Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CYCLOHEXADIENEDJ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11356 1.42491 0.06409 C -1.19486 0.73134 -0.23977 C -1.19486 -0.73134 0.23977 C 0.11355 -1.42491 -0.06409 C 1.25966 -0.72608 -0.10417 C 1.25966 0.72608 0.10417 H 0.11601 2.50539 0.18461 H -2.0361 1.27212 0.20736 H -1.35945 -0.76253 1.32976 H 0.11601 -2.50539 -0.18461 H 2.20939 -1.22719 -0.27299 H 2.2094 1.22719 0.27299 H -1.35945 0.76253 -1.32976 H -2.0361 -1.27212 -0.20736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 estimate D2E/DX2 ! ! R2 R(1,6) 1.343 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.5393 estimate D2E/DX2 ! ! R5 R(2,8) 1.0955 estimate D2E/DX2 ! ! R6 R(2,13) 1.1028 estimate D2E/DX2 ! ! R7 R(3,4) 1.5117 estimate D2E/DX2 ! ! R8 R(3,9) 1.1028 estimate D2E/DX2 ! ! R9 R(3,14) 1.0955 estimate D2E/DX2 ! ! R10 R(4,5) 1.343 estimate D2E/DX2 ! ! R11 R(4,10) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.467 estimate D2E/DX2 ! ! R13 R(5,11) 1.087 estimate D2E/DX2 ! ! R14 R(6,12) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.391 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.6988 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.792 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9219 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.862 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.353 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.994 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.5606 estimate D2E/DX2 ! ! A9 A(8,2,13) 105.9532 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9218 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5606 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.9941 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.353 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.862 estimate D2E/DX2 ! ! A15 A(9,3,14) 105.9532 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.391 estimate D2E/DX2 ! ! A17 A(3,4,10) 118.6988 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.792 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.7209 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.6894 estimate D2E/DX2 ! ! A21 A(6,5,11) 118.5797 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.7209 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.6894 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.5796 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 30.0529 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 153.2693 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -90.8609 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -153.8682 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -30.6518 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 85.218 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9058 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 176.9266 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -177.9019 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.9306 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -42.1955 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 78.0158 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -165.901 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -165.9011 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -45.6898 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 70.3934 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 78.0158 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -161.7729 