) 85.2266 estimate D2E/DX2 ! ! D20 D(6,2,9,12) -153.8604 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -13.8101 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 167.3337 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 167.3337 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -11.5224 estimate D2E/DX2 ! ! D25 D(2,9,12,1) -42.212 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -165.9215 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 77.9988 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -165.9215 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 70.3689 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -45.7108 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 77.9988 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -45.7107 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -161.7904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113508 1.424808 0.064311 2 6 0 0.113508 -1.424808 -0.064311 3 6 0 1.259784 -0.726044 -0.104234 4 6 0 1.259784 0.726044 0.104234 5 1 0 0.116090 2.505285 0.184986 6 1 0 0.116090 -2.505285 -0.184986 7 1 0 2.209395 -1.227445 -0.273008 8 1 0 2.209395 1.227445 0.273008 9 6 0 -1.194929 -0.731254 0.239774 10 1 0 -2.036290 -1.272015 -0.207160 11 1 0 -1.359368 -0.762426 1.329823 12 6 0 -1.194929 0.731254 -0.239774 13 1 0 -2.036290 1.272016 0.207160 14 1 0 -1.359368 0.762427 -1.329823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852517 0.000000 3 C 2.443056 1.343061 0.000000 4 C 1.343061 2.443056 1.466976 0.000000 5 H 1.087198 3.937993 3.439938 2.116661 0.000000 6 H 3.937993 1.087198 2.116661 3.439938 5.024210 7 H 3.397201 2.115478 1.087037 2.204584 4.304063 8 H 2.115478 3.397201 2.204584 1.087037 2.454088 9 C 2.528121 1.511784 2.478706 2.857920 3.492414 10 H 3.459506 2.159950 3.342571 3.866951 4.365148 11 H 2.924872 2.133477 2.986269 3.252317 3.763717 12 C 1.511784 2.528121 2.857920 2.478706 2.246414 13 H 2.159950 3.459507 3.866951 3.342571 2.480763 14 H 2.133476 2.924873 3.252318 2.986269 2.740288 6 7 8 9 10 6 H 0.000000 7 H 2.454088 0.000000 8 H 4.304063 2.514879 0.000000 9 C 2.246414 3.478300 3.927726 0.000000 10 H 2.480763 4.246430 4.950121 1.095473 0.000000 11 H 2.740288 3.939718 4.220487 1.102823 1.755056 12 C 3.492414 3.927726 3.478300 1.539122 2.173025 13 H 4.365148 4.950122 4.246430 2.173026 2.577548 14 H 3.763718 4.220488 3.939718 2.172961 2.420238 11 12 13 14 11 H 0.000000 12 C 2.172960 0.000000 13 H 2.420238 1.095473 0.000000 14 H 3.065761 1.102823 1.755056 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 0.113503 1.424808 0.064311 2 6 0 0.113512 -1.424808 -0.064311 3 6 0 1.259786 -0.726040 -0.104234 4 6 0 1.259781 0.726048 0.104234 5 1 0 0.116082 2.505285 0.184986 6 1 0 0.116098 -2.505285 -0.184986 7 1 0 2.209399 -1.227438 -0.273008 8 1 0 2.209391 1.227452 0.273008 9 6 0 -1.194927 -0.731258 0.239774 10 1 0 -2.036286 -1.272022 -0.207160 11 1 0 -1.359366 -0.762430 1.329823 12 6 0 -1.194932 0.731250 -0.239774 13 1 0 -2.036294 1.272009 0.207160 14 1 0 -1.359371 0.762423 -1.329823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569319 5.0452308 2.6755540 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214489845922 2.692497523781 0.121530177332 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 0.214489845922 2.692497523781 0.121530177332 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 0.214489845922 2.692497523781 0.121530177332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214489845922 2.692497523781 0.121530177332 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.214507362893 -2.692496300079 -0.121530177332 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 0.214507362893 -2.692496300079 -0.121530177332 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 0.214507362893 -2.692496300079 -0.121530177332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.214507362893 -2.692496300079 -0.121530177332 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.380650780185 -1.372016662254 -0.196973713735 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 2.380650780185 -1.372016662254 -0.196973713735 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 2.380650780185 -1.372016662254 -0.196973713735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.380650780185 -1.372016662254 -0.196973713735 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.380641854006 1.372031978581 0.196973713735 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 2.380641854006 1.372031978581 0.196973713735 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 2.380641854006 1.372031978581 0.196973713735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.380641854006 1.372031978581 0.196973713735 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.219362476960 4.734303162524 0.349572878418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.219362476960 4.734303162524 0.349572878418 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.219393277605 -4.734301907079 -0.349572878418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.219393277605 -4.734301907079 -0.349572878418 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.175158585131 -2.319521397618 -0.515910352087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 4.175158585131 -2.319521397618 -0.515910352087 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.175143494593 2.319548388717 0.515910352087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.175143494593 2.319548388717 0.515910352087 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258084492598 -1.381877224857 0.453107193787 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 C9 Shell 26 SP 3 bf 70 - 73 -2.258084492598 -1.381877224857 0.453107193787 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 C9 Shell 27 SP 1 bf 74 - 77 -2.258084492598 -1.381877224857 0.453107193787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258084492598 -1.381877224857 0.453107193787 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.848023037350 -2.403772590155 -0.391475665689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.848023037350 -2.403772590155 -0.391475665689 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.568828976543 -1.440784778699 2.513001275212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.568828976543 -1.440784778699 2.513001275212 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258093482830 1.381862362283 -0.453107193787 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 C12 Shell 34 SP 3 bf 89 - 92 -2.258093482830 1.381862362283 -0.453107193787 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 C12 Shell 35 SP 1 bf 93 - 96 -2.258093482830 1.381862362283 -0.453107193787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258093482830 1.381862362283 -0.453107193787 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.848038675849 2.403749273390 0.391475665689 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 -3.848038675849 2.403749273390 0.391475665689 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.568838350019 1.440769784195 -2.513001275212 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 -2.568838350019 1.440769784195 -2.513001275212 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 218.6355306757 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 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418907320 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18466 -10.18446 -10.18108 -10.18108 -10.17854 Alpha occ. eigenvalues -- -10.17822 -0.83049 -0.73494 -0.73449 -0.61280 Alpha occ. eigenvalues -- -0.58243 -0.50060 -0.48297 -0.43757 -0.41430 Alpha occ. eigenvalues -- -0.40966 -0.38598 -0.36485 -0.32813 -0.31329 Alpha occ. eigenvalues -- -0.29943 -0.20550 Alpha virt. eigenvalues -- -0.01697 0.08760 0.09781 0.14002 0.14143 Alpha virt. eigenvalues -- 0.15361 0.16882 0.17402 0.19481 0.21225 Alpha virt. eigenvalues -- 0.23479 0.25666 0.27008 0.34219 0.40898 Alpha virt. eigenvalues -- 0.48254 0.48776 0.53102 0.55225 0.58245 Alpha virt. eigenvalues -- 0.58639 0.60156 0.60881 0.63753 0.64333 Alpha virt. eigenvalues -- 0.64828 0.66215 0.72467 0.73464 0.76625 Alpha virt. eigenvalues -- 0.83428 0.85060 0.85216 0.86568 0.87716 Alpha virt. eigenvalues -- 0.90999 0.91324 0.94391 0.95339 0.96525 Alpha virt. eigenvalues -- 1.06338 1.06673 1.08672 1.16679 1.25136 Alpha virt. eigenvalues -- 1.34566 1.38631 1.41102 1.50868 1.51760 Alpha virt. eigenvalues -- 1.57832 1.59853 1.70373 1.72797 1.85354 Alpha virt. eigenvalues -- 1.86139 1.90268 1.93437 1.94421 2.00791 Alpha virt. eigenvalues -- 2.03734 2.05536 2.18196 2.18831 2.22694 Alpha virt. eigenvalues -- 2.23885 2.32842 2.38442 2.39067 2.52112 Alpha virt. eigenvalues -- 2.53112 2.56036 2.60975 2.67972 2.69257 Alpha virt. eigenvalues -- 2.74483 2.94639 3.17611 4.09979 4.16132 Alpha virt. eigenvalues -- 4.17262 4.37348 4.38688 4.60280 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18466 -10.18446 -10.18108 -10.18108 -10.17854 1 1 C 1S 0.02316 -0.02532 0.69171 0.69476 -0.11393 2 2S 0.00086 -0.00115 0.03441 0.03457 -0.00614 3 2PX 0.00013 -0.00007 -0.00007 -0.00010 -0.00020 4 2PY 0.00013 0.00001 -0.00011 -0.00010 0.00020 5 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00312 -0.00423 -0.01049 -0.01074 0.00524 7 3PX -0.00192 0.00161 -0.00001 0.00002 0.00117 8 3PY -0.00130 0.00170 0.00188 0.00163 -0.00154 9 3PZ -0.00036 0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00051 0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 0.00035 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 0.00031 -0.00664 -0.00666 0.00096 13 4XY -0.00007 0.00012 -0.00011 -0.00008 0.00001 14 4XZ -0.00003 0.00006 0.00001 0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 0.00002 0.00001 16 2 C 1S 0.02316 0.02532 0.69295 -0.69353 -0.11393 17 2S 0.00086 0.00115 0.03448 -0.03451 -0.00614 18 2PX 0.00013 0.00007 -0.00007 0.00010 -0.00020 19 2PY -0.00013 0.00001 0.00011 -0.00010 -0.00020 20 2PZ -0.00001 -0.00003 0.00002 -0.00005 -0.00002 21 3S 0.00312 0.00423 -0.01051 0.01073 0.00524 22 3PX -0.00192 -0.00161 -0.00001 -0.00002 0.00117 23 3PY 0.00130 0.00170 -0.00188 0.00162 0.00154 24 3PZ 0.00036 0.00042 -0.00038 0.00025 0.00013 25 4XX -0.00051 -0.00047 -0.00639 0.00646 0.00087 26 4YY -0.00030 -0.00035 -0.00647 0.00647 0.00094 27 4ZZ -0.00041 -0.00031 -0.00665 0.00665 0.00096 28 4XY 0.00007 0.00012 0.00011 -0.00008 -0.00001 29 4XZ 0.00003 0.00006 -0.00001 0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00001 -0.00002 0.00001 31 3 C 1S 0.00117 0.00189 0.11367 -0.10128 0.69266 32 2S -0.00011 0.00020 0.00516 -0.00469 0.03443 33 2PX 0.00011 -0.00001 0.00022 -0.00023 -0.00009 34 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00254 -0.00300 -0.00823 37 3PX -0.00016 0.00100 -0.00165 0.00203 0.00131 38 3PY -0.00034 -0.00139 -0.00028 0.00033 0.00074 39 3PZ -0.00002 -0.00014 0.00023 -0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00123 0.00113 -0.00652 41 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 0.00107 -0.00677 43 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 44 4XZ -0.00001 -0.00003 0.00000 0.00001 -0.00004 45 4YZ 0.00001 0.00002 -0.00001 0.00001 -0.00003 46 4 C 1S 0.00117 -0.00189 0.11349 0.10148 0.69263 47 2S -0.00011 -0.00020 0.00515 0.00470 0.03442 48 2PX 0.00011 0.00001 0.00022 0.00023 -0.00009 49 2PY 0.00001 0.00005 -0.00003 -0.00019 0.00008 50 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 0.00300 -0.00823 52 3PX -0.00016 -0.00100 -0.00165 -0.00203 0.00131 53 3PY 0.00034 -0.00139 0.00028 0.00033 -0.00074 54 3PZ 0.00002 -0.00014 -0.00023 -0.00018 0.00014 55 4XX 0.00000 -0.00005 -0.00123 -0.00114 -0.00652 56 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00123 -0.00107 -0.00677 58 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 59 4XZ 0.00001 -0.00003 0.00000 0.00001 0.00004 60 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 61 5 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 62 2S 0.00037 -0.00020 0.00095 0.00110 0.00008 63 6 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 -0.00109 0.00008 65 7 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00032 66 2S 0.00013 -0.00033 0.00051 -0.00042 0.00116 67 8 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00032 68 2S 0.00013 0.00033 0.00051 0.00042 0.00116 69 9 C 1S 0.70166 0.70188 -0.02327 0.02544 0.00259 70 2S 0.03531 0.03573 -0.00139 0.00127 0.00008 71 2PX 0.00008 0.00004 -0.00019 0.00010 -0.00006 72 2PY -0.00001 0.00005 -0.00006 -0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 -0.00012 -0.00002 74 3S -0.01092 -0.01838 0.00281 -0.00303 -0.00067 75 3PX -0.00104 -0.00116 0.00164 -0.00116 -0.00021 76 3PY 0.00112 -0.00207 -0.00004 0.00056 0.00004 77 3PZ -0.00021 0.00101 0.00014 0.00065 0.00015 78 4XX -0.00643 -0.00622 -0.00001 -0.00002 0.00004 79 4YY -0.00661 -0.00608 0.00004 -0.00005 0.00001 80 4ZZ -0.00635 -0.00616 0.00013 -0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 -0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 -0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 0.00002 0.00002 84 10 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 85 2S 0.00175 0.00209 0.00044 0.00025 0.00012 86 11 H 1S -0.00006 0.00022 -0.00025 0.00008 0.00000 87 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 88 12 C 1S 0.70178 -0.70176 -0.02323 -0.02548 0.00259 89 2S 0.03532 -0.03573 -0.00139 -0.00127 0.00008 90 2PX 0.00008 -0.00004 -0.00019 -0.00010 -0.00006 91 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 -0.00012 0.00002 93 3S -0.01092 0.01837 0.00280 0.00304 -0.00067 94 3PX -0.00104 0.00116 0.00164 0.00116 -0.00021 95 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 96 3PZ 0.00021 0.00101 -0.00014 0.00065 -0.00015 97 4XX -0.00643 0.00622 -0.00001 0.00002 0.00004 98 4YY -0.00661 0.00608 0.00004 0.00005 0.00001 99 4ZZ -0.00635 0.00616 0.00013 0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 -0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 -0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 -0.00002 0.00002 103 13 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 104 2S 0.00175 -0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00006 -0.00022 -0.00024 -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 -- -10.17822 -0.83049 -0.73494 -0.73449 -0.61280 1 1 C 1S -0.10174 -0.09272 0.01529 -0.12678 -0.01457 2 2S -0.00550 0.17660 -0.03013 0.24682 0.02824 3 2PX -0.00014 0.01111 -0.10982 0.02199 0.16961 4 2PY 0.00014 -0.05460 0.01064 -0.02033 -0.00562 5 2PZ -0.00001 -0.00630 -0.01063 -0.00579 0.03170 6 3S 0.00800 0.11306 -0.02388 0.19766 0.04089 7 3PX 0.00094 -0.00120 -0.01987 -0.00005 0.04192 8 3PY -0.00296 -0.00355 0.00222 0.00030 -0.00738 9 3PZ -0.00020 -0.00043 -0.00186 -0.00087 0.00810 10 4XX 0.00065 0.00303 0.00195 0.00254 -0.00214 11 4YY 0.00076 0.00222 -0.00020 0.00092 0.00026 12 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00210 13 4XY 0.00005 -0.00074 0.00968 -0.00130 -0.00816 14 4XZ -0.00003 0.00183 0.00154 0.00233 -0.00231 15 4YZ -0.00001 0.00157 0.00077 0.00205 -0.00182 16 2 C 1S 0.10173 -0.09272 0.01529 0.12678 0.01457 17 2S 0.00550 0.17660 -0.03012 -0.24682 -0.02824 18 2PX 0.00014 0.01111 -0.10982 -0.02200 -0.16961 19 2PY 0.00014 0.05460 -0.01064 -0.02033 -0.00562 20 2PZ -0.00001 0.00630 0.01063 -0.00579 0.03170 21 3S -0.00800 0.11306 -0.02388 -0.19766 -0.04089 22 3PX -0.00094 -0.00120 -0.01987 0.00005 -0.04192 23 3PY -0.00296 0.00355 -0.00222 0.00030 -0.00738 24 3PZ -0.00020 0.00043 0.00186 -0.00087 0.00810 25 4XX -0.00065 0.00303 0.00195 -0.00254 0.00214 26 4YY -0.00076 0.00222 -0.00020 -0.00092 -0.00026 27 4ZZ -0.00087 -0.00972 0.00191 0.01192 0.00210 28 4XY 0.00005 0.00074 -0.00968 -0.00130 -0.00816 29 4XZ -0.00003 -0.00183 -0.00154 0.00233 -0.00231 30 4YZ 0.00001 0.00157 0.00077 -0.00205 0.00182 31 3 C 1S -0.69476 -0.09464 0.10596 0.07313 0.07805 32 2S -0.03505 0.18060 -0.20700 -0.14538 -0.15887 33 2PX 0.00018 -0.05348 -0.00087 0.06335 0.00985 34 2PY -0.00030 0.02008 -0.03752 0.08557 0.09623 35 2PZ -0.00005 0.00798 -0.00638 0.00081 0.01617 36 3S 0.01718 0.11793 -0.15157 -0.09230 -0.11536 37 3PX -0.00371 -0.00464 -0.00861 -0.01137 -0.02703 38 3PY 0.00300 0.00391 -0.00714 0.02172 0.03017 39 3PZ 0.00070 0.00060 -0.00037 0.00232 0.00819 40 4XX 0.00624 0.00269 0.00132 -0.00646 -0.00334 41 4YY 0.00607 0.00294 -0.00518 0.00707 0.00682 42 4ZZ 0.00651 -0.01014 0.01032 0.00654 0.00636 43 4XY -0.00015 0.00048 0.00095 -0.00505 0.00049 44 4XZ -0.00001 -0.00141 0.00130 0.00131 0.00074 45 4YZ -0.00008 0.00181 -0.00267 0.00033 0.00010 46 4 C 1S 0.69479 -0.09464 0.10596 -0.07313 -0.07805 47 2S 0.03505 0.18060 -0.20701 0.14538 0.15887 48 2PX -0.00018 -0.05348 -0.00087 -0.06335 -0.00985 49 2PY -0.00030 -0.02008 0.03752 0.08557 0.09623 50 2PZ -0.00005 -0.00798 0.00638 0.00081 0.01617 51 3S -0.01718 0.11793 -0.15157 0.09230 0.11536 52 3PX 0.00371 -0.00464 -0.00861 0.01137 0.02703 53 3PY 0.00300 -0.00391 0.00714 0.02172 0.03017 54 3PZ 0.00070 -0.00060 0.00037 0.00232 0.00819 55 4XX -0.00624 0.00269 0.00132 0.00646 0.00334 56 4YY -0.00607 0.00294 -0.00518 -0.00707 -0.00682 57 4ZZ -0.00651 -0.01014 0.01032 -0.00654 -0.00636 58 4XY -0.00015 -0.00048 -0.00095 -0.00505 0.00049 59 4XZ -0.00001 0.00141 -0.00130 0.00131 0.00074 60 4YZ 0.00008 0.00181 -0.00267 -0.00033 -0.00010 61 5 H 1S 0.00006 0.03675 -0.00659 0.07591 0.00994 62 2S 0.00021 0.00376 -0.00150 0.01737 0.00458 63 6 H 1S -0.00006 0.03675 -0.00659 -0.07591 -0.00994 64 2S -0.00021 0.00376 -0.00150 -0.01737 -0.00458 65 7 H 1S 0.00030 0.03725 -0.06334 -0.04179 -0.07665 66 2S -0.00046 0.00410 -0.01428 -0.00202 -0.02255 67 8 H 1S -0.00030 0.03725 -0.06334 0.04179 0.07665 68 2S 0.00046 0.00410 -0.01428 0.00202 0.02255 69 9 C 1S -0.00188 -0.08905 -0.11092 0.06278 -0.10243 70 2S -0.00027 0.16585 0.21498 -0.12118 0.20642 71 2PX 0.00004 0.03693 -0.02498 -0.04249 -0.01918 72 2PY 0.00000 0.01987 0.04039 0.06405 -0.09804 73 2PZ 0.00001 -0.01378 -0.01044 0.00025 0.04030 74 3S 0.00313 0.13102 0.18337 -0.10486 0.20464 75 3PX 0.00096 0.00844 -0.01148 -0.00690 -0.00978 76 3PY 0.00038 0.00475 0.00567 0.01386 -0.03518 77 3PZ -0.00051 0.00135 -0.00137 -0.00222 0.01688 78 4XX -0.00009 0.00171 -0.00511 -0.00599 0.00011 79 4YY -0.00005 0.00109 0.00325 0.00634 -0.01018 80 4ZZ -0.00003 -0.00287 0.00020 0.00082 0.00340 81 4XY 0.00000 -0.00028 0.00220 0.00385 0.00314 82 4XZ -0.00002 -0.00125 0.00146 0.00135 0.00164 83 4YZ -0.00004 -0.00109 -0.00195 -0.00304 0.00531 84 10 H 1S -0.00007 0.04010 0.07239 -0.04002 0.09793 85 2S -0.00016 0.00580 0.01530 -0.00893 0.03808 86 11 H 1S -0.00009 0.04343 0.06720 -0.03760 0.09624 87 2S 0.00010 0.00151 0.01502 -0.00567 0.03499 88 12 C 1S 0.00188 -0.08905 -0.11091 -0.06278 0.10243 89 2S 0.00027 0.16585 0.21498 0.12119 -0.20642 90 2PX -0.00004 0.03693 -0.02498 0.04249 0.01918 91 2PY 0.00000 -0.01987 -0.04039 0.06405 -0.09804 92 2PZ 0.00001 0.01378 0.01044 0.00025 0.04030 93 3S -0.00313 0.13102 0.18337 0.10486 -0.20464 94 3PX -0.00096 0.00844 -0.01148 0.00690 0.00978 95 3PY 0.00038 -0.00475 -0.00567 0.01386 -0.03518 96 3PZ -0.00051 -0.00135 0.00137 -0.00222 0.01688 97 4XX 0.00009 0.00171 -0.00511 0.00599 -0.00011 98 4YY 0.00005 0.00109 0.00325 -0.00634 0.01018 99 4ZZ 0.00003 -0.00287 0.00020 -0.00082 -0.00340 100 4XY 0.00000 0.00028 -0.00220 0.00385 0.00314 101 4XZ -0.00002 0.00125 -0.00146 0.00135 0.00164 102 4YZ 0.00004 -0.00109 -0.00195 0.00304 -0.00531 103 13 H 1S 0.00007 0.04010 0.07239 0.04002 -0.09793 104 2S 0.00016 0.00580 0.01530 0.00893 -0.03808 105 14 H 1S 0.00009 0.04343 0.06720 0.03761 -0.09624 106 2S -0.00010 0.00151 0.01502 0.00567 -0.03499 11 12 13 14 15 O O O O O Eigenvalues -- -0.58243 -0.50060 -0.48297 -0.43757 -0.41430 1 1 C 1S -0.10330 -0.00579 -0.05687 0.03454 0.00300 2 2S 0.21139 0.01171 0.11857 -0.07094 -0.00597 3 2PX 0.00126 0.00218 -0.08364 -0.03741 0.27017 4 2PY 0.07499 0.20778 0.10831 -0.03168 -0.04629 5 2PZ 0.00631 0.02127 0.04350 0.07505 0.05655 6 3S 0.17222 0.02888 0.11517 -0.10357 -0.02989 7 3PX -0.00831 0.00594 -0.03561 -0.01072 0.08445 8 3PY 0.04486 0.06804 0.04810 -0.00739 -0.00277 9 3PZ 0.00378 0.00619 0.01986 0.03949 0.02433 10 4XX -0.00764 0.00301 -0.01062 0.00992 0.00255 11 4YY 0.00452 0.00144 0.00980 -0.00515 -0.00416 12 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00052 13 4XY 0.00055 0.00132 0.00227 0.00106 -0.00533 14 4XZ 0.00060 0.00044 -0.00315 -0.00206 -0.00207 15 4YZ 0.00168 0.00065 -0.00039 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0.35617 -0.05658 -0.49093 12 4ZZ 0.36981 -0.37023 -0.02341 0.08689 -0.19419 13 4XY 0.02922 -0.36650 -0.71562 0.67298 0.03112 14 4XZ -0.01008 -0.02301 -0.13969 0.04620 0.16772 15 4YZ -0.12066 -0.02366 0.00478 0.10236 -0.02304 16 2 C 1S -0.05538 -0.04840 0.01049 -0.00058 0.04223 17 2S -0.03595 0.17583 0.02820 0.20493 -0.07179 18 2PX 0.14568 0.26600 0.33597 0.40757 -0.19774 19 2PY 0.19931 0.20002 0.07850 0.19561 -0.08670 20 2PZ 0.01226 0.01302 -0.02655 -0.02110 0.00516 21 3S 2.47357 1.08291 0.24668 0.61533 -1.59991 22 3PX 0.07907 0.46687 1.06628 1.32723 0.20425 23 3PY 0.93214 0.43282 0.04460 -0.01595 -0.79289 24 3PZ 0.17277 0.03987 -0.09425 -0.26783 -0.12224 25 4XX 0.20753 0.69229 -0.20936 0.12583 -0.60787 26 4YY 0.20434 -0.41027 0.35618 0.05658 0.49093 27 4ZZ -0.36981 -0.37023 -0.02341 -0.08689 0.19419 28 4XY 0.02922 0.36651 0.71562 0.67298 0.03111 29 4XZ -0.01008 0.02301 0.13969 0.04620 0.16772 30 4YZ 0.12066 -0.02366 0.00478 -0.10236 0.02305 31 3 C 1S 0.04316 0.02447 0.02467 -0.00583 -0.06874 32 2S 0.17431 -0.14834 -0.12628 -0.13357 0.12480 33 2PX 0.12434 0.37598 0.23914 0.30274 -0.09686 34 2PY 0.13865 0.31745 0.01303 0.36036 0.04040 35 2PZ -0.01328 0.00258 -0.03290 0.01333 0.02558 36 3S -2.09496 -0.93976 -1.05401 0.01939 2.08010 37 3PX 1.34567 0.44990 0.43967 0.82335 -0.83722 38 3PY -0.04580 0.18461 0.47822 1.52004 0.76134 39 3PZ -0.14158 -0.04989 -0.03191 0.18361 0.17198 40 4XX -0.43866 -0.12591 -0.52428 -0.62344 -0.35815 41 4YY 0.17938 -0.18068 0.26258 0.51720 0.48546 42 4ZZ 0.31759 0.24941 0.17339 0.05086 -0.32874 43 4XY -0.20501 -0.44694 -0.15712 -0.51921 0.64465 44 4XZ 0.11671 0.06756 0.11402 -0.02468 0.09535 45 4YZ 0.03506 0.15448 0.01986 0.11150 0.10107 46 4 C 1S -0.04316 0.02447 0.02467 0.00583 0.06874 47 2S -0.17431 -0.14834 -0.12629 0.13357 -0.12480 48 2PX -0.12434 0.37598 0.23914 -0.30274 0.09686 49 2PY 0.13865 -0.31745 -0.01303 0.36036 0.04040 50 2PZ -0.01328 -0.00258 0.03290 0.01333 0.02558 51 3S 2.09495 -0.93976 -1.05400 -0.01939 -2.08010 52 3PX -1.34567 0.44991 0.43968 -0.82336 0.83721 53 3PY -0.04581 -0.18460 -0.47822 1.52003 0.76135 54 3PZ -0.14158 0.04989 0.03191 0.18361 0.17198 55 4XX 0.43866 -0.12591 -0.52428 0.62344 0.35815 56 4YY -0.17938 -0.18067 0.26258 -0.51720 -0.48545 57 4ZZ -0.31759 0.24941 0.17339 -0.05086 0.32874 58 4XY -0.20500 0.44694 0.15712 -0.51920 0.64465 59 4XZ 0.11671 -0.06756 -0.11402 -0.02468 0.09535 60 4YZ -0.03506 0.15448 0.01986 -0.11150 -0.10106 61 5 H 1S 0.14807 0.20045 -0.17617 0.03477 0.22536 62 2S -0.24624 -0.02110 0.08337 0.02791 0.03552 63 6 H 1S -0.14807 0.20045 -0.17617 -0.03477 -0.22536 64 2S 0.24624 -0.02110 0.08337 -0.02791 -0.03552 65 7 H 1S 0.07182 -0.08642 0.15670 -0.02840 0.29399 66 2S -0.27433 -0.03549 -0.10982 0.01528 0.08947 67 8 H 1S -0.07182 -0.08642 0.15670 0.02840 -0.29399 68 2S 0.27433 -0.03549 -0.10982 -0.01528 -0.08947 69 9 C 1S -0.02135 0.01271 -0.04014 -0.00252 -0.04090 70 2S 0.13777 -0.05138 0.06155 0.00508 -0.03351 71 2PX -0.10125 -0.07620 0.18205 0.12370 0.11864 72 2PY 0.24780 0.08338 -0.09304 -0.14756 -0.06020 73 2PZ -0.05276 0.01986 -0.04138 0.00249 -0.03284 74 3S -0.26588 -0.12564 0.78699 0.30664 1.33094 75 3PX -0.54975 -0.07902 0.40495 0.48373 0.35032 76 3PY 0.71773 -0.08324 -0.28686 -0.69181 -0.00544 77 3PZ -0.03614 -0.11088 -0.15956 0.06739 -0.17182 78 4XX -0.56397 0.12257 0.18293 0.33527 -0.04285 79 4YY 0.60426 -0.18096 -0.07389 -0.32361 0.06878 80 4ZZ -0.13320 0.12963 -0.18090 -0.00178 -0.12494 81 4XY 0.09396 0.17946 -0.34443 -0.14953 -0.35497 82 4XZ 0.09993 0.11143 -0.20337 -0.08928 -0.03999 83 4YZ -0.35693 -0.17978 0.05369 0.18040 0.00508 84 10 H 1S 0.10368 -0.08739 0.07811 -0.01822 0.04357 85 2S 0.03987 0.02087 0.02460 0.00947 -0.14347 86 11 H 1S 0.06615 -0.01563 0.01281 -0.03127 -0.01736 87 2S -0.02599 0.05389 0.02057 -0.00342 -0.02273 88 12 C 1S 0.02135 0.01271 -0.04014 0.00252 0.04090 89 2S -0.13777 -0.05138 0.06155 -0.00508 0.03351 90 2PX 0.10125 -0.07620 0.18205 -0.12370 -0.11864 91 2PY 0.24780 -0.08338 0.09304 -0.14756 -0.06020 92 2PZ -0.05276 -0.01986 0.04138 0.00249 -0.03284 93 3S 0.26588 -0.12565 0.78699 -0.30664 -1.33094 94 3PX 0.54975 -0.07902 0.40495 -0.48373 -0.35032 95 3PY 0.71773 0.08324 0.28686 -0.69181 -0.00544 96 3PZ -0.03614 0.11088 0.15956 0.06739 -0.17182 97 4XX 0.56397 0.12257 0.18293 -0.33527 0.04286 98 4YY -0.60426 -0.18096 -0.07389 0.32360 -0.06878 99 4ZZ 0.13320 0.12963 -0.18090 0.00178 0.12494 100 4XY 0.09396 -0.17946 0.34443 -0.14953 -0.35497 101 4XZ 0.09992 -0.11143 0.20337 -0.08928 -0.03999 102 4YZ 0.35693 -0.17978 0.05370 -0.18040 -0.00508 103 13 H 1S -0.10368 -0.08738 0.07811 0.01822 -0.04357 104 2S -0.03987 0.02087 0.02460 -0.00947 0.14347 105 14 H 1S -0.06615 -0.01563 0.01281 0.03127 0.01736 106 2S 0.02599 0.05389 0.02057 0.00342 0.02273 101 102 103 104 105 V V V V V Eigenvalues -- 4.09979 4.16132 4.17262 4.37348 4.38688 1 1 C 1S -0.15376 -0.29767 -0.15098 -0.26751 0.05008 2 2S 1.08008 1.85278 0.86232 1.52856 -0.18239 3 2PX 0.09496 0.00891 -0.16039 -0.03690 0.17102 4 2PY -0.06811 0.04930 0.06583 0.14328 -0.07332 5 2PZ -0.00088 0.01151 -0.00393 0.01662 0.01551 6 3S 0.22030 0.87083 0.68395 1.82010 -0.47999 7 3PX -0.00304 0.00429 0.24097 -0.06714 -0.25755 8 3PY 0.02951 -0.03274 -0.14491 -0.44835 0.17189 9 3PZ -0.01173 -0.00610 -0.02051 -0.08163 -0.02361 10 4XX -0.52724 -1.15427 -0.59580 -1.26180 0.25542 11 4YY -0.59942 -1.15816 -0.61448 -1.03217 0.19129 12 4ZZ -0.59443 -1.15502 -0.55354 -1.00133 0.15807 13 4XY -0.04385 0.03123 0.15100 0.00846 -0.14823 14 4XZ 0.00952 -0.00208 0.02209 -0.02885 -0.01500 15 4YZ 0.00263 -0.00719 0.03445 -0.01940 0.00298 16 2 C 1S -0.15376 0.29767 -0.15098 -0.26751 -0.05008 17 2S 1.08008 -1.85278 0.86232 1.52856 0.18239 18 2PX 0.09496 -0.00891 -0.16039 -0.03690 -0.17102 19 2PY 0.06812 0.04930 -0.06583 -0.14328 -0.07332 20 2PZ 0.00088 0.01151 0.00393 -0.01662 0.01551 21 3S 0.22030 -0.87083 0.68395 1.82011 0.47999 22 3PX -0.00304 -0.00429 0.24097 -0.06714 0.25755 23 3PY -0.02951 -0.03274 0.14491 0.44835 0.17189 24 3PZ 0.01173 -0.00610 0.02051 0.08163 -0.02361 25 4XX -0.52724 1.15427 -0.59580 -1.26180 -0.25542 26 4YY -0.59942 1.15816 -0.61448 -1.03217 -0.19129 27 4ZZ -0.59443 1.15502 -0.55354 -1.00133 -0.15807 28 4XY 0.04385 0.03123 -0.15100 -0.00847 -0.14823 29 4XZ -0.00952 -0.00208 -0.02209 0.02885 -0.01500 30 4YZ 0.00263 0.00719 0.03445 -0.01940 -0.00298 31 3 C 1S -0.28031 0.13925 0.17467 0.08577 0.24329 32 2S 1.84699 -0.91026 -0.92149 -0.44152 -1.43481 33 2PX -0.00346 0.10355 -0.15558 -0.14685 -0.11668 34 2PY 0.04589 0.14536 -0.06796 -0.10181 0.06251 35 2PZ 0.00596 0.00227 0.00576 0.00666 0.03072 36 3S 0.62730 -0.41010 -0.88070 -0.78011 -1.70285 37 3PX 0.03260 0.00565 0.25755 0.25127 0.31516 38 3PY -0.02321 -0.16206 0.04579 0.03367 -0.16278 39 3PZ -0.00442 -0.00350 -0.04082 -0.03639 -0.05851 40 4XX -1.12792 0.42593 0.74592 0.44681 1.00274 41 4YY -0.99460 0.60456 0.59397 0.35815 1.16247 42 4ZZ -1.08276 0.55343 0.66801 0.29717 0.90392 43 4XY 0.00385 -0.05626 0.08108 0.12151 0.10931 44 4XZ 0.00995 -0.00128 -0.00350 -0.01652 0.01257 45 4YZ 0.02039 0.02243 -0.02335 -0.01157 0.03002 46 4 C 1S -0.28031 -0.13925 0.17467 0.08577 -0.24329 47 2S 1.84699 0.91026 -0.92149 -0.44151 1.43481 48 2PX -0.00346 -0.10356 -0.15558 -0.14685 0.11668 49 2PY -0.04589 0.14536 0.06796 0.10181 0.06251 50 2PZ -0.00596 0.00227 -0.00576 -0.00666 0.03072 51 3S 0.62730 0.41010 -0.88070 -0.78010 1.70285 52 3PX 0.03260 -0.00565 0.25755 0.25127 -0.31516 53 3PY 0.02321 -0.16206 -0.04579 -0.03367 -0.16278 54 3PZ 0.00442 -0.00350 0.04082 0.03639 -0.05851 55 4XX -1.12792 -0.42593 0.74592 0.44681 -1.00275 56 4YY -0.99460 -0.60456 0.59397 0.35814 -1.16247 57 4ZZ -1.08276 -0.55343 0.66801 0.29717 -0.90392 58 4XY -0.00385 -0.05626 -0.08108 -0.12151 0.10932 59 4XZ -0.00995 -0.00128 0.00350 0.01652 0.01257 60 4YZ 0.02039 -0.02243 -0.02335 -0.01157 -0.03002 61 5 H 1S 0.07902 0.12082 0.07774 0.08269 -0.02695 62 2S -0.12270 -0.22143 -0.09242 -0.12084 0.00689 63 6 H 1S 0.07902 -0.12082 0.07774 0.08269 0.02695 64 2S -0.12270 0.22143 -0.09243 -0.12084 -0.00689 65 7 H 1S 0.12941 -0.05303 -0.06378 -0.03175 -0.06796 66 2S -0.24092 0.07171 0.06659 0.04255 0.14234 67 8 H 1S 0.12941 0.05303 -0.06378 -0.03175 0.06796 68 2S -0.24092 -0.07171 0.06659 0.04255 -0.14234 69 9 C 1S -0.09064 0.10189 -0.27345 0.21554 -0.24999 70 2S 0.55605 -0.44927 1.49138 -1.14927 1.36366 71 2PX 0.04843 -0.04805 -0.01396 0.08896 -0.02110 72 2PY 0.00796 0.06562 0.01972 -0.02467 -0.06201 73 2PZ -0.00284 0.02226 -0.01175 -0.00912 0.02086 74 3S 0.29712 -0.59274 1.06044 -1.36957 1.66015 75 3PX -0.09440 0.02859 -0.00767 -0.27280 -0.00203 76 3PY -0.08602 -0.16047 -0.09313 0.05061 0.12138 77 3PZ -0.07158 -0.04403 0.03960 -0.06537 -0.01022 78 4XX -0.31528 0.24187 -1.00442 0.93100 -0.91226 79 4YY -0.30597 0.37208 -0.91219 0.77986 -1.07374 80 4ZZ -0.35390 0.38305 -1.05853 0.78662 -0.94081 81 4XY -0.04583 0.07329 -0.03037 -0.10513 0.00158 82 4XZ -0.01898 0.03495 -0.02564 -0.04739 -0.00443 83 4YZ -0.00713 -0.03441 -0.03371 0.07529 0.06842 84 10 H 1S 0.02263 -0.02420 0.08272 -0.04625 0.02873 85 2S -0.15885 0.08187 -0.26810 0.14790 -0.26763 86 11 H 1S 0.06536 -0.01919 0.09811 0.00312 0.02191 87 2S -0.09905 0.17826 -0.32865 0.21338 -0.29408 88 12 C 1S -0.09064 -0.10189 -0.27345 0.21554 0.24999 89 2S 0.55605 0.44927 1.49138 -1.14928 -1.36365 90 2PX 0.04843 0.04805 -0.01396 0.08896 0.02110 91 2PY -0.00796 0.06562 -0.01972 0.02467 -0.06201 92 2PZ 0.00284 0.02226 0.01175 0.00912 0.02086 93 3S 0.29712 0.59274 1.06044 -1.36958 -1.66014 94 3PX -0.09440 -0.02859 -0.00768 -0.27280 0.00203 95 3PY 0.08602 -0.16047 0.09313 -0.05061 0.12138 96 3PZ 0.07158 -0.04403 -0.03960 0.06537 -0.01022 97 4XX -0.31528 -0.24187 -1.00442 0.93101 0.91226 98 4YY -0.30597 -0.37208 -0.91219 0.77987 1.07374 99 4ZZ -0.35390 -0.38305 -1.05853 0.78663 0.94080 100 4XY 0.04583 0.07329 0.03037 0.10513 0.00158 101 4XZ 0.01898 0.03495 0.02564 0.04739 -0.00443 102 4YZ -0.00713 0.03441 -0.03371 0.07529 -0.06842 103 13 H 1S 0.02263 0.02420 0.08272 -0.04625 -0.02873 104 2S -0.15885 -0.08187 -0.26810 0.14790 0.26763 105 14 H 1S 0.06536 0.01919 0.09811 0.00312 -0.02191 106 2S -0.09905 -0.17826 -0.32865 0.21338 0.29408 106 V Eigenvalues -- 4.60280 1 1 C 1S -0.16086 2 2S 0.92069 3 2PX -0.09237 4 2PY 0.11577 5 2PZ 0.00893 6 3S 1.89349 7 3PX -0.06249 8 3PY -0.49272 9 3PZ -0.07192 10 4XX -0.91528 11 4YY -0.65591 12 4ZZ -0.57184 13 4XY 0.01862 14 4XZ -0.06610 15 4YZ 0.00209 16 2 C 1S 0.16086 17 2S -0.92069 18 2PX 0.09237 19 2PY 0.11577 20 2PZ 0.00893 21 3S -1.89349 22 3PX 0.06249 23 3PY -0.49272 24 3PZ -0.07192 25 4XX 0.91528 26 4YY 0.65591 27 4ZZ 0.57184 28 4XY 0.01863 29 4XZ -0.06610 30 4YZ -0.00209 31 3 C 1S -0.20187 32 2S 1.09511 33 2PX 0.15679 34 2PY -0.02340 35 2PZ -0.01232 36 3S 2.08183 37 3PX -0.55806 38 3PY 0.36197 39 3PZ 0.08340 40 4XX -0.86543 41 4YY -1.01265 42 4ZZ -0.71552 43 4XY -0.14870 44 4XZ -0.00519 45 4YZ -0.04620 46 4 C 1S 0.20187 47 2S -1.09511 48 2PX -0.15679 49 2PY -0.02340 50 2PZ -0.01232 51 3S -2.08183 52 3PX 0.55805 53 3PY 0.36197 54 3PZ 0.08340 55 4XX 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49 2PY 0.73323 50 2PZ 0.57784 51 3S 0.50202 52 3PX 0.20166 53 3PY 0.20054 54 3PZ 0.43057 55 4XX 0.01004 56 4YY 0.00174 57 4ZZ -0.02346 58 4XY 0.01197 59 4XZ 0.00385 60 4YZ 0.00534 61 5 H 1S 0.53250 62 2S 0.34152 63 6 H 1S 0.53250 64 2S 0.34152 65 7 H 1S 0.53370 66 2S 0.34364 67 8 H 1S 0.53370 68 2S 0.34364 69 9 C 1S 1.99208 70 2S 0.68039 71 2PX 0.70664 72 2PY 0.69392 73 2PZ 0.71233 74 3S 0.59716 75 3PX 0.30093 76 3PY 0.25599 77 3PZ 0.33225 78 4XX 0.00164 79 4YY -0.00283 80 4ZZ 0.00726 81 4XY 0.01054 82 4XZ 0.00560 83 4YZ 0.00492 84 10 H 1S 0.53079 85 2S 0.32956 86 11 H 1S 0.52601 87 2S 0.32434 88 12 C 1S 1.99208 89 2S 0.68039 90 2PX 0.70664 91 2PY 0.69392 92 2PZ 0.71233 93 3S 0.59716 94 3PX 0.30093 95 3PY 0.25599 96 3PZ 0.33225 97 4XX 0.00164 98 4YY -0.00283 99 4ZZ 0.00726 100 4XY 0.01054 101 4XZ 0.00560 102 4YZ 0.00492 103 13 H 1S 0.53079 104 2S 0.32956 105 14 H 1S 0.52601 106 2S 0.32434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934118 -0.039933 -0.032157 0.665292 0.361510 0.000279 2 C -0.039933 4.934118 0.665292 -0.032157 0.000279 0.361510 3 C -0.032157 0.665292 4.826305 0.436092 0.005083 -0.035869 4 C 0.665292 -0.032157 0.436092 4.826305 -0.035869 0.005083 5 H 0.361510 0.000279 0.005083 -0.035869 0.600757 0.000013 6 H 0.000279 0.361510 -0.035869 0.005083 0.000013 0.600757 7 H 0.005841 -0.050130 0.361680 -0.047946 -0.000168 -0.008067 8 H -0.050130 0.005841 -0.047946 0.361680 -0.008067 -0.000168 9 C -0.027995 0.372119 -0.035481 -0.027432 0.003782 -0.051581 10 H 0.003801 -0.029611 0.003153 0.000782 -0.000141 -0.004174 11 H 0.001459 -0.041397 -0.007409 0.003826 0.000037 0.002559 12 C 0.372119 -0.027995 -0.027432 -0.035481 -0.051581 0.003782 13 H -0.029611 0.003801 0.000782 0.003153 -0.004174 -0.000141 14 H -0.041397 0.001459 0.003826 -0.007409 0.002559 0.000037 7 8 9 10 11 12 1 C 0.005841 -0.050130 -0.027995 0.003801 0.001459 0.372119 2 C -0.050130 0.005841 0.372119 -0.029611 -0.041397 -0.027995 3 C 0.361680 -0.047946 -0.035481 0.003153 -0.007409 -0.027432 4 C -0.047946 0.361680 -0.027432 0.000782 0.003826 -0.035481 5 H -0.000168 -0.008067 0.003782 -0.000141 0.000037 -0.051581 6 H -0.008067 -0.000168 -0.051581 -0.004174 0.002559 0.003782 7 H 0.615134 -0.005110 0.006511 -0.000149 -0.000179 -0.000095 8 H -0.005110 0.615134 -0.000095 0.000009 0.000006 0.006511 9 C 0.006511 -0.000095 5.030538 0.365010 0.359957 0.373265 10 H -0.000149 0.000009 0.365010 0.599443 -0.037824 -0.032887 11 H -0.000179 0.000006 0.359957 -0.037824 0.606460 -0.036887 12 C -0.000095 0.006511 0.373265 -0.032887 -0.036887 5.030538 13 H 0.000009 -0.000149 -0.032887 -0.000088 -0.006973 0.365009 14 H 0.000006 -0.000179 -0.036887 -0.006973 0.006716 0.359957 13 14 1 C -0.029611 -0.041397 2 C 0.003801 0.001459 3 C 0.000782 0.003826 4 C 0.003153 -0.007409 5 H -0.004174 0.002559 6 H -0.000141 0.000037 7 H 0.000009 0.000006 8 H -0.000149 -0.000179 9 C -0.032887 -0.036887 10 H -0.000088 -0.006973 11 H -0.006973 0.006716 12 C 0.365009 0.359957 13 H 0.599443 -0.037824 14 H -0.037824 0.606460 Mulliken charges: 1 1 C -0.123196 2 C -0.123196 3 C -0.115918 4 C -0.115918 5 H 0.125980 6 H 0.125980 7 H 0.122662 8 H 0.122662 9 C -0.298824 10 H 0.139648 11 H 0.149649 12 C -0.298824 13 H 0.139647 14 H 0.149649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002784 2 C 0.002784 3 C 0.006744 4 C 0.006744 9 C -0.009527 12 C -0.009528 Electronic spatial extent (au): = 507.9474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3790 Y= 0.0000 Z= 0.0000 Tot= 0.3790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2399 YY= -34.5583 ZZ= -38.5506 XY= 0.0000 XZ= 0.0000 YZ= 0.3985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5430 YY= 1.2246 ZZ= -2.7676 XY= 0.0000 XZ= 0.0000 YZ= 0.3985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7766 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2179 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6530 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.6363 YYYY= -295.2822 ZZZZ= -60.7879 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1263 ZZZX= 0.0000 ZZZY= -1.8255 XXYY= -101.9999 XXZZ= -65.1706 YYZZ= -66.9942 XXYZ= 2.9929 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186355306757D+02 E-N=-9.770707511080D+02 KE= 2.310830433639D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184661 15.881988 2 O -10.184457 15.887308 3 O -10.181084 15.878983 4 O -10.181079 15.879142 5 O -10.178536 15.878781 6 O -10.178219 15.886139 7 O -0.830490 1.419781 8 O -0.734942 1.481012 9 O -0.734491 1.570741 10 O -0.612798 1.422563 11 O -0.582435 1.404532 12 O -0.500599 0.933579 13 O -0.482974 1.205217 14 O -0.437565 1.018070 15 O -0.414300 1.375449 16 O -0.409658 1.201895 17 O -0.385983 1.196465 18 O -0.364852 1.091222 19 O -0.328128 1.373438 20 O -0.313293 1.333924 21 O -0.299435 1.035279 22 O -0.205503 1.186013 23 V -0.016970 1.275298 24 V 0.087600 1.265645 25 V 0.097814 0.947523 26 V 0.140024 0.929834 27 V 0.141430 1.058189 28 V 0.153611 0.987684 29 V 0.168819 1.269261 30 V 0.174019 1.207816 31 V 0.194806 1.182905 32 V 0.212245 1.077158 33 V 0.234788 1.425963 34 V 0.256658 1.640905 35 V 0.270084 1.466578 36 V 0.342186 1.412977 37 V 0.408981 1.815491 38 V 0.482538 1.627661 39 V 0.487759 1.517061 40 V 0.531016 1.952750 41 V 0.552251 1.763503 42 V 0.582450 1.939213 43 V 0.586390 2.104102 44 V 0.601564 2.227218 45 V 0.608811 2.044101 46 V 0.637529 2.141326 47 V 0.643327 2.561782 48 V 0.648277 1.998873 49 V 0.662145 2.269884 50 V 0.724673 2.230859 51 V 0.734635 2.176326 52 V 0.766255 2.541578 53 V 0.834280 2.576968 54 V 0.850599 2.674458 55 V 0.852161 2.757395 56 V 0.865682 2.639745 57 V 0.877164 2.649720 58 V 0.909987 2.726830 59 V 0.913243 2.527807 60 V 0.943909 2.609334 61 V 0.953387 2.650885 62 V 0.965253 2.512906 63 V 1.063381 2.193411 64 V 1.066731 2.230989 65 V 1.086721 2.135310 66 V 1.166792 2.260414 67 V 1.251360 2.326695 68 V 1.345657 2.444673 69 V 1.386305 2.443065 70 V 1.411018 2.481213 71 V 1.508684 2.637583 72 V 1.517596 2.712896 73 V 1.578317 2.733234 74 V 1.598534 2.740776 75 V 1.703728 2.742285 76 V 1.727966 3.076849 77 V 1.853537 3.099443 78 V 1.861391 3.121058 79 V 1.902678 3.182269 80 V 1.934372 3.449322 81 V 1.944213 3.339149 82 V 2.007909 3.402936 83 V 2.037338 3.320368 84 V 2.055363 3.427025 85 V 2.181963 3.483591 86 V 2.188310 3.600430 87 V 2.226938 3.579450 88 V 2.238848 3.489093 89 V 2.328423 3.649930 90 V 2.384420 3.766729 91 V 2.390672 3.745024 92 V 2.521124 3.900754 93 V 2.531116 4.101376 94 V 2.560363 3.896672 95 V 2.609752 4.086301 96 V 2.679721 4.303557 97 V 2.692575 4.553337 98 V 2.744828 4.443361 99 V 2.946390 4.825693 100 V 3.176105 4.903698 101 V 4.099795 10.158017 102 V 4.161319 10.202229 103 V 4.172619 10.227750 104 V 4.373479 10.218224 105 V 4.386883 10.231463 106 V 4.602797 10.324299 Total kinetic energy from orbitals= 2.310830433639D+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 0.000020729 -0.000247977 0.000103781 2 6 0.000020705 0.000247964 -0.000103775 3 6 -0.000123813 0.000148007 0.000032110 4 6 -0.000123806 -0.000148001 -0.000032105 5 1 -0.000061019 0.000467343 0.000042857 6 1 -0.000061022 -0.000467342 -0.000042859 7 1 0.000486171 -0.000143040 -0.000046364 8 1 0.000486173 0.000143038 0.000046364 9 6 0.000284773 0.000029416 0.000026486 10 1 -0.000448648 -0.000225248 -0.000298143 11 1 -0.000158215 0.000087605 0.000523392 12 6 0.000284635 -0.000029081 -0.000026426 13 1 -0.000448445 0.000225011 0.000298066 14 1 -0.000158217 -0.000087695 -0.000523384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523392 RMS 0.000251083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577811 RMS 0.000202700 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00570 0.01180 0.01343 0.01552 0.01955 Eigenvalues --- 0.01986 0.02325 0.03784 0.04061 0.05445 Eigenvalues --- 0.05899 0.09169 0.09286 0.09415 0.12014 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20732 0.21999 0.27720 0.30069 0.30527 Eigenvalues --- 0.33372 0.33372 0.34188 0.34188 0.35132 Eigenvalues --- 0.35138 0.35138 0.35157 0.35157 0.53477 Eigenvalues --- 0.55362 RFO step: Lambda=-9.37532562D-06 EMin= 5.70031016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00101638 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53802 0.00038 0.00000 0.00068 0.00068 2.53870 R2 2.05451 0.00047 0.00000 0.00134 0.00134 2.05584 R3 2.85686 0.00034 0.00000 0.00111 0.00111 2.85797 R4 2.53802 0.00038 0.00000 0.00068 0.00068 2.53870 R5 2.05451 0.00047 0.00000 0.00134 0.00134 2.05584 R6 2.85686 0.00034 0.00000 0.00111 0.00111 2.85797 R7 2.77218 0.00014 0.00000 0.00038 0.00038 2.77257 R8 2.05420 0.00050 0.00000 0.00142 0.00142 2.05562 R9 2.05420 0.00050 0.00000 0.00142 0.00142 2.05562 R10 2.07014 0.00058 0.00000 0.00169 0.00169 2.07183 R11 2.08403 0.00054 0.00000 0.00161 0.00161 2.08564 R12 2.90852 0.00021 0.00000 0.00070 0.00070 2.90922 R13 2.07014 0.00058 0.00000 0.00169 0.00169 2.07183 R14 2.08403 0.00054 0.00000 0.00161 0.00161 2.08564 A1 2.10800 0.00004 0.00000 0.00026 0.00026 2.10826 A2 2.10131 0.00004 0.00000 0.00027 0.00027 2.10158 A3 2.07181 -0.00008 0.00000 -0.00055 -0.00055 2.07126 A4 2.10800 0.00004 0.00000 0.00026 0.00026 2.10826 A5 2.10131 0.00004 0.00000 0.00027 0.00027 2.10158 A6 2.07181 -0.00008 0.00000 -0.00055 -0.00055 2.07126 A7 2.10688 -0.00003 0.00000 -0.00009 -0.00009 2.10679 A8 2.10623 0.00012 0.00000 0.00070 0.00070 2.10694 A9 2.06990 -0.00009 0.00000 -0.00061 -0.00061 2.06929 A10 2.10688 -0.00003 0.00000 -0.00009 -0.00009 2.10679 A11 2.10623 0.00012 0.00000 0.00070 0.00070 2.10694 A12 2.06990 -0.00009 0.00000 -0.00061 -0.00061 2.06929 A13 1.93500 0.00004 0.00000 -0.00002 -0.00002 1.93498 A14 1.89114 0.00009 0.00000 0.00136 0.00136 1.89251 A15 1.95331 -0.00003 0.00000 -0.00027 -0.00027 1.95305 A16 1.84916 0.00002 0.00000 0.00031 0.00031 1.84948 A17 1.91978 -0.00007 0.00000 -0.00085 -0.00085 1.91893 A18 1.91221 -0.00005 0.00000 -0.00048 -0.00048 1.91173 A19 1.95331 -0.00003 0.00000 -0.00027 -0.00027 1.95305 A20 1.93500 0.00004 0.00000 -0.00002 -0.00002 1.93498 A21 1.89114 0.00009 0.00000 0.00136 0.00136 1.89251 A22 1.91978 -0.00007 0.00000 -0.00085 -0.00085 1.91893 A23 1.91221 -0.00005 0.00000 -0.00048 -0.00048 1.91173 A24 1.84916 0.00002 0.00000 0.00031 0.00031 1.84948 D1 -3.10502 0.00002 0.00000 -0.00013 -0.00013 -3.10514 D2 0.01619 0.00001 0.00000 -0.00026 -0.00026 0.01594 D3 -0.03349 0.00000 0.00000 -0.00048 -0.00048 -0.03397 D4 3.08772 -0.00002 0.00000 -0.00061 -0.00061 3.08711 D5 0.52485 0.00004 0.00000 0.00043 0.00043 0.52529 D6 2.67542 -0.00003 0.00000 -0.00088 -0.00088 2.67454 D7 -1.58548 0.00007 0.00000 0.00029 0.00029 -1.58518 D8 -2.68537 0.00003 0.00000 0.00012 0.00012 -2.68525 D9 -0.53481 -0.00005 0.00000 -0.00119 -0.00119 -0.53600 D10 1.48748 0.00005 0.00000 -0.00002 -0.00002 1.48746 D11 -3.10502 0.00002 0.00000 -0.00013 -0.00013 -3.10514 D12 0.01619 0.00001 0.00000 -0.00026 -0.00026 0.01594 D13 -0.03349 0.00000 0.00000 -0.00048 -0.00048 -0.03397 D14 3.08772 -0.00002 0.00000 -0.00061 -0.00061 3.08711 D15 2.67542 -0.00003 0.00000 -0.00087 -0.00087 2.67454 D16 -1.58548 0.00007 0.00000 0.00029 0.00029 -1.58518 D17 0.52485 0.00004 0.00000 0.00043 0.00043 0.52529 D18 -0.53481 -0.00005 0.00000 -0.00119 -0.00119 -0.53600 D19 1.48748 0.00005 0.00000 -0.00002 -0.00002 1.48746 D20 -2.68537 0.00003 0.00000 0.00012 0.00012 -2.68525 D21 -0.24103 0.00000 0.00000 0.00052 0.00052 -0.24051 D22 2.92052 0.00001 0.00000 0.00064 0.00064 2.92116 D23 2.92052 0.00001 0.00000 0.00064 0.00064 2.92116 D24 -0.20110 0.00002 0.00000 0.00075 0.00075 -0.20035 D25 -0.73674 -0.00002 0.00000 -0.00016 -0.00016 -0.73690 D26 -2.89588 -0.00001 0.00000 0.00067 0.00067 -2.89521 D27 1.36134 0.00003 0.00000 0.00105 0.00105 1.36239 D28 -2.89588 -0.00001 0.00000 0.00067 0.00067 -2.89521 D29 1.22817 0.00000 0.00000 0.00149 0.00149 1.22966 D30 -0.79780 0.00004 0.00000 0.00188 0.00188 -0.79592 D31 1.36134 0.00003 0.00000 0.00105 0.00105 1.36239 D32 -0.79780 0.00004 0.00000 0.00188 0.00188 -0.79592 D33 -2.82378 0.00009 0.00000 0.00227 0.00227 -2.82151 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.003274 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-4.687620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113826 1.424956 0.064436 2 6 0 0.113826 -1.424956 -0.064436 3 6 0 1.260508 -0.726155 -0.104170 4 6 0 1.260508 0.726156 0.104170 5 1 0 0.116011 2.506141 0.185147 6 1 0 0.116011 -2.506141 -0.185148 7 1 0 2.211128 -1.227387 -0.272601 8 1 0 2.211128 1.227387 0.272601 9 6 0 -1.195220 -0.731396 0.239937 10 1 0 -2.037084 -1.272083 -0.208329 11 1 0 -1.360979 -0.761962 1.330666 12 6 0 -1.195220 0.731396 -0.239937 13 1 0 -2.037084 1.272083 0.208329 14 1 0 -1.360979 0.761962 -1.330666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852825 0.000000 3 C 2.443479 1.343422 0.000000 4 C 1.343422 2.443479 1.467179 0.000000 5 H 1.087905 3.939013 3.441122 2.117730 0.000000 6 H 3.939013 1.087905 2.117730 3.441122 5.025942 7 H 3.398116 2.116847 1.087786 2.204985 4.305610 8 H 2.116847 3.398116 2.204985 1.087786 2.456089 9 C 2.528687 1.512372 2.479725 2.858932 3.493419 10 H 3.460467 2.161131 3.344100 3.868427 4.366419 11 H 2.925919 2.135631 2.988684 3.254379 3.764865 12 C 1.512372 2.528686 2.858931 2.479725 2.247164 13 H 2.161131 3.460467 3.868427 3.344100 2.481785 14 H 2.135631 2.925919 3.254379 2.988684 2.742508 6 7 8 9 10 6 H 0.000000 7 H 2.456089 0.000000 8 H 4.305610 2.514589 0.000000 9 C 2.247163 3.480216 3.929516 0.000000 10 H 2.481785 4.248933 4.952368 1.096367 0.000000 11 H 2.742508 3.942972 4.223382 1.103676 1.756658 12 C 3.493418 3.929516 3.480216 1.539493 2.173399 13 H 4.366419 4.952368 4.248933 2.173399 2.578058 14 H 3.764865 4.223382 3.942973 2.173566 2.419524 11 12 13 14 11 H 0.000000 12 C 2.173566 0.000000 13 H 2.419524 1.096367 0.000000 14 H 3.066763 1.103676 1.756658 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 0.113656 1.424956 0.064436 2 6 0 0.113654 -1.424956 -0.064436 3 6 0 1.260337 -0.726156 -0.104170 4 6 0 1.260338 0.726155 0.104170 5 1 0 0.115842 2.506141 0.185147 6 1 0 0.115839 -2.506141 -0.185148 7 1 0 2.210956 -1.227388 -0.272601 8 1 0 2.210957 1.227385 0.272601 9 6 0 -1.195391 -0.731395 0.239937 10 1 0 -2.037256 -1.272082 -0.208329 11 1 0 -1.361151 -0.761961 1.330666 12 6 0 -1.195390 0.731397 -0.239937 13 1 0 -2.037254 1.272084 0.208329 14 1 0 -1.361150 0.761963 -1.330666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552423 5.0402381 2.6738783 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 218.5558712022 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: "H:\Transition_state\cyclohexadiene_2_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911799 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 0.000055720 -0.000025536 -0.000016900 2 6 0.000055732 0.000025518 0.000016903 3 6 -0.000086994 -0.000060560 -0.000004307 4 6 -0.000086998 0.000060554 0.000004302 5 1 -0.000018818 -0.000011409 -0.000008673 6 1 -0.000018813 0.000011408 0.000008673 7 1 -0.000010366 0.000024461 0.000000267 8 1 -0.000010368 -0.000024460 -0.000000267 9 6 0.000038144 -0.000080221 0.000022897 10 1 0.000009549 -0.000007442 -0.000003127 11 1 0.000012758 -0.000003377 -0.000019406 12 6 0.000038127 0.000080272 -0.000022903 13 1 0.000009559 0.000007433 0.000003131 14 1 0.000012769 0.000003358 0.000019410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086998 RMS 0.000034974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092978 RMS 0.000024090 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.69D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-03 DXNew= 5.0454D-01 2.2586D-02 Trust test= 9.55D-01 RLast= 7.53D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00569 0.01180 0.01344 0.01552 0.01958 Eigenvalues --- 0.01991 0.02326 0.03787 0.04065 0.05448 Eigenvalues --- 0.05908 0.09218 0.09280 0.09435 0.12012 Eigenvalues --- 0.15681 0.15958 0.15975 0.15998 0.20496 Eigenvalues --- 0.20826 0.21999 0.27242 0.30070 0.30832 Eigenvalues --- 0.33372 0.33640 0.34131 0.34188 0.35121 Eigenvalues --- 0.35138 0.35139 0.35157 0.35688 0.53478 Eigenvalues --- 0.57178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.93079673D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95802 0.04198 Iteration 1 RMS(Cart)= 0.00014753 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53870 -0.00009 -0.00003 -0.00013 -0.00016 2.53854 R2 2.05584 -0.00001 -0.00006 0.00004 -0.00002 2.05582 R3 2.85797 -0.00006 -0.00005 -0.00013 -0.00018 2.85779 R4 2.53870 -0.00009 -0.00003 -0.00013 -0.00016 2.53854 R5 2.05584 -0.00001 -0.00006 0.00004 -0.00002 2.05582 R6 2.85797 -0.00006 -0.00005 -0.00013 -0.00018 2.85779 R7 2.77257 0.00002 -0.00002 0.00005 0.00003 2.77260 R8 2.05562 -0.00002 -0.00006 0.00002 -0.00004 2.05558 R9 2.05562 -0.00002 -0.00006 0.00002 -0.00004 2.05558 R10 2.07183 0.00000 -0.00007 0.00009 0.00001 2.07185 R11 2.08564 -0.00002 -0.00007 0.00002 -0.00004 2.08560 R12 2.90922 0.00007 -0.00003 0.00032 0.00029 2.90951 R13 2.07183 0.00000 -0.00007 0.00009 0.00001 2.07185 R14 2.08564 -0.00002 -0.00007 0.00002 -0.00004 2.08560 A1 2.10826 0.00003 -0.00001 0.00019 0.00018 2.10844 A2 2.10158 -0.00003 -0.00001 -0.00010 -0.00011 2.10147 A3 2.07126 -0.00001 0.00002 -0.00009 -0.00007 2.07119 A4 2.10826 0.00003 -0.00001 0.00019 0.00018 2.10844 A5 2.10158 -0.00003 -0.00001 -0.00010 -0.00011 2.10147 A6 2.07126 -0.00001 0.00002 -0.00009 -0.00007 2.07119 A7 2.10679 0.00002 0.00000 0.00008 0.00008 2.10687 A8 2.10694 0.00000 -0.00003 0.00010 0.00007 2.10700 A9 2.06929 -0.00003 0.00003 -0.00018 -0.00015 2.06913 A10 2.10679 0.00002 0.00000 0.00008 0.00008 2.10687 A11 2.10694 0.00000 -0.00003 0.00010 0.00007 2.10700 A12 2.06929 -0.00003 0.00003 -0.00018 -0.00015 2.06913 A13 1.93498 -0.00001 0.00000 -0.00010 -0.00010 1.93488 A14 1.89251 0.00000 -0.00006 -0.00003 -0.00008 1.89242 A15 1.95305 0.00000 0.00001 0.00005 0.00006 1.95311 A16 1.84948 0.00000 -0.00001 0.00006 0.00005 1.84953 A17 1.91893 0.00001 0.00004 0.00001 0.00004 1.91898 A18 1.91173 0.00000 0.00002 0.00000 0.00002 1.91175 A19 1.95305 0.00000 0.00001 0.00005 0.00006 1.95311 A20 1.93498 -0.00001 0.00000 -0.00010 -0.00010 1.93488 A21 1.89251 0.00000 -0.00006 -0.00003 -0.00008 1.89242 A22 1.91893 0.00001 0.00004 0.00001 0.00004 1.91898 A23 1.91173 0.00000 0.00002 0.00000 0.00002 1.91175 A24 1.84948 0.00000 -0.00001 0.00006 0.00005 1.84953 D1 -3.10514 0.00000 0.00001 0.00009 0.00009 -3.10505 D2 0.01594 0.00000 0.00001 0.00001 0.00002 0.01595 D3 -0.03397 0.00000 0.00002 0.00020 0.00022 -0.03375 D4 3.08711 0.00000 0.00003 0.00012 0.00015 3.08725 D5 0.52529 -0.00001 -0.00002 -0.00020 -0.00022 0.52507 D6 2.67454 0.00000 0.00004 -0.00022 -0.00018 2.67436 D7 -1.58518 -0.00001 -0.00001 -0.00021 -0.00023 -1.58541 D8 -2.68525 -0.00001 0.00000 -0.00007 -0.00008 -2.68533 D9 -0.53600 0.00000 0.00005 -0.00010 -0.00005 -0.53604 D10 1.48746 -0.00001 0.00000 -0.00009 -0.00009 1.48737 D11 -3.10514 0.00000 0.00001 0.00009 0.00009 -3.10505 D12 0.01594 0.00000 0.00001 0.00001 0.00002 0.01595 D13 -0.03397 0.00000 0.00002 0.00020 0.00022 -0.03375 D14 3.08711 0.00000 0.00003 0.00012 0.00015 3.08725 D15 2.67454 0.00000 0.00004 -0.00022 -0.00018 2.67436 D16 -1.58518 -0.00001 -0.00001 -0.00022 -0.00023 -1.58541 D17 0.52529 -0.00001 -0.00002 -0.00020 -0.00022 0.52507 D18 -0.53600 0.00000 0.00005 -0.00010 -0.00005 -0.53604 D19 1.48746 -0.00001 0.00000 -0.00009 -0.00009 1.48737 D20 -2.68525 -0.00001 0.00000 -0.00007 -0.00008 -2.68533 D21 -0.24051 -0.00001 -0.00002 -0.00025 -0.00027 -0.24078 D22 2.92116 -0.00001 -0.00003 -0.00018 -0.00020 2.92096 D23 2.92116 -0.00001 -0.00003 -0.00018 -0.00020 2.92096 D24 -0.20035 -0.00001 -0.00003 -0.00010 -0.00013 -0.20048 D25 -0.73690 0.00000 0.00001 0.00011 0.00011 -0.73679 D26 -2.89521 0.00000 -0.00003 0.00019 0.00016 -2.89505 D27 1.36239 -0.00001 -0.00004 0.00011 0.00006 1.36245 D28 -2.89521 0.00000 -0.00003 0.00019 0.00016 -2.89505 D29 1.22966 0.00001 -0.00006 0.00028 0.00021 1.22988 D30 -0.79592 0.00000 -0.00008 0.00019 0.00011 -0.79581 D31 1.36239 -0.00001 -0.00004 0.00011 0.00006 1.36245 D32 -0.79592 0.00000 -0.00008 0.00019 0.00011 -0.79581 D33 -2.82151 -0.00001 -0.00010 0.00011 0.00001 -2.82149 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.504582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3434 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5124 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3434 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5124 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1037 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5395 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1037 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.7942 -DE/DX = 0.0 ! ! A2 A(4,1,12) 120.4117 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6742 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.7942 -DE/DX = 0.0 ! ! A5 A(3,2,9) 120.4117 -DE/DX = 0.0 ! ! A6 A(6,2,9) 118.6742 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7101 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7185 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.5613 