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -45.6897 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 30.0528 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -153.8682 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -90.8609 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 85.218 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 153.2692 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -30.6518 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -1.9058 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 176.9267 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -177.9019 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.9306 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -13.8227 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 167.3206 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 167.3206 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -11.5361 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 0.113555 1.424912 0.064089 2 6 0 -1.194859 0.731339 -0.239774 3 6 0 -1.194860 -0.731338 0.239774 4 6 0 0.113554 -1.424912 -0.064088 5 6 0 1.259662 -0.726077 -0.104172 6 6 0 1.259662 0.726076 0.104172 7 1 0 0.116013 2.505390 0.184614 8 1 0 -2.036096 1.272117 0.207359 9 1 0 -1.359451 -0.762532 1.329757 10 1 0 0.116011 -2.505390 -0.184613 11 1 0 2.209394 -1.227189 -0.272985 12 1 0 2.209395 1.227187 0.272985 13 1 0 -1.359450 0.762533 -1.329757 14 1 0 -2.036096 -1.272116 -0.207359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511729 0.000000 3 C 2.528286 1.539282 0.000000 4 C 2.852705 2.528286 1.511729 0.000000 5 C 2.443077 2.857818 2.478509 1.342960 0.000000 6 C 1.342959 2.478508 2.857818 2.443077 1.467023 7 H 1.087182 2.246274 3.492540 3.938164 3.440016 8 H 2.159831 1.095467 2.173145 3.459573 3.866762 9 H 2.925162 2.173055 1.102781 2.133376 2.986174 10 H 3.938164 3.492540 2.246274 1.087182 2.116687 11 H 3.397028 3.927579 3.478180 2.115485 1.087015 12 H 2.115485 3.478179 3.927579 3.397028 2.204423 13 H 2.133377 1.102781 2.173055 2.925162 3.252348 14 H 3.459573 2.173146 1.095466 2.159831 3.342279 6 7 8 9 10 6 C 0.000000 7 H 2.116687 0.000000 8 H 3.342279 2.480535 0.000000 9 H 3.252348 3.763995 2.420211 0.000000 10 H 3.440016 5.024365 4.365176 2.740047 0.000000 11 H 2.204423 4.303927 4.949894 3.939714 2.454355 12 H 1.087016 2.454355 4.246236 4.220475 4.303927 13 H 2.986173 2.740048 1.755064 3.065752 3.763995 14 H 3.866761 4.365177 2.577812 1.755064 2.480534 11 12 13 14 11 H 0.000000 12 H 2.514368 0.000000 13 H 4.220475 3.939713 0.000000 14 H 4.246235 4.949893 2.420211 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 -0.113551 1.424912 -0.064089 2 6 0 1.194861 0.731336 0.239774 3 6 0 1.194858 -0.731341 -0.239774 4 6 0 -0.113558 -1.424912 0.064088 5 6 0 -1.259664 -0.726074 0.104172 6 6 0 -1.259660 0.726079 -0.104172 7 1 0 -0.116007 2.505390 -0.184614 8 1 0 2.036099 1.272112 -0.207359 9 1 0 1.359449 -0.762535 -1.329757 10 1 0 -0.116017 -2.505390 0.184613 11 1 0 -2.209397 -1.227183 0.272985 12 1 0 -2.209392 1.227193 -0.272985 13 1 0 1.359452 0.762530 1.329757 14 1 0 2.036093 -1.272121 0.207359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564078 5.0459258 2.6755599 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214580879435 2.692693985347 -0.121110357492 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 -0.214580879435 2.692693985347 -0.121110357492 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 -0.214580879435 2.692693985347 -0.121110357492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214580879435 2.692693985347 -0.121110357492 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.257959939206 1.382024718333 0.453107494425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.257959939206 1.382024718333 0.453107494425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.257959939206 1.382024718333 0.453107494425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.257959939206 1.382024718333 0.453107494425 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.257954848924 -1.382034232533 -0.453106893148 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 2.257954848924 -1.382034232533 -0.453106893148 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 2.257954848924 -1.382034232533 -0.453106893148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.257954848924 -1.382034232533 -0.453106893148 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214592589291 -2.692692901566 0.121109069043 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 -0.214592589291 -2.692692901566 0.121109069043 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 -0.214592589291 -2.692692901566 0.121109069043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214592589291 -2.692692901566 0.121109069043 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.380419493098 -1.372080670178 0.196856851353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.380419493098 -1.372080670178 0.196856851353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.380419493098 -1.372080670178 0.196856851353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.380419493098 -1.372080670178 0.196856851353 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.380412563311 1.372090802861 -0.196856250077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.380412563311 1.372090802861 -0.196856250077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.380412563311 1.372090802861 -0.196856250077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.380412563311 1.372090802861 -0.196856250077 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.219220670144 4.734501509678 -0.348869599658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.219220670144 4.734501509678 -0.348869599658 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.847670062686 2.403943022571 -0.391851420551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.847670062686 2.403943022571 -0.391851420551 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.568986614001 -1.440983134963 -2.512876252649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.568986614001 -1.440983134963 -2.512876252649 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.219240802524 -4.734500402442 0.348868311209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.219240802524 -4.734500402442 0.348868311209 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.175155264076 -2.319040579883 0.515867189024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.175155264076 -2.319040579883 0.515867189024 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.175145441328 2.319057887235 -0.515866587748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.175145441328 2.319057887235 -0.515866587748 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.568992002003 1.440972049881 2.512876853926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.568992002003 1.440972049881 2.512876853926 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.847657921408 -2.403960565663 0.391852021827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.847657921408 -2.403960565663 0.391852021827 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 218.6380017205 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) = -233.418907044 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -10.18445 -10.18107 -10.18106 -10.17852 Alpha occ. eigenvalues -- -10.17820 -0.83049 -0.73492 -0.73452 -0.61281 Alpha occ. eigenvalues -- -0.58244 -0.50060 -0.48297 -0.43758 -0.41431 Alpha occ. eigenvalues -- -0.40969 -0.38594 -0.36486 -0.32813 -0.31329 Alpha occ. eigenvalues -- -0.29944 -0.20552 Alpha virt. eigenvalues -- -0.01695 0.08763 0.09782 0.14002 0.14144 Alpha virt. eigenvalues -- 0.15362 0.16882 0.17403 0.19481 0.21226 Alpha virt. eigenvalues -- 0.23476 0.25665 0.27009 0.34226 0.40904 Alpha virt. eigenvalues -- 0.48259 0.48776 0.53099 0.55226 0.58248 Alpha virt. eigenvalues -- 0.58635 0.60158 0.60881 0.63758 0.64331 Alpha virt. eigenvalues -- 0.64830 0.66216 0.72465 0.73464 0.76629 Alpha virt. eigenvalues -- 0.83430 0.85063 0.85220 0.86571 0.87716 Alpha virt. eigenvalues -- 0.91002 0.91328 0.94391 0.95339 0.96531 Alpha virt. eigenvalues -- 1.06333 1.06674 1.08665 1.16680 1.25137 Alpha virt. eigenvalues -- 1.34564 1.38628 1.41103 1.50870 1.51761 Alpha virt. eigenvalues -- 1.57829 1.59854 1.70393 1.72793 1.85356 Alpha virt. eigenvalues -- 1.86136 1.90267 1.93449 1.94415 2.00797 Alpha virt. eigenvalues -- 2.03740 2.05538 2.18198 2.18835 2.22705 Alpha virt. eigenvalues -- 2.23886 2.32850 2.38438 2.39072 2.52121 Alpha virt. eigenvalues -- 2.53110 2.56042 2.60974 2.67972 2.69265 Alpha virt. eigenvalues -- 2.74497 2.94648 3.17626 4.09983 4.16139 Alpha virt. eigenvalues -- 4.17259 4.37344 4.38689 4.60286 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18466 -10.18445 -10.18107 -10.18106 -10.17852 1 1 C 1S 0.02311 -0.02525 0.68817 0.69828 -0.11390 2 2S 0.00086 -0.00115 0.03424 0.03475 -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 0.00312 -0.00423 -0.01044 -0.01080 0.00524 7 3PX 0.00192 -0.00161 0.00001 -0.00002 -0.00117 8 3PY -0.00130 0.00170 0.00187 0.00164 -0.00154 9 3PZ 0.00036 -0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00051 0.00047 -0.00634 -0.00651 0.00087 11 4YY -0.00030 0.00035 -0.00642 -0.00652 0.00094 12 4ZZ -0.00041 0.00031 -0.00661 -0.00669 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 0.70180 -0.70175 -0.02305 -0.02553 0.00259 17 2S 0.03532 -0.03572 -0.00138 -0.00128 0.00008 18 2PX -0.00008 0.00004 0.00019 0.00010 0.00006 19 2PY 0.00001 0.00005 0.00006 -0.00013 -0.00001 20 2PZ 0.00004 0.00003 0.00000 0.00012 -0.00002 21 3S -0.01092 0.01838 0.00279 0.00305 -0.00067 22 3PX 0.00104 -0.00116 -0.00163 -0.00117 0.00021 23 3PY -0.00112 -0.00207 0.00003 0.00056 -0.00004 24 3PZ -0.00021 -0.00101 0.00014 -0.00065 0.00015 25 4XX -0.00643 0.00622 -0.00001 0.00002 0.00004 26 4YY -0.00661 0.00608 0.00004 0.00005 0.00001 27 4ZZ -0.00635 0.00616 0.00013 0.00021 -0.00004 28 4XY 0.00006 -0.00002 0.00014 0.00010 -0.00004 29 4XZ -0.00003 0.00006 -0.00006 -0.00004 0.00003 30 4YZ -0.00012 -0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70165 0.70190 -0.02335 0.02525 0.00259 32 2S 0.03531 0.03573 -0.00140 0.00126 0.00008 33 2PX -0.00008 -0.00004 0.00019 -0.00010 0.00006 34 2PY -0.00001 0.00005 -0.00006 -0.00013 0.00001 35 2PZ -0.00004 0.00003 0.00000 0.00012 0.00002 36 3S -0.01092 -0.01838 0.00282 -0.00302 -0.00067 37 3PX 0.00104 0.00116 -0.00165 0.00115 0.00021 38 3PY 0.00112 -0.00207 -0.00004 0.00056 0.00004 39 3PZ 0.00021 -0.00101 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 -0.00622 -0.00001 -0.00002 0.00004 41 4YY -0.00661 -0.00608 0.00004 -0.00005 0.00001 42 4ZZ -0.00635 -0.00616 0.00013 -0.00021 -0.00004 43 4XY -0.00006 -0.00002 -0.00014 0.00010 0.00004 44 4XZ 0.00003 0.00006 0.00006 -0.00004 -0.00003 45 4YZ -0.00012 0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02311 0.02526 0.69648 -0.69000 -0.11390 47 2S 0.00086 0.00115 0.03465 -0.03433 -0.00614 48 2PX -0.00013 -0.00007 0.00008 -0.00010 0.00020 49 2PY -0.00013 0.00001 0.00011 -0.00010 -0.00021 50 2PZ 0.00001 0.00003 -0.00002 0.00005 0.00002 51 3S 0.00312 0.00423 -0.01056 0.01067 0.00524 52 3PX 0.00192 0.00161 0.00001 0.00002 -0.00117 53 3PY 0.00130 0.00170 -0.00189 0.00162 0.00154 54 3PZ -0.00036 -0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00051 -0.00047 -0.00642 0.00643 0.00087 56 4YY -0.00030 -0.00035 -0.00650 0.00644 0.00094 57 4ZZ -0.00041 -0.00031 -0.00669 0.00661 0.00096 58 4XY -0.00007 -0.00012 -0.00011 0.00008 0.00001 59 4XZ 0.00003 0.00006 -0.00001 0.00003 0.00002 60 4YZ 0.00005 -0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00116 0.00189 0.11415 -0.10069 0.69265 62 2S -0.00011 0.00020 0.00518 -0.00466 0.03443 63 2PX -0.00011 0.00001 -0.00022 0.00023 0.00009 64 2PY -0.00001 0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 66 3S 0.00038 -0.00226 0.00256 -0.00299 -0.00823 67 3PX 0.00016 -0.00101 0.00166 -0.00202 -0.00131 68 3PY -0.00033 -0.00139 -0.00028 0.00033 0.00074 69 3PZ 0.00002 0.00014 -0.00023 0.00018 0.00014 70 4XX 0.00000 0.00005 -0.00124 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 72 4ZZ -0.00011 0.00004 -0.00124 0.00106 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 -0.00003 0.00000 0.00001 -0.00004 75 4YZ -0.00001 -0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00116 -0.00189 0.11294 0.10205 0.69265 77 2S -0.00011 -0.00020 0.00512 0.00472 0.03443 78 2PX -0.00011 -0.00001 -0.00022 -0.00023 0.00009 79 2PY 0.00001 0.00005 -0.00003 -0.00019 0.00008 80 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 0.00226 0.00252 0.00302 -0.00823 82 3PX 0.00016 0.00101 0.00164 0.00204 -0.00131 83 3PY 0.00034 -0.00139 0.00028 0.00033 -0.00074 84 3PZ -0.00002 0.00014 0.00022 0.00018 -0.00014 85 4XX 0.00000 -0.00005 -0.00122 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00128 -0.00114 -0.00680 87 4ZZ -0.00011 -0.00004 -0.00123 -0.00108 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 -0.00003 0.00000 0.00001 0.00004 90 4YZ -0.00001 0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 -0.00020 0.00095 0.00110 0.00009 93 8 H 1S -0.00008 -0.00015 0.00000 -0.00009 0.00002 94 2S 0.00175 -0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00006 0.00022 -0.00025 0.00007 0.00000 96 2S 0.00211 0.00196 0.00015 -0.00040 -0.00006 97 10 H 1S -0.00007 -0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 0.00020 0.00096 -0.00109 0.00009 99 11 H 1S -0.00004 -0.00007 -0.00006 0.00002 -0.00032 100 2S 0.00013 -0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 0.00007 -0.00006 -0.00002 -0.00032 102 2S 0.00013 0.00033 0.00051 0.00042 0.00116 103 13 H 1S -0.00006 -0.00022 -0.00024 -0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 0.00009 0.00002 106 2S 0.00175 0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17820 -0.83049 -0.73492 -0.73452 -0.61281 1 1 C 1S 0.10173 -0.09273 0.01528 0.12678 0.01458 2 2S 0.00550 0.17662 -0.03010 -0.24682 -0.02826 3 2PX -0.00015 -0.01111 