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7101 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7185 -DE/DX = 0.0 ! ! A12 A(3,4,8) 118.5613 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8662 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.4327 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.9014 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9672 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9466 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5341 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9014 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8662 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.4327 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9466 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5341 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9672 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -177.9115 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.9131 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) -1.9464 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 176.8783 -DE/DX = 0.0 ! ! D5 D(4,1,12,9) 30.0967 -DE/DX = 0.0 ! ! D6 D(4,1,12,13) 153.24 -DE/DX = 0.0 ! ! D7 D(4,1,12,14) -90.8244 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8536 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.7103 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.2253 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -177.9115 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.9131 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -1.9464 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 176.8783 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 153.24 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -90.8243 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 30.0967 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -30.7103 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 85.2253 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -153.8536 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -13.7801 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 167.3703 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 167.3703 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -11.4793 -DE/DX = 0.0 ! ! D25 D(2,9,12,1) -42.2212 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -165.8834 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 78.0592 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -165.8834 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 70.4545 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.6029 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 78.0592 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.6029 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -161.6604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113826 1.424956 0.064436 2 6 0 0.113826 -1.424956 -0.064436 3 6 0 1.260508 -0.726155 -0.104170 4 6 0 1.260508 0.726156 0.104170 5 1 0 0.116011 2.506141 0.185147 6 1 0 0.116011 -2.506141 -0.185148 7 1 0 2.211128 -1.227387 -0.272601 8 1 0 2.211128 1.227387 0.272601 9 6 0 -1.195220 -0.731396 0.239937 10 1 0 -2.037084 -1.272083 -0.208329 11 1 0 -1.360979 -0.761962 1.330666 12 6 0 -1.195220 0.731396 -0.239937 13 1 0 -2.037084 1.272083 0.208329 14 1 0 -1.360979 0.761962 -1.330666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852825 0.000000 3 C 2.443479 1.343422 0.000000 4 C 1.343422 2.443479 1.467179 0.000000 5 H 1.087905 3.939013 3.441122 2.117730 0.000000 6 H 3.939013 1.087905 2.117730 3.441122 5.025942 7 H 3.398116 2.116847 1.087786 2.204985 4.305610 8 H 2.116847 3.398116 2.204985 1.087786 2.456089 9 C 2.528687 1.512372 2.479725 2.858932 3.493419 10 H 3.460467 2.161131 3.344100 3.868427 4.366419 11 H 2.925919 2.135631 2.988684 3.254379 3.764865 12 C 1.512372 2.528686 2.858931 2.479725 2.247164 13 H 2.161131 3.460467 3.868427 3.344100 2.481785 14 H 2.135631 2.925919 3.254379 2.988684 2.742508 6 7 8 9 10 6 H 0.000000 7 H 2.456089 0.000000 8 H 4.305610 2.514589 0.000000 9 C 2.247163 3.480216 3.929516 0.000000 10 H 2.481785 4.248933 4.952368 1.096367 0.000000 11 H 2.742508 3.942972 4.223382 1.103676 1.756658 12 C 3.493418 3.929516 3.480216 1.539493 2.173399 13 H 4.366419 4.952368 4.248933 2.173399 2.578058 14 H 3.764865 4.223382 3.942973 2.173566 2.419524 11 12 13 14 11 H 0.000000 12 C 2.173566 0.000000 13 H 2.419524 1.096367 0.000000 14 H 3.066763 1.103676 1.756658 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 0.113656 1.424956 0.064436 2 6 0 0.113654 -1.424956 -0.064436 3 6 0 1.260337 -0.726156 -0.104170 4 6 0 1.260338 0.726155 0.104170 5 1 0 0.115842 2.506141 0.185147 6 1 0 0.115839 -2.506141 -0.185148 7 1 0 2.210956 -1.227388 -0.272601 8 1 0 2.210957 1.227385 0.272601 9 6 0 -1.195391 -0.731395 0.239937 10 1 0 -2.037256 -1.272082 -0.208329 11 1 0 -1.361151 -0.761961 1.330666 12 6 0 -1.195390 0.731397 -0.239937 13 1 0 -2.037254 1.272084 0.208329 14 1 0 -1.361150 0.761963 -1.330666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552423 5.0402381 2.6738783 ********************************************************************** 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 -- -10.18493 -10.18473 -10.18130 -10.18130 -10.17876 Alpha occ. eigenvalues -- -10.17844 -0.83030 -0.73484 -0.73430 -0.61256 Alpha occ. eigenvalues -- -0.58238 -0.50039 -0.48285 -0.43743 -0.41426 Alpha occ. eigenvalues -- -0.40953 -0.38586 -0.36471 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29944 -0.20553 Alpha virt. eigenvalues -- -0.01712 0.08740 0.09760 0.13980 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16854 0.17388 0.19451 0.21214 Alpha virt. eigenvalues -- 0.23457 0.25638 0.26984 0.34207 0.40884 Alpha virt. eigenvalues -- 0.48234 0.48783 0.53099 0.55216 0.58231 Alpha virt. eigenvalues -- 0.58622 0.60158 0.60877 0.63734 0.64309 Alpha virt. eigenvalues -- 0.64831 0.66195 0.72456 0.73460 0.76566 Alpha virt. eigenvalues -- 0.83396 0.85021 0.85165 0.86524 0.87669 Alpha virt. eigenvalues -- 0.90945 0.91244 0.94335 0.95276 0.96494 Alpha virt. eigenvalues -- 1.06340 1.06650 1.08638 1.16667 1.25070 Alpha virt. eigenvalues -- 1.34539 1.38597 1.41095 1.50855 1.51743 Alpha virt. eigenvalues -- 1.57904 1.59846 1.70356 1.72758 1.85287 Alpha virt. eigenvalues -- 1.86104 1.90207 1.93342 1.94363 2.00709 Alpha virt. eigenvalues -- 2.03636 2.05492 2.18137 2.18771 2.22641 Alpha virt. eigenvalues -- 2.23826 2.32789 2.38335 2.38947 2.52017 Alpha virt. eigenvalues -- 2.53030 2.55991 2.60914 2.67931 2.69176 Alpha virt. eigenvalues -- 2.74430 2.94588 3.17473 4.09915 4.16090 Alpha virt. eigenvalues -- 4.17208 4.37332 4.38661 4.60236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18473 -10.18130 -10.18130 -10.17876 1 1 C 1S 0.02274 -0.02484 0.69276 -0.69373 -0.11404 2 2S 0.00084 -0.00113 0.03446 -0.03451 -0.00614 3 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 9 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00638 0.00646 0.00087 11 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 12 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 13 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 14 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.02274 0.02484 0.69190 0.69458 -0.11404 17 2S 0.00084 0.00113 0.03442 0.03456 -0.00614 18 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 19 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 20 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 21 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 22 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 23 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 24 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 25 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 28 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 29 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 31 3 C 1S 0.00113 0.00184 0.11362 0.10152 0.69262 32 2S -0.00011 0.00020 0.00515 0.00470 0.03442 33 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 37 3PX -0.00016 0.00100 -0.00165 -0.00203 0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 43 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.00113 -0.00184 0.11375 -0.10138 0.69263 47 2S -0.00011 -0.00020 0.00516 -0.00469 0.03442 48 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX -0.00016 -0.00100 -0.00165 0.00203 0.00130 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 59 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 61 5 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 62 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 63 6 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 0.00110 0.00008 65 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 66 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 67 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 68 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 69 9 C 1S 0.70173 0.70185 -0.02281 -0.02499 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 74 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 75 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 85 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 86 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 87 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 88 12 C 1S 0.70174 -0.70183 -0.02284 0.02496 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 90 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 94 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 95 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 96 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 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 -- -10.17844 -0.83030 -0.73484 -0.73430 -0.61256 1 1 C 1S 0.10180 -0.09270 0.01522 -0.12678 -0.01447 2 2S 0.00550 0.17661 -0.02997 0.24688 0.02805 3 2PX 0.00014 0.01119 -0.10977 0.02209 0.16964 4 2PY -0.00014 -0.05460 0.01062 -0.02036 -0.00570 5 2PZ 0.00001 -0.00629 -0.01061 -0.00578 0.03166 6 3S -0.00799 0.11313 -0.02382 0.19780 0.04083 7 3PX -0.00095 -0.00119 -0.01981 -0.00002 0.04193 8 3PY 0.00295 -0.00358 0.00226 0.00033 -0.00747 9 3PZ 0.00020 -0.00043 -0.00184 -0.00085 0.00808 10 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 15 4YZ 0.00001 0.00157 0.00077 0.00205 -0.00182 16 2 C 1S -0.10181 -0.09270 0.01521 0.12678 0.01447 17 2S -0.00550 0.17661 -0.02997 -0.24688 -0.02805 18 2PX -0.00014 0.01119 -0.10977 -0.02209 -0.16964 19 2PY -0.00014 0.05460 -0.01062 -0.02036 -0.00570 20 2PZ 0.00001 0.00629 0.01061 -0.00578 0.03166 21 3S 0.00799 0.11313 -0.02382 -0.19780 -0.04083 22 3PX 0.00095 -0.00119 -0.01981 0.00002 -0.04193 23 3PY 0.00295 0.00358 -0.00226 0.00033 -0.00747 24 3PZ 0.00020 0.00043 0.00184 -0.00085 0.00808 25 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 26 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 27 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 28 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 29 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 30 4YZ -0.00001 0.00157 0.00077 -0.00205 0.00182 31 3 C 1S 0.69477 -0.09471 0.10589 0.07316 0.07803 32 2S 0.03505 0.18076 -0.20691 -0.14547 -0.15886 33 2PX -0.00018 -0.05349 -0.00088 0.06341 0.00986 34 2PY 0.00030 0.02015 -0.03760 0.08559 0.09618 35 2PZ 0.00005 0.00798 -0.00638 0.00082 0.01615 36 3S -0.01717 0.11807 -0.15158 -0.09249 -0.11539 37 3PX 0.00370 -0.00463 -0.00864 -0.01138 -0.02712 38 3PY -0.00300 0.00392 -0.00712 0.02165 0.03019 39 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 41 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 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0.02151 0.00213 -0.00099 0.00305 -0.00073 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00845 0.00452 -0.00148 0.00096 -0.00060 96 3PZ 0.00452 -0.00281 -0.00008 0.00066 -0.00032 97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00096 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00251 0.00000 0.00001 0.00006 -0.00001 104 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 105 14 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 106 2S -0.00496 -0.00933 -0.00018 -0.00045 0.00091 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00263 0.00158 0.00071 0.21525 85 2S 0.00056 0.00035 0.00015 0.11366 0.15703 86 11 H 1S 0.00000 0.00037 0.00002 -0.00046 -0.00741 87 2S 0.00000 0.00012 0.00001 -0.00766 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00012 -0.00208 90 2PX 0.00109 0.00005 0.00000 -0.00008 -0.00110 91 2PY 0.00000 0.00000 0.00105 -0.00042 -0.00630 92 2PZ 0.00000 0.00000 0.00029 0.00000 0.00001 93 3S 0.00000 0.00000 0.00028 -0.00231 -0.00715 94 3PX 0.00070 0.00009 0.00000 -0.00033 -0.00133 95 3PY 0.00000 0.00000 0.00016 -0.00251 -0.00987 96 3PZ 0.00000 0.00000 0.00030 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00002 0.00001 0.00027 98 4YY 0.00000 0.00000 -0.00003 0.00006 0.00018 99 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00022 100 4XY -0.00016 0.00002 0.00000 0.00005 0.00022 101 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 103 13 H 1S 0.00005 0.00000 0.00000 0.00000 -0.00005 104 2S 0.00022 0.00000 -0.00001 -0.00005 0.00002 105 14 H 1S 0.00000 0.00000 0.00007 -0.00002 -0.00090 106 2S 0.00001 -0.00002 0.00021 -0.00118 -0.00487 86 87 88 89 90 86 11 H 1S 0.21336 87 2S 0.11382 0.16548 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00014 -0.00242 -0.01171 0.30585 90 2PX 0.00000 -0.00002 0.00000 0.00000 0.39554 91 2PY -0.00018 -0.00264 0.00000 0.00000 0.00000 92 2PZ -0.00031 -0.00531 0.00000 0.00000 0.00000 93 3S -0.00169 -0.00623 -0.03405 0.22794 0.00000 94 3PX -0.00020 -0.00042 0.00000 0.00000 0.10392 95 3PY -0.00177 -0.00496 0.00000 0.00000 0.00000 96 3PZ -0.00201 -0.00933 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00018 -0.00134 -0.00191 0.00000 98 4YY -0.00001 -0.00045 -0.00123 -0.00378 0.00000 99 4ZZ 0.00005 0.00091 -0.00141 -0.00045 0.00000 100 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 102 4YZ 0.00007 0.00021 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 -0.00118 -0.00170 0.02778 0.05708 104 2S -0.00090 -0.00487 -0.00067 0.01076 0.03650 105 14 H 1S 0.00000 0.00047 -0.00159 0.02635 0.00195 106 2S 0.00047 0.00576 -0.00043 0.00858 0.00112 91 92 93 94 95 91 2PY 0.38815 92 2PZ 0.00000 0.40176 93 3S 0.00000 0.00000 0.28463 94 3PX 0.00000 0.00000 0.00000 0.09150 95 3PY 0.09596 0.00000 0.00000 0.00000 0.07636 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.02348 0.01731 0.03186 0.03594 0.01430 104 2S 0.01576 0.01169 0.00795 0.03430 0.01458 105 14 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 106 2S 0.00002 0.06135 0.00318 0.00126 0.00006 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 104 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 105 14 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 106 2S 0.06229 -0.00265 -0.00250 0.00708 0.00000 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00158 0.00071 0.21525 104 2S 0.00035 0.00015 0.11366 0.15703 105 14 H 1S 0.00037 0.00002 -0.00046 -0.00741 0.21336 106 2S 0.00012 0.00001 -0.00766 -0.02222 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74272 4 2PY 0.73830 5 2PZ 0.56637 6 3S 0.53297 7 3PX 0.18347 8 3PY 0.23513 9 3PZ 0.41584 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00645 15 4YZ 0.00195 16 2 C 1S 1.99186 17 2S 0.70786 18 2PX 0.74272 19 2PY 0.73830 20 2PZ 0.56637 21 3S 0.53297 22 3PX 0.18347 23 3PY 0.23513 24 3PZ 0.41584 25 4XX 0.00014 26 4YY 0.01411 27 4ZZ -0.02353 28 4XY 0.00951 29 4XZ 0.00645 30 4YZ 0.00195 31 3 C 1S 1.99184 32 2S 0.70865 33 2PX 0.75975 34 2PY 0.73305 35 2PZ 0.57772 36 3S 0.50234 37 3PX 0.20189 38 3PY 0.20062 39 3PZ 0.43062 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01196 44 4XZ 0.00384 45 4YZ 0.00533 46 4 C 1S 1.99184 47 2S 0.70865 48 2PX 0.75975 49 2PY 0.73305 50 2PZ 0.57772 51 3S 0.50234 52 3PX 0.20189 53 3PY 0.20062 54 3PZ 0.43062 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01196 59 4XZ 0.00384 60 4YZ 0.00533 61 5 H 1S 0.53225 62 2S 0.34175 63 6 H 1S 0.53225 64 2S 0.34175 65 7 H 1S 0.53342 66 2S 0.34384 67 8 H 1S 0.53342 68 2S 0.34384 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70620 72 2PY 0.69367 73 2PZ 0.71188 74 3S 0.59795 75 3PX 0.30107 76 3PY 0.25602 77 3PZ 0.33247 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.53050 85 2S 0.32997 86 11 H 1S 0.52573 87 2S 0.32477 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70620 91 2PY 0.69367 92 2PZ 0.71188 93 3S 0.59795 94 3PX 0.30107 95 3PY 0.25602 96 3PZ 0.33247 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32997 105 14 H 1S 0.52573 106 2S 0.32477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934321 -0.039854 -0.032218 0.665066 0.361427 0.000278 2 C -0.039854 4.934321 0.665066 -0.032218 0.000278 0.361427 3 C -0.032218 0.665066 4.826569 0.435992 0.005069 -0.035831 4 C 0.665066 -0.032218 0.435992 4.826569 -0.035831 0.005069 5 H 0.361427 0.000278 0.005069 -0.035831 0.600692 0.000013 6 H 0.000278 0.361427 -0.035831 0.005069 0.000013 0.600692 7 H 0.005824 -0.050008 0.361578 -0.047874 -0.000167 -0.008027 8 H -0.050008 0.005824 -0.047874 0.361578 -0.008027 -0.000167 9 C -0.028061 0.371964 -0.035432 -0.027359 0.003777 -0.051510 10 H 0.003801 -0.029593 0.003141 0.000777 -0.000140 -0.004159 11 H 0.001472 -0.041261 -0.007365 0.003806 0.000035 0.002541 12 C 0.371964 -0.028061 -0.027359 -0.035432 -0.051510 0.003777 13 H -0.029593 0.003801 0.000777 0.003141 -0.004159 -0.000140 14 H -0.041261 0.001472 0.003806 -0.007365 0.002541 0.000035 7 8 9 10 11 12 1 C 0.005824 -0.050008 -0.028061 0.003801 0.001472 0.371964 2 C -0.050008 0.005824 0.371964 -0.029593 -0.041261 -0.028061 3 C 0.361578 -0.047874 -0.035432 0.003141 -0.007365 -0.027359 4 C -0.047874 0.361578 -0.027359 0.000777 0.003806 -0.035432 5 H -0.000167 -0.008027 0.003777 -0.000140 0.000035 -0.051510 6 H -0.008027 -0.000167 -0.051510 -0.004159 0.002541 0.003777 7 H 0.614956 -0.005097 0.006478 -0.000148 -0.000178 -0.000093 8 H -0.005097 0.614956 -0.000093 0.000009 0.000007 0.006478 9 C 0.006478 -0.000093 5.031022 0.364905 0.359883 0.372951 10 H -0.000148 0.000009 0.364905 0.599605 -0.037744 -0.032919 11 H -0.000178 0.000007 0.359883 -0.037744 0.606487 -0.036906 12 C -0.000093 0.006478 0.372951 -0.032919 -0.036906 5.031022 13 H 0.000009 -0.000148 -0.032919 -0.000082 -0.006981 0.364905 14 H 0.000007 -0.000178 -0.036906 -0.006981 0.006700 0.359883 13 14 1 C -0.029593 -0.041261 2 C 0.003801 0.001472 3 C 0.000777 0.003806 4 C 0.003141 -0.007365 5 H -0.004159 0.002541 6 H -0.000140 0.000035 7 H 0.000009 0.000007 8 H -0.000148 -0.000178 9 C -0.032919 -0.036906 10 H -0.000082 -0.006981 11 H -0.006981 0.006700 12 C 0.364905 0.359883 13 H 0.599605 -0.037744 14 H -0.037744 0.606487 Mulliken charges: 1 1 C -0.123157 2 C -0.123157 3 C -0.115920 4 C -0.115920 5 H 0.126004 6 H 0.126004 7 H 0.122741 8 H 0.122741 9 C -0.298701 10 H 0.139530 11 H 0.149503 12 C -0.298701 13 H 0.139530 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002846 2 C 0.002846 3 C 0.006822 4 C 0.006822 9 C -0.009668 12 C -0.009668 Electronic spatial extent (au): = 508.2618 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= -34.2376 YY= -34.5699 ZZ= -38.5585 XY= 0.0000 XZ= 0.0000 YZ= 0.4015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5510 YY= 1.2188 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= 0.4015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8026 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2122 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6599 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9326 YYYY= -295.4304 ZZZZ= -60.8342 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1326 ZZZX= 0.0000 ZZZY= -1.8317 XXYY= -102.0995 XXZZ= -65.2341 YYZZ= -67.0402 XXYZ= 2.9967 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185558712022D+02 E-N=-9.769005338299D+02 KE= 2.310695411436D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184929 15.882062 2 O -10.184725 15.887380 3 O -10.181299 15.879035 4 O -10.181295 15.879195 5 O -10.178760 15.878828 6 O -10.178444 15.886181 7 O -0.830301 1.419565 8 O -0.734838 1.480537 9 O -0.734296 1.570572 10 O -0.612557 1.422314 11 O -0.582382 1.404211 12 O -0.500393 0.933209 13 O -0.482855 1.204762 14 O -0.437426 1.017480 15 O -0.414257 1.375203 16 O -0.409527 1.201306 17 O -0.385864 1.195934 18 O -0.364706 1.090251 19 O -0.328116 1.372484 20 O -0.313209 1.333312 21 O -0.299444 1.035156 22 O -0.205532 1.185796 23 V -0.017124 1.275038 24 V 0.087397 1.264704 25 V 0.097600 0.948878 26 V 0.139800 0.930342 27 V 0.141203 1.058701 28 V 0.153436 0.988358 29 V 0.168544 1.270956 30 V 0.173880 1.208492 31 V 0.194515 1.184334 32 V 0.212140 1.077969 33 V 0.234568 1.426862 34 V 0.256380 1.641175 35 V 0.269843 1.467278 36 V 0.342067 1.413737 37 V 0.408843 1.816891 38 V 0.482344 1.628667 39 V 0.487835 1.517353 40 V 0.530987 1.953164 41 V 0.552161 1.763389 42 V 0.582307 1.938803 43 V 0.586217 2.105715 44 V 0.601582 2.225959 45 V 0.608770 2.045200 46 V 0.637340 2.140570 47 V 0.643094 2.561096 48 V 0.648309 1.998610 49 V 0.661946 2.269299 50 V 0.724558 2.229430 51 V 0.734600 2.176065 52 V 0.765662 2.541334 53 V 0.833959 2.578662 54 V 0.850205 2.672076 55 V 0.851647 2.756090 56 V 0.865239 2.638328 57 V 0.876691 2.647826 58 V 0.909455 2.725627 59 V 0.912445 2.524927 60 V 0.943350 2.608253 61 V 0.952756 2.654225 62 V 0.964937 2.506187 63 V 1.063395 2.192707 64 V 1.066499 2.232599 65 V 1.086383 2.133434 66 V 1.166675 2.259353 67 V 1.250705 2.325935 68 V 1.345388 2.443791 69 V 1.385967 2.442050 70 V 1.410951 2.481215 71 V 1.508547 2.637333 72 V 1.517430 2.712479 73 V 1.579040 2.734150 74 V 1.598459 2.740599 75 V 1.703557 2.741516 76 V 1.727577 3.076543 77 V 1.852870 3.098411 78 V 1.861044 3.120630 79 V 1.902067 3.181367 80 V 1.933425 3.447955 81 V 1.943633 3.337667 82 V 2.007093 3.402679 83 V 2.036358 3.319209 84 V 2.054923 3.426176 85 V 2.181372 3.483694 86 V 2.187711 3.600045 87 V 2.226414 3.577574 88 V 2.238264 3.487619 89 V 2.327889 3.649279 90 V 2.383347 3.765106 91 V 2.389473 3.743285 92 V 2.520167 3.898567 93 V 2.530296 4.099423 94 V 2.559909 3.895266 95 V 2.609142 4.085079 96 V 2.679309 4.302262 97 V 2.691760 4.551848 98 V 2.744304 4.443033 99 V 2.945877 4.824369 100 V 3.174735 4.902199 101 V 4.099153 10.157247 102 V 4.160898 10.201422 103 V 4.172077 10.226269 104 V 4.373320 10.218025 105 V 4.386612 10.231049 106 V 4.602355 10.323976 Total kinetic energy from orbitals= 2.310695411436D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H8|ZWL115|25-Jan -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.11382588 69,1.4249563993,0.0644355501|C,0.1138257041,-1.4249561453,-0.064435615 4|C,1.2605082927,-0.7261554794,-0.1041700044|C,1.2605083906,0.72615560 38,0.1041701036|H,0.1160114022,2.506141074,0.1851473958|H,0.1160110943 ,-2.5061408067,-0.185147576|H,2.2111275126,-1.2273867841,-0.2726007914 |H,2.2111276743,1.2273867851,0.2726009045|C,-1.1952197888,-0.731395683 2,0.2399371907|H,-2.0370842372,-1.2720826209,-0.2083293984|H,-1.360979 0447,-0.7619617291,1.3306661763|C,-1.1952196967,0.7313960048,-0.239937 2144|H,-2.0370840557,1.2720830632,0.2083294564|H,-1.3609791346,0.76196 23184,-1.3306661774||Version=EM64W-G09RevD.01|State=1-A|HF=-233.418911 8|RMSD=1.887e-009|RMSF=3.497e-005|Dipole=-0.1485278,0.,0.|Quadrupole=1 .1531482,0.9061197,-2.0592679,0.,0.0000002,0.2984921|PG=C01 [X(C6H8)]| |@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:19:12 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\cyclohexadiene_2_freq_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1138258869,1.4249563993,0.0644355501 C,0,0.1138257041,-1.4249561453,-0.0644356154 C,0,1.2605082927,-0.7261554794,-0.1041700044 C,0,1.2605083906,0.7261556038,0.1041701036 H,0,0.1160114022,2.506141074,0.1851473958 H,0,0.1160110943,-2.5061408067,-0.185147576 H,0,2.2111275126,-1.2273867841,-0.2726007914 H,0,2.2111276743,1.2273867851,0.2726009045 C,0,-1.1952197888,-0.7313956832,0.2399371907 H,0,-2.0370842372,-1.2720826209,-0.2083293984 H,0,-1.3609790447,-0.7619617291,1.3306661763 C,0,-1.1952196967,0.7313960048,-0.2399372144 H,0,-2.0370840557,1.2720830632,0.2083294564 H,0,-1.3609791346,0.7619623184,-1.3306661774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3434 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5124 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3434 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5124 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4672 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1037 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5395 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1037 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.7942 calculate D2E/DX2 analytically ! ! A2 A(4,1,12) 120.4117 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 118.6742 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.7942 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 120.4117 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 118.6742 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7101 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.7185 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 118.5613 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.7101 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.7185 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 118.5613 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 110.8662 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 108.4327 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 111.9014 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9672 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9466 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5341 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.9014 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 110.8662 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.4327 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.9466 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5341 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9672 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -177.9115 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.9131 calculate D2E/DX2 analytically ! ! D3 D(12,1,4,3) -1.9464 calculate D2E/DX2 analytically ! ! D4 D(12,1,4,8) 176.8783 calculate D2E/DX2 analytically ! ! D5 D(4,1,12,9) 30.0967 calculate D2E/DX2 analytically ! ! D6 D(4,1,12,13) 153.24 calculate D2E/DX2 analytically ! ! D7 D(4,1,12,14) -90.8244 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,9) -153.8536 calculate D2E/DX2 analytically ! ! D9 D(5,1,12,13) -30.7103 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,14) 85.2253 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -177.9115 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 0.9131 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -1.9464 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 176.8783 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,10) 153.24 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,11) -90.8243 calculate D2E/DX2 analytically ! ! D17 D(3,2,9,12) 30.0967 calculate D2E/DX2 analytically ! ! D18 D(6,2,9,10) -30.7103 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,11) 85.2253 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,12) -153.8536 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -13.7801 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 167.3703 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 167.3703 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -11.4793 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,1) -42.2212 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,13) -165.8834 calculate D2E/DX2 analytically ! ! D27 D(2,9,12,14) 78.0592 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -165.8834 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 70.4545 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -45.6029 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 78.0592 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -45.6029 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -161.6604 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113826 1.424956 0.064436 2 6 0 0.113826 -1.424956 -0.064436 3 6 0 1.260508 -0.726155 -0.104170 4 6 0 1.260508 0.726156 0.104170 5 1 0 0.116011 2.506141 0.185147 6 1 0 0.116011 -2.506141 -0.185148 7 1 0 2.211128 -1.227387 -0.272601 8 1 0 2.211128 1.227387 0.272601 9 6 0 -1.195220 -0.731396 0.239937 10 1 0 -2.037084 -1.272083 -0.208329 11 1 0 -1.360979 -0.761962 1.330666 12 6 0 -1.195220 0.731396 -0.239937 13 1 0 -2.037084 1.272083 0.208329 14 1 0 -1.360979 0.761962 -1.330666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852825 0.000000 3 C 2.443479 1.343422 0.000000 4 C 1.343422 2.443479 1.467179 0.000000 5 H 1.087905 3.939013 3.441122 2.117730 0.000000 6 H 3.939013 1.087905 2.117730 3.441122 5.025942 7 H 3.398116 2.116847 1.087786 2.204985 4.305610 8 H 2.116847 3.398116 2.204985 1.087786 2.456089 9 C 2.528687 1.512372 2.479725 2.858932 3.493419 10 H 3.460467 2.161131 3.344100 3.868427 4.366419 11 H 2.925919 2.135631 2.988684 3.254379 3.764865 12 C 1.512372 2.528686 2.858931 2.479725 2.247164 13 H 2.161131 3.460467 3.868427 3.344100 2.481785 14 H 2.135631 2.925919 3.254379 2.988684 2.742508 6 7 8 9 10 6 H 0.000000 7 H 2.456089 0.000000 8 H 4.305610 2.514589 0.000000 9 C 2.247163 3.480216 3.929516 0.000000 10 H 2.481785 4.248933 4.952368 1.096367 0.000000 11 H 2.742508 3.942972 4.223382 1.103676 1.756658 12 C 3.493418 3.929516 3.480216 1.539493 2.173399 13 H 4.366419 4.952368 4.248933 2.173399 2.578058 14 H 3.764865 4.223382 3.942973 2.173566 2.419524 11 12 13 14 11 H 0.000000 12 C 2.173566 0.000000 13 H 2.419524 1.096367 0.000000 14 H 3.066763 1.103676 1.756658 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 0.113656 1.424956 0.064436 2 6 0 0.113654 -1.424956 -0.064436 3 6 0 1.260337 -0.726156 -0.104170 4 6 0 1.260338 0.726155 0.104170 5 1 0 0.115842 2.506141 0.185147 6 1 0 0.115839 -2.506141 -0.185148 7 1 0 2.210956 -1.227388 -0.272601 8 1 0 2.210957 1.227385 0.272601 9 6 0 -1.195391 -0.731395 0.239937 10 1 0 -2.037256 -1.272082 -0.208329 11 1 0 -1.361151 -0.761961 1.330666 12 6 0 -1.195390 0.731397 -0.239937 13 1 0 -2.037254 1.272084 0.208329 14 1 0 -1.361150 0.761963 -1.330666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552423 5.0402381 2.6738783 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214778253237 2.692776978815 0.121765540637 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 0.214778253237 2.692776978815 0.121765540637 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 0.214778253237 2.692776978815 0.121765540637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214778253237 2.692776978815 0.121765540637 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.214774625969 -2.692777233125 -0.121765668406 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 0.214774625969 -2.692777233125 -0.121765668406 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 0.214774625969 -2.692777233125 -0.121765668406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.214774625969 -2.692777233125 -0.121765668406 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.381691484407 -1.372236673518 -0.196852781800 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 2.381691484407 -1.372236673518 -0.196852781800 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 2.381691484407 -1.372236673518 -0.196852781800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.381691484407 -1.372236673518 -0.196852781800 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.381693341892 1.372233533436 0.196852964787 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 2.381693341892 1.372233533436 0.196852964787 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 2.381693341892 1.372233533436 0.196852964787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.381693341892 1.372233533436 0.196852964787 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.218909523691 4.735919910718 0.349877870113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.218909523691 4.735919910718 0.349877870113 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.218903169688 -4.735920144650 -0.349878214963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.218903169688 -4.735920144650 -0.349878214963 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.178100889387 -2.319427663370 -0.515140841546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 4.178100889387 -2.319427663370 -0.515140841546 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.178104021981 2.319422100685 0.515141050861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 4.178104021981 2.319422100685 0.515141050861 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.258962052486 -1.382136395693 0.453415577312 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 C9 Shell 26 SP 3 bf 70 - 73 -2.258962052486 -1.382136395693 0.453415577312 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 C9 Shell 27 SP 1 bf 74 - 77 -2.258962052486 -1.382136395693 0.453415577312 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.258962052486 -1.382136395693 0.453415577312 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.849855923589 -2.403885662016 -0.393685510552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.849855923589 -2.403885662016 -0.393685510552 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.572201685336 -1.439897660394 2.514594645237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.572201685336 -1.439897660394 2.514594645237 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.258960193809 1.382139284227 -0.453415626400 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 C12 Shell 34 SP 3 bf 89 - 92 -2.258960193809 1.382139284227 -0.453415626400 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 C12 Shell 35 SP 1 bf 93 - 96 -2.258960193809 1.382139284227 -0.453415626400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.258960193809 1.382139284227 -0.453415626400 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849852650879 2.403890717528 0.393685615840 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 -3.849852650879 2.403890717528 0.393685615840 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572200100201 1.439901436651 -2.514594651767 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 -2.572200100201 1.439901436651 -2.514594651767 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 218.5558712022 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: "H:\Transition_state\cyclohexadiene_2_freq_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911799 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -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= 7.70D+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= 7.60D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.13D-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= 