0.10983 0.02198 0.16963 4 2PY -0.00014 -0.05461 0.01064 0.02036 0.00564 5 2PZ -0.00001 0.00628 0.01063 -0.00578 0.03170 6 3S -0.00800 0.11306 -0.02387 -0.19766 -0.04091 7 3PX 0.00094 0.00121 0.01988 -0.00006 0.04192 8 3PY 0.00296 -0.00353 0.00222 -0.00030 0.00739 9 3PZ -0.00020 0.00043 0.00187 -0.00086 0.00810 10 4XX -0.00065 0.00302 0.00195 -0.00254 0.00214 11 4YY -0.00076 0.00222 -0.00020 -0.00092 -0.00025 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 -0.00156 -0.00077 0.00205 -0.00182 16 2 C 1S -0.00188 -0.08903 -0.11092 0.06280 -0.10242 17 2S -0.00027 0.16581 0.21499 -0.12121 0.20641 18 2PX -0.00004 -0.03694 0.02498 0.04250 0.01919 19 2PY 0.00000 -0.01984 -0.04036 -0.06405 0.09802 20 2PZ 0.00001 -0.01377 -0.01043 0.00024 0.04029 21 3S 0.00314 0.13100 0.18338 -0.10487 0.20462 22 3PX -0.00096 -0.00845 0.01147 0.00690 0.00978 23 3PY -0.00038 -0.00474 -0.00567 -0.01386 0.03518 24 3PZ -0.00051 0.00135 -0.00138 -0.00222 0.01688 25 4XX -0.00009 0.00171 -0.00511 -0.00599 0.00010 26 4YY -0.00005 0.00109 0.00325 0.00634 -0.01018 27 4ZZ -0.00003 -0.00287 0.00020 0.00082 0.00340 28 4XY 0.00000 -0.00028 0.00220 0.00385 0.00314 29 4XZ 0.00002 0.00125 -0.00146 -0.00134 -0.00164 30 4YZ 0.00004 0.00109 0.00195 0.00304 -0.00531 31 3 C 1S 0.00188 -0.08903 -0.11092 -0.06279 0.10242 32 2S 0.00027 0.16581 0.21500 0.12119 -0.20641 33 2PX 0.00004 -0.03694 0.02497 -0.04250 -0.01919 34 2PY 0.00000 0.01984 0.04035 -0.06405 0.09802 35 2PZ 0.00001 0.01377 0.01043 0.00024 0.04029 36 3S -0.00314 0.13100 0.18339 0.10486 -0.20461 37 3PX 0.00096 -0.00845 0.01147 -0.00690 -0.00978 38 3PY -0.00038 0.00474 0.00566 -0.01386 0.03518 39 3PZ -0.00051 -0.00135 0.00138 -0.00222 0.01688 40 4XX 0.00009 0.00171 -0.00511 0.00599 -0.00010 41 4YY 0.00005 0.00109 0.00325 -0.00634 0.01018 42 4ZZ 0.00003 -0.00287 0.00020 -0.00082 -0.00340 43 4XY 0.00000 0.00028 -0.00220 0.00385 0.00314 44 4XZ 0.00002 -0.00125 0.00146 -0.00134 -0.00164 45 4YZ -0.00004 0.00109 0.00195 -0.00304 0.00531 46 4 C 1S -0.10172 -0.09273 0.01527 -0.12678 -0.01458 47 2S -0.00550 0.17662 -0.03008 0.24682 0.02826 48 2PX 0.00015 -0.01111 0.10983 -0.02199 -0.16963 49 2PY -0.00014 0.05461 -0.01064 0.02036 0.00565 50 2PZ -0.00001 -0.00628 -0.01063 -0.00578 0.03170 51 3S 0.00800 0.11306 -0.02385 0.19766 0.04091 52 3PX -0.00094 0.00121 0.01988 0.00006 -0.04192 53 3PY 0.00296 0.00353 -0.00222 -0.00030 0.00739 54 3PZ -0.00020 -0.00043 -0.00187 -0.00086 0.00810 55 4XX 0.00065 0.00302 0.00195 0.00254 -0.00214 56 4YY 0.00076 0.00222 -0.00020 0.00092 0.00025 57 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00210 58 4XY 0.00005 -0.00074 0.00968 -0.00130 -0.00816 59 4XZ 0.00003 -0.00183 -0.00154 -0.00233 0.00231 60 4YZ 0.00001 -0.00156 -0.00077 -0.00205 0.00182 61 5 C 1S 0.69478 -0.09465 0.10594 -0.07313 -0.07806 62 2S 0.03505 0.18062 -0.20698 0.14539 0.15889 63 2PX 0.00018 0.05349 0.00089 0.06336 0.00986 64 2PY 0.00030 0.02007 -0.03751 -0.08557 -0.09624 65 2PZ -0.00005 -0.00799 0.00637 0.00080 0.01616 66 3S -0.01719 0.11795 -0.15155 0.09231 0.11537 67 3PX -0.00371 0.00465 0.00862 -0.01138 -0.02704 68 3PY -0.00300 0.00392 -0.00715 -0.02170 -0.03015 69 3PZ 0.00070 -0.00060 0.00037 0.00232 0.00819 70 4XX -0.00624 0.00269 0.00132 0.00646 0.00334 71 4YY -0.00607 0.00294 -0.00518 -0.00707 -0.00683 72 4ZZ -0.00651 -0.01015 0.01032 -0.00654 -0.00636 73 4XY -0.00015 -0.00048 -0.00095 -0.00506 0.00048 74 4XZ 0.00001 -0.00141 0.00130 -0.00132 -0.00074 75 4YZ -0.00008 -0.00181 0.00267 0.00033 0.00010 76 6 C 1S -0.69478 -0.09465 0.10595 0.07312 0.07806 77 2S -0.03505 0.18062 -0.20699 -0.14537 -0.15889 78 2PX -0.00018 0.05349 0.00089 -0.06336 -0.00986 79 2PY 0.00030 -0.02007 0.03751 -0.08557 -0.09624 80 2PZ -0.00005 0.00799 -0.00637 0.00080 0.01616 81 3S 0.01719 0.11795 -0.15156 -0.09229 -0.11537 82 3PX 0.00371 0.00465 0.00862 0.01138 0.02704 83 3PY -0.00300 -0.00392 0.00715 -0.02170 -0.03015 84 3PZ 0.00070 0.00060 -0.00037 0.00232 0.00819 85 4XX 0.00624 0.00269 0.00132 -0.00646 -0.00334 86 4YY 0.00607 0.00294 -0.00518 0.00707 0.00683 87 4ZZ 0.00651 -0.01015 0.01032 0.00653 0.00636 88 4XY -0.00015 0.00048 0.00095 -0.00506 0.00048 89 4XZ 0.00001 0.00141 -0.00130 -0.00132 -0.00074 90 4YZ 0.00008 -0.00181 0.00267 -0.00033 -0.00010 91 7 H 1S -0.00006 0.03675 -0.00657 -0.07590 -0.00993 92 2S -0.00021 0.00375 -0.00150 -0.01736 -0.00458 93 8 H 1S -0.00007 0.04009 0.07240 -0.04002 0.09792 94 2S -0.00016 0.00580 0.01530 -0.00893 0.03808 95 9 H 1S 0.00009 0.04343 0.06722 0.03761 -0.09624 96 2S -0.00010 0.00150 0.01503 0.00567 -0.03499 97 10 H 1S 0.00006 0.03675 -0.00657 0.07590 0.00993 98 2S 0.00021 0.00375 -0.00150 0.01736 0.00458 99 11 H 1S -0.00030 0.03725 -0.06335 0.04177 0.07664 100 2S 0.00046 0.00410 -0.01428 0.00202 0.02254 101 12 H 1S 0.00030 0.03725 -0.06335 -0.04177 -0.07664 102 2S -0.00046 0.00410 -0.01428 -0.00202 -0.02254 103 13 H 1S -0.00009 0.04343 0.06722 -0.03761 0.09624 104 2S 0.00010 0.00150 0.01503 -0.00567 0.03499 105 14 H 1S 0.00007 0.04009 0.07240 0.04002 -0.09792 106 2S 0.00016 0.00580 0.01530 0.00893 -0.03808 11 12 13 14 15 O O O O O Eigenvalues -- -0.58244 -0.50060 -0.48297 -0.43758 -0.41431 1 1 C 1S -0.10330 -0.00580 0.05687 -0.03454 -0.00300 2 2S 0.21138 0.01172 -0.11856 0.07094 0.00597 3 2PX -0.00127 -0.00213 -0.08364 -0.03739 0.27019 4 2PY 0.07498 0.20781 -0.10838 0.03161 0.04626 5 2PZ -0.00631 -0.02124 0.04349 0.07508 0.05656 6 3S 0.17219 0.02892 -0.11514 0.10359 0.02989 7 3PX 0.00832 -0.00592 -0.03561 -0.01073 0.08445 8 3PY 0.04487 0.06803 -0.04813 0.00736 0.00275 9 3PZ -0.00377 -0.00618 0.01986 0.03950 0.02433 10 4XX -0.00764 0.00301 0.01062 -0.00991 -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 -0.00054 -0.00132 0.00227 0.00106 -0.00533 14 4XZ 0.00060 0.00044 0.00315 0.00206 0.00206 15 4YZ -0.00167 -0.00065 -0.00039 -0.00511 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0.00781 0.28577 -0.32381 69 3PZ -0.06644 0.04006 0.47606 0.04110 0.11969 70 4XX 0.01478 0.16488 0.02984 0.08757 -0.01689 71 4YY -0.30527 -0.14995 -0.00572 0.08443 -0.03481 72 4ZZ 0.33437 -0.04468 -0.01244 -0.19961 -0.08132 73 4XY 0.19236 -0.02399 0.13200 0.02805 -0.27406 74 4XZ -0.16419 0.21230 0.43924 0.29069 0.20947 75 4YZ -0.24202 0.00620 0.40908 -0.24048 -0.10257 76 6 C 1S 0.01667 0.00062 0.01184 0.01780 0.00607 77 2S 0.31247 0.23628 0.16508 0.10631 0.04221 78 2PX -0.01375 0.12226 0.00816 0.06799 0.12664 79 2PY -0.19834 -0.03141 -0.11913 0.09886 0.12992 80 2PZ 0.05023 0.01250 -0.00658 0.08001 0.02844 81 3S -0.51077 -0.67917 -0.54328 -0.12554 0.43459 82 3PX -0.54644 -0.61280 -0.36070 0.04416 -0.02583 83 3PY 0.29425 0.08569 -0.00781 0.28577 -0.32380 84 3PZ 0.06643 0.04005 -0.47606 0.04110 0.11969 85 4XX 0.01478 -0.16488 0.02984 -0.08757 0.01690 86 4YY -0.30526 0.14995 -0.00572 -0.08443 0.03481 87 4ZZ 0.33438 0.04468 -0.01244 0.19961 0.08131 88 4XY -0.19236 -0.02398 -0.13200 0.02805 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4XZ 0.01018 -0.02323 0.13945 0.04601 -0.16774 15 4YZ -0.12059 0.02362 0.00478 -0.10240 -0.02304 16 