4.34D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.53D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.72 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 -- -10.18493 -10.18473 -10.18130 -10.18130 -10.17876 Alpha occ. eigenvalues -- -10.17844 -0.83030 -0.73484 -0.73430 -0.61256 Alpha occ. eigenvalues -- -0.58238 -0.50039 -0.48285 -0.43743 -0.41426 Alpha occ. eigenvalues -- -0.40953 -0.38586 -0.36471 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29944 -0.20553 Alpha virt. eigenvalues -- -0.01712 0.08740 0.09760 0.13980 0.14120 Alpha virt. eigenvalues -- 0.15344 0.16854 0.17388 0.19451 0.21214 Alpha virt. eigenvalues -- 0.23457 0.25638 0.26984 0.34207 0.40884 Alpha virt. eigenvalues -- 0.48234 0.48783 0.53099 0.55216 0.58231 Alpha virt. eigenvalues -- 0.58622 0.60158 0.60877 0.63734 0.64309 Alpha virt. eigenvalues -- 0.64831 0.66195 0.72456 0.73460 0.76566 Alpha virt. eigenvalues -- 0.83396 0.85021 0.85165 0.86524 0.87669 Alpha virt. eigenvalues -- 0.90945 0.91244 0.94335 0.95276 0.96494 Alpha virt. eigenvalues -- 1.06340 1.06650 1.08638 1.16667 1.25070 Alpha virt. eigenvalues -- 1.34539 1.38597 1.41095 1.50855 1.51743 Alpha virt. eigenvalues -- 1.57904 1.59846 1.70356 1.72758 1.85287 Alpha virt. eigenvalues -- 1.86104 1.90207 1.93342 1.94363 2.00709 Alpha virt. eigenvalues -- 2.03636 2.05492 2.18137 2.18771 2.22641 Alpha virt. eigenvalues -- 2.23826 2.32789 2.38335 2.38947 2.52017 Alpha virt. eigenvalues -- 2.53030 2.55991 2.60914 2.67931 2.69176 Alpha virt. eigenvalues -- 2.74430 2.94588 3.17473 4.09915 4.16090 Alpha virt. eigenvalues -- 4.17208 4.37332 4.38661 4.60236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18473 -10.18130 -10.18130 -10.17876 1 1 C 1S 0.02274 -0.02484 0.69273 -0.69376 -0.11404 2 2S 0.00084 -0.00113 0.03446 -0.03451 -0.00614 3 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 4 2PY 0.00013 0.00001 -0.00011 0.00011 0.00021 5 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 6 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 7 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 8 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 9 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 10 4XX -0.00050 0.00047 -0.00638 0.00646 0.00087 11 4YY -0.00030 0.00034 -0.00646 0.00647 0.00094 12 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 13 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 14 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 15 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 16 2 C 1S 0.02274 0.02484 0.69193 0.69455 -0.11404 17 2S 0.00084 0.00113 0.03442 0.03455 -0.00614 18 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 19 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 20 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 21 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 22 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 23 3PY 0.00130 0.00170 -0.00188 -0.00162 0.00154 24 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 25 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 26 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 27 4ZZ -0.00041 -0.00031 -0.00664 -0.00666 0.00096 28 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 29 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 30 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 31 3 C 1S 0.00113 0.00184 0.11363 0.10152 0.69262 32 2S -0.00011 0.00020 0.00515 0.00470 0.03442 33 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 34 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 35 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 37 3PX -0.00016 0.00100 -0.00165 -0.00203 0.00130 38 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 39 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 40 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 42 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 43 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 44 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 45 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 46 4 C 1S 0.00113 -0.00184 0.11374 -0.10139 0.69263 47 2S -0.00011 -0.00020 0.00516 -0.00469 0.03442 48 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 49 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 50 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 51 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 52 3PX -0.00016 -0.00100 -0.00165 0.00203 0.00130 53 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 54 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 55 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 56 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 57 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 58 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 59 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 60 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 61 5 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 62 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 63 6 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 64 2S 0.00037 0.00020 0.00095 0.00109 0.00008 65 7 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 66 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 67 8 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 68 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 69 9 C 1S 0.70173 0.70185 -0.02281 -0.02499 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 72 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 73 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 74 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 75 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 76 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 77 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 85 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 86 11 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 87 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 88 12 C 1S 0.70174 -0.70183 -0.02284 0.02496 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 90 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 91 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 92 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 93 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 94 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 95 3PY -0.00112 -0.00207 0.00003 -0.00056 -0.00004 96 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 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 -- -10.17844 -0.83030 -0.73484 -0.73430 -0.61256 1 1 C 1S 0.10180 -0.09270 0.01522 -0.12678 -0.01447 2 2S 0.00550 0.17661 -0.02997 0.24688 0.02805 3 2PX 0.00014 0.01119 -0.10977 0.02209 0.16964 4 2PY -0.00014 -0.05460 0.01062 -0.02036 -0.00570 5 2PZ 0.00001 -0.00629 -0.01061 -0.00578 0.03166 6 3S -0.00799 0.11313 -0.02382 0.19780 0.04083 7 3PX -0.00095 -0.00119 -0.01981 -0.00002 0.04193 8 3PY 0.00295 -0.00358 0.00226 0.00033 -0.00747 9 3PZ 0.00020 -0.00043 -0.00184 -0.00085 0.00808 10 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 11 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 14 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 15 4YZ 0.00001 0.00157 0.00077 0.00205 -0.00182 16 2 C 1S -0.10181 -0.09270 0.01521 0.12678 0.01447 17 2S -0.00550 0.17661 -0.02997 -0.24688 -0.02805 18 2PX -0.00014 0.01119 -0.10977 -0.02209 -0.16964 19 2PY -0.00014 0.05460 -0.01062 -0.02036 -0.00570 20 2PZ 0.00001 0.00629 0.01061 -0.00578 0.03166 21 3S 0.00799 0.11313 -0.02382 -0.19780 -0.04083 22 3PX 0.00095 -0.00119 -0.01981 0.00002 -0.04193 23 3PY 0.00295 0.00358 -0.00226 0.00033 -0.00747 24 3PZ 0.00020 0.00043 0.00184 -0.00085 0.00808 25 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 26 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 27 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 28 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 29 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 30 4YZ -0.00001 0.00157 0.00077 -0.00205 0.00182 31 3 C 1S 0.69477 -0.09471 0.10589 0.07316 0.07803 32 2S 0.03505 0.18076 -0.20691 -0.14547 -0.15886 33 2PX -0.00018 -0.05349 -0.00088 0.06341 0.00986 34 2PY 0.00030 0.02015 -0.03760 0.08559 0.09618 35 2PZ 0.00005 0.00798 -0.00638 0.00082 0.01615 36 3S -0.01717 0.11807 -0.15158 -0.09249 -0.11539 37 3PX 0.00370 -0.00463 -0.00864 -0.01138 -0.02712 38 3PY -0.00300 0.00392 -0.00712 0.02165 0.03019 39 3PZ -0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 41 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 43 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 44 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 45 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 46 4 C 1S -0.69477 -0.09471 0.10589 -0.07316 -0.07803 47 2S -0.03505 0.18076 -0.20691 0.14547 0.15886 48 2PX 0.00018 -0.05349 -0.00088 -0.06341 -0.00986 49 2PY 0.00030 -0.02015 0.03760 0.08559 0.09618 50 2PZ 0.00005 -0.00798 0.00638 0.00082 0.01615 51 3S 0.01717 0.11807 -0.15159 0.09249 0.11539 52 3PX -0.00370 -0.00463 -0.00864 0.01138 0.02712 53 3PY -0.00300 -0.00392 0.00712 0.02165 0.03019 54 3PZ -0.00070 -0.00060 0.00036 0.00231 0.00820 55 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 56 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 57 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 58 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 59 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 60 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 61 5 H 1S -0.00006 0.03672 -0.00652 0.07587 0.00980 62 2S -0.00021 0.00378 -0.00151 0.01737 0.00454 63 6 H 1S 0.00006 0.03672 -0.00652 -0.07587 -0.00980 64 2S 0.00021 0.00378 -0.00151 -0.01737 -0.00454 65 7 H 1S -0.00029 0.03725 -0.06326 -0.04176 -0.07658 66 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 67 8 H 1S 0.00029 0.03725 -0.06326 0.04176 0.07658 68 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 69 9 C 1S 0.00186 -0.08896 -0.11096 0.06271 -0.10246 70 2S 0.00027 0.16571 0.21507 -0.12104 0.20647 71 2PX -0.00004 0.03691 -0.02491 -0.04250 -0.01910 72 2PY 0.00000 0.01990 0.04049 0.06396 -0.09803 73 2PZ -0.00001 -0.01383 -0.01053 0.00032 0.04016 74 3S -0.00313 0.13096 0.18363 -0.10489 0.20509 75 3PX -0.00096 0.00842 -0.01144 -0.00690 -0.00975 76 3PY -0.00038 0.00475 0.00568 0.01380 -0.03515 77 3PZ 0.00051 0.00131 -0.00140 -0.00217 0.01682 78 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00012 79 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 80 4ZZ 0.00003 -0.00287 0.00019 0.00082 0.00339 81 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 82 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 83 4YZ 0.00004 -0.00109 -0.00195 -0.00304 0.00533 84 10 H 1S 0.00007 0.04003 0.07234 -0.03992 0.09787 85 2S 0.00016 0.00579 0.01530 -0.00892 0.03810 86 11 H 1S 0.00009 0.04333 0.06716 -0.03748 0.09615 87 2S -0.00010 0.00153 0.01503 -0.00566 0.03501 88 12 C 1S -0.00186 -0.08896 -0.11096 -0.06271 0.10246 89 2S -0.00027 0.16571 0.21507 0.12104 -0.20647 90 2PX 0.00004 0.03691 -0.02491 0.04250 0.01910 91 2PY 0.00000 -0.01990 -0.04049 0.06396 -0.09803 92 2PZ -0.00001 0.01383 0.01053 0.00032 0.04016 93 3S 0.00313 0.13096 0.18363 0.10489 -0.20509 94 3PX 0.00096 0.00842 -0.01145 0.00690 0.00975 95 3PY -0.00038 -0.00475 -0.00568 0.01380 -0.03515 96 3PZ 0.00051 -0.00131 0.00140 -0.00217 0.01682 97 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00012 98 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 99 4ZZ -0.00003 -0.00287 0.00019 -0.00082 -0.00339 100 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 101 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 102 4YZ -0.00004 -0.00109 -0.00195 0.00304 -0.00533 103 13 H 1S -0.00007 0.04003 0.07234 0.03992 -0.09787 104 2S -0.00016 0.00579 0.01530 0.00892 -0.03810 105 14 H 1S -0.00009 0.04333 0.06716 0.03748 -0.09615 106 2S 0.00010 0.00153 0.01503 0.00566 -0.03501 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50039 -0.48285 -0.43743 -0.41426 1 1 C 1S -0.10330 -0.00586 -0.05685 0.03452 0.00302 2 2S 0.21141 0.01184 0.11853 -0.07091 -0.00601 3 2PX 0.00129 0.00206 -0.08361 -0.03745 0.27038 4 2PY 0.07477 0.20784 0.10820 -0.03180 -0.04619 5 2PZ 0.00629 0.02127 0.04346 0.07496 0.05637 6 3S 0.17234 0.02905 0.11525 -0.10355 -0.02992 7 3PX -0.00831 0.00590 -0.03555 -0.01073 0.08443 8 3PY 0.04482 0.06816 0.04811 -0.00748 -0.00278 9 3PZ 0.00378 0.00620 0.01987 0.03946 0.02421 10 4XX -0.00763 0.00299 -0.01061 0.00990 0.00255 11 4YY 0.00451 0.00144 0.00979 -0.00515 -0.00417 12 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00051 13 4XY 0.00054 0.00132 0.00227 0.00107 -0.00536 14 4XZ 0.00060 0.00044 -0.00314 -0.00206 -0.00206 15 4YZ 0.00167 0.00065 -0.00039 -0.00511 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-0.12672 0.60744 11 4YY 0.20358 -0.41012 0.35435 -0.05600 -0.49052 12 4ZZ -0.36932 -0.37171 -0.02401 0.08755 -0.19485 13 4XY -0.02915 -0.36396 -0.71651 0.67262 0.03177 14 4XZ 0.00996 -0.02172 -0.14008 0.04606 0.16759 15 4YZ 0.12063 -0.02325 0.00454 0.10212 -0.02275 16 2 C 1S 0.05537 -0.04872 0.01040 -0.00075 0.04237 17 2S 0.03649 0.17394 0.02897 0.20458 -0.07118 18 2PX -0.14499 0.26465 0.33607 0.40714 -0.19735 19 2PY -0.19867 0.19948 0.07909 0.19563 -0.08635 20 2PZ -0.01231 0.01307 -0.02644 -0.02096 0.00510 21 3S -2.46680 1.09170 0.24710 0.61988 -1.60186 22 3PX -0.07885 0.46431 1.06765 1.32626 0.20368 23 3PY -0.92954 0.43739 0.04504 -0.01372 -0.79263 24 3PZ -0.17277 0.04109 -0.09426 -0.26706 -0.12225 25 4XX -0.20726 0.69307 -0.20708 0.12672 -0.60744 26 4YY -0.20358 -0.41012 0.35434 0.05600 0.49052 27 4ZZ 0.36932 -0.37171 -0.02401 -0.08755 0.19485 28 4XY -0.02915 0.36396 0.71651 0.67262 0.03177 29 4XZ 0.00996 0.02172 0.14008 0.04606 0.16759 30 4YZ -0.12063 -0.02325 0.00454 -0.10212 0.02275 31 3 C 1S -0.04291 0.02458 0.02478 -0.00567 -0.06884 32 2S -0.17427 -0.14708 -0.12653 -0.13300 0.12428 33 2PX -0.12391 0.37519 0.23983 0.30240 -0.09644 34 2PY -0.13885 0.31745 0.01371 0.35995 0.04081 35 2PZ 0.01312 0.00282 -0.03283 0.01334 0.02552 36 3S 2.08560 -0.94221 -1.05520 0.01404 2.08138 37 3PX -1.34177 0.45169 0.44035 0.82549 -0.83734 38 3PY 0.04364 0.18378 0.47837 1.51755 0.76042 39 3PZ 0.14083 -0.05013 -0.03176 0.18303 0.17165 40 4XX 0.43865 -0.12544 -0.52421 -0.62330 -0.35823 41 4YY -0.18051 -0.18088 0.26199 0.51671 0.48578 42 4ZZ -0.31596 0.24976 0.17415 0.05152 -0.32924 43 4XY 0.20406 -0.44639 -0.15837 -0.51952 0.64378 44 4XZ -0.11657 0.06697 0.11399 -0.02472 0.09506 45 4YZ -0.03538 0.15352 0.02054 0.11120 0.10125 46 4 C 1S 0.04291 0.02458 0.02478 0.00567 0.06884 47 2S 0.17427 -0.14708 -0.12653 0.13300 -0.12428 48 2PX 0.12391 0.37518 0.23983 -0.30240 0.09644 49 2PY -0.13885 -0.31745 -0.01371 0.35995 0.04081 50 2PZ 0.01312 -0.00282 0.03283 0.01334 0.02552 51 3S -2.08560 -0.94220 -1.05520 -0.01404 -2.08138 52 3PX 1.34177 0.45169 0.44035 -0.82549 0.83734 53 3PY 0.04363 -0.18378 -0.47837 1.51755 0.76042 54 3PZ 0.14083 0.05013 0.03176 0.18303 0.17165 55 4XX -0.43865 -0.12544 -0.52421 0.62330 0.35823 56 4YY 0.18051 -0.18088 0.26199 -0.51671 -0.48578 57 4ZZ 0.31596 0.24976 0.17415 -0.05152 0.32924 58 4XY 0.20406 0.44639 0.15838 -0.51952 0.64378 59 4XZ -0.11657 -0.06697 -0.11399 -0.02472 0.09506 60 4YZ 0.03538 0.15352 0.02054 -0.11120 -0.10125 61 5 H 1S -0.14748 0.19999 -0.17508 0.03470 0.22471 62 2S 0.24565 -0.01992 0.08314 0.02743 0.03524 63 6 H 1S 0.14748 0.19999 -0.17508 -0.03470 -0.22471 64 2S -0.24565 -0.01992 0.08314 -0.02743 -0.03524 65 7 H 1S -0.07189 -0.08629 0.15633 -0.02824 0.29324 66 2S 0.27343 -0.03581 -0.10982 0.01452 0.08907 67 8 H 1S 0.07189 -0.08629 0.15633 0.02824 -0.29324 68 2S -0.27343 -0.03581 -0.10982 -0.01452 -0.08907 69 9 C 1S 0.02148 0.01301 -0.04022 -0.00248 -0.04092 70 2S -0.13741 -0.05111 0.06113 0.00514 -0.03381 71 2PX 0.10098 -0.07709 0.18142 0.12319 0.11872 72 2PY -0.24748 0.08388 -0.09259 -0.14710 -0.06037 73 2PZ 0.05291 0.02018 -0.04128 0.00256 -0.03273 74 3S 0.26059 -0.13229 0.78804 0.30378 1.33043 75 3PX 0.54868 -0.08307 0.40535 0.48224 0.35058 76 3PY -0.71821 -0.08254 -0.28734 -0.69063 -0.00583 77 3PZ 0.03661 -0.11138 -0.16006 0.06726 -0.17218 78 4XX 0.56407 0.12100 0.18354 0.33504 -0.04192 79 4YY -0.60460 -0.17978 -0.07491 -0.32350 0.06778 80 4ZZ 0.13381 0.13054 -0.18106 -0.00179 -0.12509 81 4XY -0.09420 0.18103 -0.34368 -0.14864 -0.35473 82 4XZ -0.09990 0.11270 -0.20298 -0.08920 -0.04024 83 4YZ 0.35737 -0.17962 0.05313 0.18041 0.00552 84 10 H 1S -0.10333 -0.08792 0.07744 -0.01838 0.04308 85 2S -0.03954 0.02016 0.02460 0.00965 -0.14335 86 11 H 1S -0.06626 -0.01483 0.01267 -0.03112 -0.01736 87 2S 0.02646 0.05407 0.02068 -0.00315 -0.02253 88 12 C 1S -0.02148 0.01301 -0.04022 0.00248 0.04092 89 2S 0.13741 -0.05111 0.06113 -0.00514 0.03381 90 2PX -0.10098 -0.07709 0.18142 -0.12319 -0.11872 91 2PY -0.24748 -0.08388 0.09259 -0.14710 -0.06037 92 2PZ 0.05291 -0.02018 0.04128 0.00256 -0.03273 93 3S -0.26059 -0.13229 0.78804 -0.30378 -1.33043 94 3PX -0.54868 -0.08306 0.40535 -0.48224 -0.35058 95 3PY -0.71821 0.08254 0.28734 -0.69063 -0.00583 96 3PZ 0.03661 0.11138 0.16006 0.06726 -0.17218 97 4XX -0.56407 0.12100 0.18354 -0.33505 0.04192 98 4YY 0.60460 -0.17978 -0.07491 0.32350 -0.06778 99 4ZZ -0.13381 0.13054 -0.18106 0.00179 0.12509 100 4XY -0.09419 -0.18103 0.34368 -0.14864 -0.35473 101 4XZ -0.09990 -0.11270 0.20298 -0.08920 -0.04024 102 4YZ -0.35737 -0.17962 0.05313 -0.18041 -0.00552 103 13 H 1S 0.10333 -0.08792 0.07744 0.01838 -0.04308 104 2S 0.03954 0.02016 0.02460 -0.00965 0.14335 105 14 H 1S 0.06626 -0.01483 0.01267 0.03112 0.01736 106 2S -0.02646 0.05407 0.02068 0.00315 0.02253 101 102 103 104 105 V V V V V Eigenvalues -- 4.09915 4.16090 4.17208 4.37332 4.38661 1 1 C 1S -0.15428 -0.29763 -0.15020 -0.26761 -0.04993 2 2S 1.08297 1.85272 0.85744 1.52949 0.18199 3 2PX 0.09422 0.00877 -0.16060 -0.03695 -0.17071 4 2PY -0.06779 0.04937 0.06609 0.14306 0.07326 5 2PZ -0.00089 0.01149 -0.00391 0.01664 -0.01548 6 3S 0.22244 0.87005 0.68208 1.81941 0.47898 7 3PX -0.00201 0.00410 0.24109 -0.06705 0.25751 8 3PY 0.02903 -0.03266 -0.14473 -0.44801 -0.17136 9 3PZ -0.01190 -0.00615 -0.02046 -0.08183 0.02368 10 4XX -0.52903 -1.15407 -0.59310 -1.26196 -0.25505 11 4YY -0.60152 -1.15786 -0.61151 -1.03233 -0.19082 12 4ZZ -0.59634 -1.15497 -0.55069 -1.00185 -0.15762 13 4XY -0.04325 0.03132 0.15120 0.00857 0.14815 14 4XZ 0.00964 -0.00202 0.02214 -0.02880 0.01506 15 4YZ 0.00281 -0.00713 0.03444 -0.01930 -0.00299 16 2 C 1S -0.15428 0.29763 -0.15020 -0.26761 0.04993 17 2S 1.08297 -1.85272 0.85744 1.52949 -0.18199 18 2PX 0.09422 -0.00877 -0.16060 -0.03695 0.17071 19 2PY 0.06779 0.04937 -0.06609 -0.14306 0.07326 20 2PZ 0.00089 0.01149 0.00391 -0.01664 -0.01548 21 3S 0.22244 -0.87005 0.68208 1.81941 -0.47899 22 3PX -0.00201 -0.00410 0.24109 -0.06705 -0.25751 23 3PY -0.02903 -0.03266 0.14473 0.44801 -0.17136 24 3PZ 0.01190 -0.00615 0.02046 0.08183 0.02368 25 4XX -0.52903 1.15407 -0.59310 -1.26196 0.25505 26 4YY -0.60152 1.15786 -0.61151 -1.03233 0.19082 27 4ZZ -0.59634 1.15497 -0.55070 -1.00185 0.15762 28 4XY 0.04325 0.03132 -0.15120 -0.00857 0.14815 29 4XZ -0.00964 -0.00202 -0.02214 0.02880 0.01506 30 4YZ 0.00281 0.00713 0.03444 -0.01930 0.00299 31 3 C 1S -0.27957 0.13920 0.17583 0.08566 -0.24335 32 2S 1.84316 -0.90974 -0.92965 -0.44099 1.43553 33 2PX -0.00400 0.10342 -0.15544 -0.14673 0.11657 34 2PY 0.04557 0.14527 -0.06797 -0.10159 -0.06256 35 2PZ 0.00596 0.00228 0.00573 0.00664 -0.03070 36 3S 0.62348 -0.41009 -0.88286 -0.77957 1.70188 37 3PX 0.03372 0.00601 0.25703 0.25138 -0.31461 38 3PY -0.02299 -0.16192 0.04601 0.03358 0.16266 39 3PZ -0.00464 -0.00352 -0.04070 -0.03647 0.05837 40 4XX -1.12470 0.42553 0.75075 0.44631 -1.00290 41 4YY -0.99207 0.60430 0.59810 0.35775 -1.16259 42 4ZZ -1.07997 0.55322 0.67264 0.29691 -0.90429 43 4XY 0.00406 -0.05640 0.08097 0.12156 -0.10927 44 4XZ 0.00988 -0.00128 -0.00350 -0.01640 -0.01257 45 4YZ 0.02029 0.02238 -0.02345 -0.01152 -0.02996 46 4 C 1S -0.27957 -0.13920 0.17583 0.08566 0.24335 47 2S 1.84316 0.90974 -0.92965 -0.44100 -1.43553 48 2PX -0.00400 -0.10342 -0.15544 -0.14673 -0.11657 49 2PY -0.04557 0.14527 0.06797 0.10159 -0.06256 50 2PZ -0.00596 0.00228 -0.00573 -0.00664 -0.03070 51 3S 0.62348 0.41009 -0.88286 -0.77957 -1.70188 52 3PX 0.03372 -0.00601 0.25703 0.25138 0.31461 53 3PY 0.02299 -0.16192 -0.04601 -0.03358 0.16266 54 3PZ 0.00464 -0.00352 0.04070 0.03647 0.05837 55 4XX -1.12470 -0.42553 0.75075 0.44631 1.00290 56 4YY -0.99207 -0.60430 0.59810 0.35775 1.16259 57 4ZZ -1.07997 -0.55322 0.67264 0.29691 0.90429 58 4XY -0.00406 -0.05640 -0.08097 -0.12156 -0.10927 59 4XZ -0.00988 -0.00128 0.00350 0.01640 -0.01257 60 4YZ 0.02029 -0.02238 -0.02345 -0.01152 0.02996 61 5 H 1S 0.07925 0.12056 0.07725 0.08243 0.02682 62 2S -0.12297 -0.22116 -0.09182 -0.12077 -0.00691 63 6 H 1S 0.07925 -0.12056 0.07725 0.08243 -0.02682 64 2S -0.12297 0.22116 -0.09182 -0.12077 0.00692 65 7 H 1S 0.12887 -0.05296 -0.06418 -0.03155 0.06775 66 2S -0.24042 0.07151 0.06769 0.04224 -0.14237 67 8 H 1S 0.12887 0.05296 -0.06418 -0.03155 -0.06775 68 2S -0.24042 -0.07151 0.06769 0.04224 0.14237 69 9 C 1S -0.09191 0.10200 -0.27304 0.21542 0.24992 70 2S 0.56317 -0.45029 1.48949 -1.14866 -1.36333 71 2PX 0.04826 -0.04788 -0.01423 0.08871 0.02109 72 2PY 0.00808 0.06555 0.01958 -0.02436 0.06189 73 2PZ -0.00276 0.02213 -0.01155 -0.00907 -0.02086 74 3S 0.30150 -0.59270 1.05813 -1.36822 -1.65949 75 3PX -0.09421 0.02882 -0.00746 -0.27258 0.00209 76 3PY -0.08629 -0.16058 -0.09272 0.05030 -0.12200 77 3PZ -0.07186 -0.04357 0.03895 -0.06544 0.01081 78 4XX -0.31996 0.24243 -1.00315 0.93033 0.91202 79 4YY -0.31033 0.37273 -0.91094 0.77939 1.07320 80 4ZZ -0.35879 0.38363 -1.05702 0.78616 0.94054 81 4XY -0.04584 0.07323 -0.03006 -0.10510 -0.00159 82 4XZ -0.01902 0.03494 -0.02544 -0.04736 0.00440 83 4YZ -0.00738 -0.03448 -0.03372 0.07517 -0.06840 84 10 H 1S 0.02291 -0.02419 0.08230 -0.04595 -0.02847 85 2S -0.15980 0.08202 -0.26722 0.14748 0.26722 86 11 H 1S 0.06573 -0.01928 0.09780 0.00337 -0.02177 87 2S -0.10001 0.17779 -0.32731 0.21309 0.29338 88 12 C 1S -0.09191 -0.10200 -0.27304 0.21542 -0.24992 89 2S 0.56317 0.45030 1.48949 -1.14866 1.36334 90 2PX 0.04826 0.04788 -0.01423 0.08871 -0.02109 91 2PY -0.00808 0.06555 -0.01958 0.02436 0.06189 92 2PZ 0.00276 0.02213 0.01155 0.00907 -0.02086 93 3S 0.30150 0.59270 1.05813 -1.36822 1.65949 94 3PX -0.09421 -0.02882 -0.00746 -0.27258 -0.00209 95 3PY 0.08629 -0.16058 0.09272 -0.05030 -0.12200 96 3PZ 0.07186 -0.04357 -0.03895 0.06544 0.01081 97 4XX -0.31996 -0.24243 -1.00315 0.93033 -0.91202 98 4YY -0.31033 -0.37273 -0.91094 0.77939 -1.07320 99 4ZZ -0.35879 -0.38363 -1.05702 0.78616 -0.94054 100 4XY 0.04584 0.07323 0.03006 0.10510 -0.00159 101 4XZ 0.01902 0.03494 0.02544 0.04736 0.00440 102 4YZ -0.00738 0.03448 -0.03372 0.07517 0.06840 103 13 H 1S 0.02291 0.02419 0.08230 -0.04595 0.02847 104 2S -0.15980 -0.08202 -0.26722 0.14748 -0.26722 105 14 H 1S 0.06573 0.01928 0.09780 0.00337 0.02177 106 2S -0.10001 -0.17779 -0.32731 0.21309 -0.29338 106 V Eigenvalues -- 4.60236 1 1 C 1S -0.16090 2 2S 0.92133 3 2PX -0.09237 4 2PY 0.11551 5 2PZ 0.00897 6 3S 1.89120 7 3PX -0.06218 8 3PY -0.49175 9 3PZ -0.07190 10 4XX -0.91520 11 4YY -0.65589 12 4ZZ -0.57217 13 4XY 0.01869 14 4XZ -0.06598 15 4YZ 0.00213 16 2 C 1S 0.16090 17 2S -0.92133 18 2PX 0.09237 19 2PY 0.11551 20 2PZ 0.00897 21 3S -1.89120 22 3PX 0.06218 23 3PY -0.49175 24 3PZ -0.07190 25 4XX 0.91520 26 4YY 0.65589 27 4ZZ 0.57217 28 4XY 0.01869 29 4XZ -0.06598 30 4YZ -0.00213 31 3 C 1S -0.20178 32 2S 1.09511 33 2PX 0.15660 34 2PY -0.02341 35 2PZ -0.01225 36 3S 2.07930 37 3PX -0.55710 38 3PY 0.36119 39 3PZ 0.08312 40 4XX -0.86502 41 4YY -1.01216 42 4ZZ -0.71536 43 4XY -0.14872 44 4XZ -0.00526 45 4YZ -0.04613 46 4 C 1S 0.20178 47 2S -1.09511 48 2PX -0.15660 49 2PY -0.02341 50 2PZ -0.01225 51 3S -2.07930 52 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0.00384 45 4YZ 0.00533 46 4 C 1S 1.99184 47 2S 0.70865 48 2PX 0.75975 49 2PY 0.73305 50 2PZ 0.57772 51 3S 0.50234 52 3PX 0.20189 53 3PY 0.20062 54 3PZ 0.43062 55 4XX 0.01005 56 4YY 0.00173 57 4ZZ -0.02346 58 4XY 0.01196 59 4XZ 0.00384 60 4YZ 0.00533 61 5 H 1S 0.53225 62 2S 0.34175 63 6 H 1S 0.53225 64 2S 0.34175 65 7 H 1S 0.53342 66 2S 0.34384 67 8 H 1S 0.53342 68 2S 0.34384 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70620 72 2PY 0.69367 73 2PZ 0.71188 74 3S 0.59795 75 3PX 0.30107 76 3PY 0.25602 77 3PZ 0.33247 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.53050 85 2S 0.32997 86 11 H 1S 0.52573 87 2S 0.32477 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70620 91 2PY 0.69367 92 2PZ 0.71188 93 3S 0.59795 94 3PX 0.30107 95 3PY 0.25602 96 3PZ 0.33247 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.53050 104 2S 0.32997 105 14 H 1S 0.52573 106 2S 0.32477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934321 -0.039854 -0.032218 0.665066 0.361427 0.000278 2 C -0.039854 4.934321 0.665066 -0.032218 0.000278 0.361427 3 C -0.032218 0.665066 4.826569 0.435992 0.005069 -0.035831 4 C 0.665066 -0.032218 0.435992 4.826569 -0.035831 0.005069 5 H 0.361427 0.000278 0.005069 -0.035831 0.600692 0.000013 6 H 0.000278 0.361427 -0.035831 0.005069 0.000013 0.600692 7 H 0.005824 -0.050008 0.361578 -0.047874 -0.000167 -0.008027 8 H -0.050008 0.005824 -0.047874 0.361578 -0.008027 -0.000167 9 C -0.028061 0.371964 -0.035432 -0.027359 0.003777 -0.051510 10 H 0.003801 -0.029593 0.003141 0.000777 -0.000140 -0.004159 11 H 0.001472 -0.041261 -0.007365 0.003806 0.000035 0.002541 12 C 0.371964 -0.028061 -0.027359 -0.035432 -0.051510 0.003777 13 H -0.029593 0.003801 0.000777 0.003141 -0.004159 -0.000140 14 H -0.041261 0.001472 0.003806 -0.007365 0.002541 0.000035 7 8 9 10 11 12 1 C 0.005824 -0.050008 -0.028061 0.003801 0.001472 0.371964 2 C -0.050008 0.005824 0.371964 -0.029593 -0.041261 -0.028061 3 C 0.361578 -0.047874 -0.035432 0.003141 -0.007365 -0.027359 4 C -0.047874 0.361578 -0.027359 0.000777 0.003806 -0.035432 5 H -0.000167 -0.008027 0.003777 -0.000140 0.000035 -0.051510 6 H -0.008027 -0.000167 -0.051510 -0.004159 0.002541 0.003777 7 H 0.614956 -0.005097 0.006478 -0.000148 -0.000178 -0.000093 8 H -0.005097 0.614956 -0.000093 0.000009 0.000007 0.006478 9 C 0.006478 -0.000093 5.031022 0.364905 0.359883 0.372951 10 H -0.000148 0.000009 0.364905 0.599605 -0.037744 -0.032919 11 H -0.000178 0.000007 0.359883 -0.037744 0.606487 -0.036906 12 C -0.000093 0.006478 0.372951 -0.032919 -0.036906 5.031022 13 H 0.000009 -0.000148 -0.032919 -0.000082 -0.006981 0.364905 14 H 0.000007 -0.000178 -0.036906 -0.006981 0.006700 0.359883 13 14 1 C -0.029593 -0.041261 2 C 0.003801 0.001472 3 C 0.000777 0.003806 4 C 0.003141 -0.007365 5 H -0.004159 0.002541 6 H -0.000140 0.000035 7 H 0.000009 0.000007 8 H -0.000148 -0.000178 9 C -0.032919 -0.036906 10 H -0.000082 -0.006981 11 H -0.006981 0.006700 12 C 0.364905 0.359883 13 H 0.599605 -0.037744 14 H -0.037744 0.606487 Mulliken charges: 1 1 C -0.123157 2 C -0.123157 3 C -0.115920 4 C -0.115920 5 H 0.126004 6 H 0.126004 7 H 0.122741 8 H 0.122741 9 C -0.298701 10 H 0.139530 11 H 0.149503 12 C -0.298701 13 H 0.139530 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002846 2 C 0.002846 3 C 0.006822 4 C 0.006822 9 C -0.009668 12 C -0.009668 APT charges: 1 1 C -0.029433 2 C -0.029433 3 C 0.000931 4 C 0.000931 5 H -0.002487 6 H -0.002487 7 H 0.001367 8 H 0.001367 9 C 0.103951 10 H -0.030998 11 H -0.043330 12 C 0.103951 13 H -0.030998 14 H -0.043330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031921 2 C -0.031921 3 C 0.002298 4 C 0.002298 9 C 0.029623 12 C 0.029623 Electronic spatial extent (au): = 508.2618 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= -34.2376 YY= -34.5699 ZZ= -38.5585 XY= 0.0000 XZ= 0.0000 YZ= 0.4015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5510 YY= 1.2188 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= 0.4015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8026 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2122 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6599 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9326 YYYY= -295.4304 ZZZZ= -60.8342 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1326 ZZZX= 0.0000 ZZZY= -1.8317 XXYY= -102.0995 XXZZ= -65.2341 YYZZ= -67.0402 XXYZ= 2.9967 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185558712022D+02 E-N=-9.769005340535D+02 KE= 2.310695412242D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184929 15.882062 2 O -10.184725 15.887380 3 O -10.181299 15.879035 4 O -10.181295 15.879195 5 O -10.178760 15.878828 6 O -10.178444 15.886181 7 O -0.830301 1.419565 8 O -0.734838 1.480537 9 O -0.734296 1.570572 10 O -0.612557 1.422314 11 O -0.582382 1.404211 12 O -0.500393 0.933209 13 O -0.482855 1.204762 14 O -0.437426 1.017480 15 O -0.414257 1.375203 16 O -0.409527 1.201306 17 O -0.385864 1.195934 18 O -0.364706 1.090251 19 O -0.328116 1.372484 20 O -0.313209 1.333312 21 O -0.299444 1.035156 22 O -0.205532 1.185796 23 V -0.017124 1.275038 24 V 0.087397 1.264704 25 V 0.097600 0.948878 26 V 0.139800 0.930342 27 V 0.141203 1.058701 28 V 0.153436 0.988358 29 V 0.168544 1.270956 30 V 0.173880 1.208492 31 V 0.194515 1.184334 32 V 0.212140 1.077969 33 V 0.234568 1.426862 34 V 0.256380 1.641175 35 V 0.269843 1.467278 36 V 0.342067 1.413737 37 V 0.408842 1.816891 38 V 0.482344 1.628667 39 V 0.487835 1.517353 40 V 0.530987 1.953164 41 V 0.552161 1.763389 42 V 0.582307 1.938803 43 V 0.586217 2.105715 44 V 0.601582 2.225959 45 V 0.608770 2.045200 46 V 0.637340 2.140570 47 V 0.643094 2.561096 48 V 0.648309 1.998610 49 V 0.661946 2.269299 50 V 0.724558 2.229430 51 V 0.734600 2.176065 52 V 0.765662 2.541334 53 V 0.833959 2.578662 54 V 0.850205 2.672076 55 V 0.851647 2.756090 56 V 0.865239 2.638328 57 V 0.876691 2.647826 58 V 0.909455 2.725627 59 V 0.912445 2.524927 60 V 0.943350 2.608253 61 V 0.952756 2.654224 62 V 0.964937 2.506187 63 V 1.063395 2.192707 64 V 1.066499 2.232599 65 V 1.086383 2.133434 66 V 1.166675 2.259353 67 V 1.250705 2.325935 68 V 1.345388 2.443791 69 V 1.385967 2.442050 70 V 1.410951 2.481215 71 V 1.508547 2.637333 72 V 1.517430 2.712479 73 V 1.579040 2.734150 74 V 1.598459 2.740599 75 V 1.703557 2.741516 76 V 1.727577 3.076543 77 V 1.852870 3.098411 78 V 1.861044 3.120630 79 V 1.902067 3.181367 80 V 1.933425 3.447955 81 V 1.943633 3.337667 82 V 2.007093 3.402679 83 V 2.036358 3.319209 84 V 2.054923 3.426176 85 V 2.181372 3.483694 86 V 2.187711 3.600045 87 V 2.226414 3.577574 88 V 2.238264 3.487619 89 V 2.327889 3.649279 90 V 2.383347 3.765106 91 V 2.389473 3.743285 92 V 2.520167 3.898567 93 V 2.530296 4.099423 94 V 2.559909 3.895266 95 V 2.609142 4.085079 96 V 2.679309 4.302262 97 V 2.691760 4.551848 98 V 2.744304 4.443033 99 V 2.945877 4.824369 100 V 3.174735 4.902199 101 V 4.099153 10.157247 102 V 4.160898 10.201422 103 V 4.172077 10.226269 104 V 4.373320 10.218025 105 V 4.386612 10.231049 106 V 4.602355 10.323976 Total kinetic energy from orbitals= 2.310695412242D+02 Exact polarizability: 69.206 0.000 69.204 0.000 1.589 34.743 Approx polarizability: 105.004 0.000 105.308 0.000 2.456 51.104 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 --- -10.8433 -7.8388 -0.0006 -0.0004 0.0002 5.3726 Low frequencies --- 189.3506 301.2156 480.9640 Diagonal vibrational polarizability: 0.9943156 1.1415397 3.9879293 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 -- 189.3504 301.2151 480.9639 Red. masses -- 1.7773 2.2137 2.7313 Frc consts -- 0.0375 0.1183 0.3723 IR Inten -- 0.5318 0.7607 5.2708 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 2 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 3 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 4 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 5 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 6 1 0.06 -0.03 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 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 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 10 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 11 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 12 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 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 -- 519.5361 572.6149 674.8333 Red. masses -- 2.1600 5.4072 1.2803 Frc consts -- 0.3435 1.0446 0.3435 IR Inten -- 0.2290 0.1702 51.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 2 6 0.03 0.00 0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 3 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 4 6 0.00 -0.02 0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 5 1 0.01 -0.02 0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 6 1 0.01 0.02 -0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 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 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 10 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 11 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 12 6 -0.01 0.02 -0.01 0.19 0.06 0.03 -0.02 0.04 0.01 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 -- 765.3042 781.7012 858.7938 Red. masses -- 1.6611 1.4975 3.3453 Frc consts -- 0.5732 0.5392 1.4537 IR Inten -- 8.0538 0.7950 0.5485 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 2 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 3 6 -0.09 0.06 0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 4 6 0.09 0.06 0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 5 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 6 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 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 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 10 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 11 1 0.22 0.42 -0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 12 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 -0.16 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 -- 937.9678 971.2988 972.6143 Red. masses -- 2.2696 2.7545 1.3134 Frc consts -- 1.1765 1.5311 0.7320 IR Inten -- 5.3727 0.6543 2.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 2 6 0.08 -0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 3 6 0.05 0.04 -0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 4 6 -0.05 0.04 -0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 5 1 -0.23 -0.15 -0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 6 1 0.23 -0.15 -0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 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 6 -0.15 0.05 0.03 0.03 -0.09 0.04 0.03 0.02 0.00 10 1 -0.33 0.34 0.05 0.11 -0.19 0.02 0.02 0.08 -0.05 11 1 -0.13 0.16 0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 12 6 0.15 0.05 0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 13 1 0.33 0.34 0.05 0.11 0.19 -0.02 -0.02 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 -- 989.3036 1012.6362 1053.4623 Red. masses -- 1.2516 3.2646 1.9987 Frc consts -- 0.7217 1.9724 1.3069 IR Inten -- 0.0433 2.6551 1.1105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 2 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 3 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 4 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 5 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 6 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 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 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 10 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 11 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 12 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 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 -- 1078.0725 1182.6128 1201.2036 Red. masses -- 1.7038 1.0322 1.1379 Frc consts -- 1.1667 0.8506 0.9673 IR Inten -- 2.0206 0.0089 4.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 2 6 0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 3 6 0.01 0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 0.16 0.05 -0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 6 1 0.16 -0.05 0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 7 1 0.15 0.34 -0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 0.15 -0.34 0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 6 -0.06 0.13 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 10 1 -0.18 0.38 -0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 11 1 -0.21 0.26 -0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 12 6 -0.06 -0.13 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 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 -- 1213.4813 1280.9462 1369.8416 Red. masses -- 1.1003 1.2141 1.2873 Frc consts -- 0.9546 1.1738 1.4232 IR Inten -- 0.9287 5.0300 0.5183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 2 6 0.04 0.03 0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 3 6 -0.02 -0.03 0.01 0.04 0.01 0.00 0.02 0.04 0.01 4 6 0.02 -0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 5 1 -0.53 0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 6 1 0.53 0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 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 6 0.00 0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 10 1 -0.05 0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 -0.03 11 1 0.05 -0.07 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 12 6 0.00 0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 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 -- 1379.4914 1418.4800 1456.0864 Red. masses -- 1.5663 1.5846 1.6793 Frc consts -- 1.7562 1.8785 2.0977 IR Inten -- 2.7562 1.4601 0.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 2 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 3 6 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 4 6 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 5 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 6 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 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 6 -0.05 0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 10 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 11 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 12 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 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 -- 1499.0793 1510.6219 1659.1272 Red. masses -- 1.0805 1.1067 7.0616 Frc consts -- 1.4306 1.4880 11.4529 IR Inten -- 1.7461 2.1596 1.6140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 5 1 0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 6 1 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 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 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 10 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 11 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 -0.10 0.03 -0.01 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 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 -- 1723.9788 2979.6282 2990.8097 Red. masses -- 5.3587 1.0749 1.0700 Frc consts -- 9.3838 5.6226 5.6389 IR Inten -- 0.5250 14.8418 63.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 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 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 10 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 11 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 12 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 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 -- 3075.6467 3075.9906 3165.9205 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0873 6.0541 6.3995 IR Inten -- 25.3307 42.0197 0.1930 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 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 5 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 6 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 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 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 10 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 11 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 12 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 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 0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.0260 3187.5030 3196.8509 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4413 6.5635 6.6152 IR Inten -- 7.3610 58.2775 23.4905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 2 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 3 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 5 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 6 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 7 1 -0.35 0.19 0.06 -0.37 0.19 0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 0.37 0.19 0.07 0.50 0.27 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 357.00389 358.06666 674.95264 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00104 Z 0.00000 -0.00104 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24261 0.24189 0.12833 Rotational constants (GHZ): 5.05524 5.04024 2.67388 Zero-point vibrational energy 322393.6 (Joules/Mol) 77.05391 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.43 433.38 692.00 747.50 823.86 (Kelvin) 970.93 1101.10 1124.69 1235.61 1349.52 1397.48 1399.37 1423.39 1456.96 1515.70 1551.10 1701.51 1728.26 1745.93 1842.99 1970.89 1984.78 2040.87 2094.98 2156.84 2173.45 2387.11 2480.42 4287.02 4303.10 4425.16 4425.66 4555.05 4565.27 4586.10 4599.55 Zero-point correction= 0.122793 (Hartree/Particle) Thermal correction to Energy= 0.127971 Thermal correction to Enthalpy= 0.128915 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296119 Sum of electronic and thermal Energies= -233.290941 Sum of electronic and thermal Enthalpies= -233.289997 Sum of electronic and thermal Free Energies= -233.324376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.303 19.963 72.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.525 14.002 7.342 Vibration 1 0.633 1.855 2.234 Vibration 2 0.693 1.671 1.410 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.207 0.611 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328473D-43 -43.483500 -100.124459 Total V=0 0.993895D+13 12.997340 29.927482 Vib (Bot) 0.110943D-55 -55.954901 -128.840922 Vib (Bot) 1 0.105723D+01 0.024171 0.055655 Vib (Bot) 2 0.630933D+00 -0.200017 -0.460556 Vib (Bot) 3 0.347445D+00 -0.459114 -1.057150 Vib (Bot) 4 0.310821D+00 -0.507490 -1.168539 Vib (Bot) 5 0.268082D+00 -0.571733 -1.316463 Vib (V=0) 0.335691D+01 0.525939 1.211020 Vib (V=0) 1 0.166951D+01 0.222588 0.512527 Vib (V=0) 2 0.130503D+01 0.115621 0.266228 Vib (V=0) 3 0.110887D+01 0.044879 0.103338 Vib (V=0) 4 0.108874D+01 0.036922 0.085017 Vib (V=0) 5 0.106733D+01 0.028300 0.065164 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105148D+06 5.021801 11.563125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055716 -0.000025536 -0.000016899 2 6 0.000055728 0.000025518 0.000016903 3 6 -0.000086994 -0.000060562 -0.000004307 4 6 -0.000086999 0.000060557 0.000004303 5 1 -0.000018818 -0.000011409 -0.000008673 6 1 -0.000018813 0.000011408 0.000008673 7 1 -0.000010365 0.000024461 0.000000267 8 1 -0.000010366 -0.000024460 -0.000000267 9 6 0.000038147 -0.000080225 0.000022899 10 1 0.000009548 -0.000007442 -0.000003128 11 1 0.000012757 -0.000003376 -0.000019407 12 6 0.000038130 0.000080276 -0.000022905 13 1 0.000009559 0.000007433 0.000003132 14 1 0.000012769 0.000003358 0.000019411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086999 RMS 0.000034975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092977 RMS 0.000024090 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 0.00707 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09377 0.10157 Eigenvalues --- 0.11040 0.11483 0.12465 0.12500 0.18101 Eigenvalues --- 0.18335 0.20182 0.25986 0.27265 0.28411 Eigenvalues --- 0.31770 0.31905 0.32926 0.33641 0.33921 Eigenvalues --- 0.35726 0.35760 0.35860 0.35906 0.56485 Eigenvalues --- 0.57579 Angle between quadratic step and forces= 69.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025351 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53870 -0.00009 0.00000 -0.00019 -0.00019 2.53851 R2 2.05584 -0.00001 0.00000 -0.00003 -0.00003 2.05581 R3 2.85797 -0.00006 0.00000 -0.00018 -0.00018 2.85779 R4 2.53870 -0.00009 0.00000 -0.00019 -0.00019 2.53851 R5 2.05584 -0.00001 0.00000 -0.00003 -0.00003 2.05581 R6 2.85797 -0.00006 0.00000 -0.00018 -0.00018 2.85779 R7 2.77257 0.00002 0.00000 0.00007 0.00007 2.77264 R8 2.05562 -0.00002 0.00000 -0.00005 -0.00005 2.05557 R9 2.05562 -0.00002 0.00000 -0.00005 -0.00005 2.05557 R10 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08564 -0.00002 0.00000 -0.00007 -0.00007 2.08557 R12 2.90922 0.00007 0.00000 0.00033 0.00033 2.90955 R13 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08564 -0.00002 0.00000 -0.00007 -0.00007 2.08557 A1 2.10826 0.00003 0.00000 0.00023 0.00023 2.10848 A2 2.10158 -0.00003 0.00000 -0.00007 -0.00007 2.10151 A3 2.07126 -0.00001 0.00000 -0.00015 -0.00015 2.07111 A4 2.10826 0.00003 0.00000 0.00023 0.00023 2.10848 A5 2.10158 -0.00003 0.00000 -0.00007 -0.00007 2.10151 A6 2.07126 -0.00001 0.00000 -0.00015 -0.00015 2.07111 A7 2.10679 0.00002 0.00000 0.00010 0.00010 2.10689 A8 2.10694 0.00000 0.00000 0.00015 0.00015 2.10709 A9 2.06929 -0.00003 0.00000 -0.00025 -0.00025 2.06903 A10 2.10679 0.00002 0.00000 0.00010 0.00010 2.10689 A11 2.10694 0.00000 0.00000 0.00015 0.00015 2.10709 A12 2.06929 -0.00003 0.00000 -0.00025 -0.00025 2.06903 A13 1.93498 -0.00001 0.00000 -0.00009 -0.00009 1.93489 A14 1.89251 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.95305 0.00000 0.00000 0.00012 0.00012 1.95317 A16 1.84948 0.00000 0.00000 0.00004 0.00004 1.84951 A17 1.91893 0.00001 0.00000 -0.00004 -0.00004 1.91889 A18 1.91173 0.00000 0.00000 0.00001 0.00001 1.91174 A19 1.95305 0.00000 0.00000 0.00012 0.00012 1.95317 A20 1.93498 -0.00001 0.00000 -0.00009 -0.00009 1.93489 A21 1.89251 0.00000 0.00000 -0.00004 -0.00004 1.89247 A22 1.91893 0.00001 0.00000 -0.00004 -0.00004 1.91889 A23 1.91173 0.00000 0.00000 0.00001 0.00001 1.91174 A24 1.84948 0.00000 0.00000 0.00004 0.00004 1.84951 D1 -3.10514 0.00000 0.00000 0.00010 0.00010 -3.10504 D2 0.01594 0.00000 0.00000 0.00007 0.00007 0.01601 D3 -0.03397 0.00000 0.00000 0.00021 0.00021 -0.03376 D4 3.08711 0.00000 0.00000 0.00018 0.00018 3.08729 D5 0.52529 -0.00001 0.00000 -0.00042 -0.00042 0.52487 D6 2.67454 0.00000 0.00000 -0.00045 -0.00045 2.67410 D7 -1.58518 -0.00001 0.00000 -0.00047 -0.00047 -1.58566 D8 -2.68525 -0.00001 0.00000 -0.00030 -0.00030 -2.68555 D9 -0.53600 0.00000 0.00000 -0.00032 -0.00032 -0.53632 D10 1.48746 -0.00001 0.00000 -0.00035 -0.00035 1.48711 D11 -3.10514 0.00000 0.00000 0.00010 0.00010 -3.10504 D12 0.01594 0.00000 0.00000 0.00007 0.00007 0.01601 D13 -0.03397 0.00000 0.00000 0.00021 0.00021 -0.03376 D14 3.08711 0.00000 0.00000 0.00018 0.00018 3.08729 D15 2.67454 0.00000 0.00000 -0.00045 -0.00045 2.67410 D16 -1.58518 -0.00001 0.00000 -0.00048 -0.00048 -1.58566 D17 0.52529 -0.00001 0.00000 -0.00042 -0.00042 0.52487 D18 -0.53600 0.00000 0.00000 -0.00032 -0.00032 -0.53632 D19 1.48746 -0.00001 0.00000 -0.00035 -0.00035 1.48711 D20 -2.68525 -0.00001 0.00000 -0.00030 -0.00030 -2.68555 D21 -0.24051 -0.00001 0.00000 -0.00014 -0.00014 -0.24065 D22 2.92116 -0.00001 0.00000 -0.00012 -0.00012 2.92104 D23 2.92116 -0.00001 0.00000 -0.00012 -0.00012 2.92104 D24 -0.20035 -0.00001 0.00000 -0.00010 -0.00010 -0.20045 D25 -0.73690 0.00000 0.00000 0.00041 0.00041 -0.73648 D26 -2.89521 0.00000 0.00000 0.00047 0.00047 -2.89474 D27 1.36239 -0.00001 0.00000 0.00044 0.00044 1.36283 D28 -2.89521 0.00000 0.00000 0.00047 0.00047 -2.89474 D29 1.22966 0.00001 0.00000 0.00053 0.00053 1.23019 D30 -0.79592 0.00000 0.00000 0.00050 0.00050 -0.79542 D31 1.36239 -0.00001 0.00000 0.00044 0.00044 1.36283 D32 -0.79592 0.00000 0.00000 0.00050 0.00050 -0.79542 D33 -2.82151 -0.00001 0.00000 0.00047 0.00047 -2.82103 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-7.661275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3434 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5124 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3434 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5124 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4672 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1037 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5395 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1037 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.7942 -DE/DX = 0.0 ! ! A2 A(4,1,12) 120.4117 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6742 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.7942 -DE/DX = 0.0 ! ! A5 A(3,2,9) 120.4117 -DE/DX = 0.0 ! ! A6 A(6,2,9) 118.6742 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7101 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7185 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.5613 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.7101 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7185 -DE/DX = 0.0 ! ! A12 A(3,4,8) 118.5613 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.8662 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.4327 -DE/DX = 0.0 ! ! A15 A(2,9,12) 111.9014 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9672 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9466 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5341 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9014 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.8662 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.4327 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9466 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5341 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9672 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -177.9115 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.9131 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) -1.9464 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 176.8783 -DE/DX = 0.0 ! ! D5 D(4,1,12,9) 30.0967 -DE/DX = 0.0 ! ! D6 D(4,1,12,13) 153.24 -DE/DX = 0.0 ! ! D7 D(4,1,12,14) -90.8244 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -153.8536 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -30.7103 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 85.2253 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -177.9115 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.9131 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -1.9464 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 176.8783 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 153.24 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -90.8243 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 30.0967 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -30.7103 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 85.2253 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -153.8536 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -13.7801 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 167.3703 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 167.3703 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -11.4793 -DE/DX = 0.0 ! ! D25 D(2,9,12,1) -42.2212 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -165.8834 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 78.0592 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -165.8834 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 70.4545 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -45.6029 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 78.0592 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -45.6029 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -161.6604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C6H8|ZWL115|25-Jan -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.1138258869,1.4249563993,0.064435 5501|C,0.1138257041,-1.4249561453,-0.0644356154|C,1.2605082927,-0.7261 554794,-0.1041700044|C,1.2605083906,0.7261556038,0.1041701036|H,0.1160 114022,2.506141074,0.1851473958|H,0.1160110943,-2.5061408067,-0.185147 576|H,2.2111275126,-1.2273867841,-0.2726007914|H,2.2111276743,1.227386 7851,0.2726009045|C,-1.1952197888,-0.7313956832,0.2399371907|H,-2.0370 842372,-1.2720826209,-0.2083293984|H,-1.3609790447,-0.7619617291,1.330 6661763|C,-1.1952196967,0.7313960048,-0.2399372144|H,-2.0370840557,1.2 720830632,0.2083294564|H,-1.3609791346,0.7619623184,-1.3306661774||Ver 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Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:21:27 2018.