2 C 1S -0.02127 0.01267 0.04012 0.00252 -0.04091 17 2S 0.13789 -0.05138 -0.06172 -0.00517 -0.03353 18 2PX 0.10139 0.07609 0.18207 0.12371 -0.11866 19 2PY -0.24753 -0.08333 -0.09307 -0.14747 0.06022 20 2PZ -0.05265 0.01983 0.04136 -0.00246 -0.03282 21 3S -0.26921 -0.12507 -0.78648 -0.30655 1.33122 22 3PX 0.55068 0.07865 0.40460 0.48382 -0.35043 23 3PY -0.71712 0.08327 -0.28676 -0.69189 0.00527 24 3PZ -0.03565 -0.11077 0.15928 -0.06753 -0.17179 25 4XX -0.56388 0.12267 -0.18275 -0.33524 -0.04289 26 4YY 0.60389 -0.18099 0.07374 0.32350 0.06888 27 4ZZ -0.13291 0.12944 0.18089 0.00175 -0.12502 28 4XY 0.09409 0.17927 0.34443 0.14955 -0.35493 29 4XZ -0.09998 -0.11129 -0.20322 -0.08923 0.03993 30 4YZ 0.35661 0.17965 0.05372 0.18031 -0.00499 31 3 C 1S 0.02127 0.01267 0.04012 -0.00252 0.04091 32 2S -0.13789 -0.05138 -0.06172 0.00517 0.03353 33 2PX -0.10139 0.07610 0.18207 -0.12371 0.11866 34 2PY 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-0.03975 -0.09420 0.26791 -0.12208 55 4XX -0.20756 0.69219 0.20968 0.12587 0.60792 56 4YY -0.20470 -0.41012 -0.35660 0.05666 -0.49098 57 4ZZ 0.37018 -0.37018 0.02353 -0.08696 -0.19413 58 4XY 0.02925 -0.36680 0.71552 -0.67314 0.03118 59 4XZ 0.01018 0.02323 -0.13945 0.04601 -0.16774 60 4YZ 0.12059 0.02362 0.00478 0.10240 0.02304 61 5 C 1S -0.04329 0.02445 -0.02467 -0.00581 0.06875 62 2S -0.17474 -0.14844 0.12635 -0.13384 -0.12492 63 2PX 0.12442 -0.37606 0.23915 -0.30292 -0.09684 64 2PY -0.13844 0.31759 -0.01300 0.36038 -0.04040 65 2PZ -0.01335 -0.00249 -0.03293 -0.01325 0.02560 66 3S 2.10090 -0.93996 1.05421 0.01868 -2.08048 67 3PX 1.34794 -0.45001 0.43978 -0.82348 -0.83750 68 3PY 0.04783 0.18480 -0.47825 1.52030 -0.76114 69 3PZ -0.14210 0.05001 -0.03206 -0.18342 0.17194 70 4XX 0.43874 -0.12589 0.52441 -0.62338 0.35850 71 4YY -0.17869 -0.18082 -0.26273 0.51694 -0.48574 72 4ZZ -0.31840 0.24941 -0.17339 0.05106 0.32885 73 4XY -0.20483 0.44707 -0.15704 0.51945 0.64447 74 4XZ -0.11689 0.06784 -0.11410 -0.02459 -0.09529 75 4YZ 0.03485 -0.15486 0.01973 -0.11142 0.10099 76 6 C 1S 0.04329 0.02445 -0.02467 0.00581 -0.06876 77 2S 0.17473 -0.14844 0.12635 0.13384 0.12492 78 2PX -0.12443 -0.37606 0.23915 0.30292 0.09684 79 2PY -0.13845 -0.31758 0.01300 0.36038 -0.04040 80 2PZ -0.01335 0.00249 0.03293 -0.01325 0.02560 81 3S -2.10092 -0.93991 1.05421 -0.01868 2.08048 82 3PX -1.34795 -0.44997 0.43978 0.82349 0.83750 83 3PY 0.04784 -0.18480 0.47825 1.52029 -0.76114 84 3PZ -0.14210 -0.05001 0.03206 -0.18342 0.17194 85 4XX -0.43874 -0.12588 0.52441 0.62339 -0.35849 86 4YY 0.17869 -0.18082 -0.26273 -0.51694 0.48573 87 4ZZ 0.31841 0.24940 -0.17339 -0.05106 -0.32885 88 4XY -0.20484 -0.44707 0.15704 0.51944 0.64447 89 4XZ -0.11689 -0.06783 0.11410 -0.02459 -0.09529 90 4YZ -0.03485 -0.15486 0.01973 0.11142 -0.10099 91 7 H 1S -0.14819 0.20037 0.17642 0.03485 -0.22540 92 2S 0.24666 -0.02111 -0.08360 0.02787 -0.03557 93 8 H 1S 0.10369 -0.08729 -0.07813 0.01817 0.04354 94 2S 0.03993 0.02094 -0.02453 -0.00953 -0.14342 95 9 H 1S -0.06618 -0.01564 -0.01280 -0.03129 0.01736 96 2S 0.02604 0.05382 -0.02052 -0.00339 0.02276 97 10 H 1S 0.14819 0.20036 0.17642 -0.03485 0.22540 98 2S -0.24666 -0.02110 -0.08360 -0.02787 0.03557 99 11 H 1S -0.07210 -0.08644 -0.15686 -0.02830 -0.29399 100 2S 0.27510 -0.03556 0.10994 0.01522 -0.08947 101 12 H 1S 0.07210 -0.08644 -0.15686 0.02830 0.29399 102 2S -0.27510 -0.03555 0.10994 -0.01522 0.08947 103 13 H 1S 0.06618 -0.01564 -0.01281 0.03129 -0.01736 104 2S -0.02604 0.05382 -0.02052 0.00339 -0.02276 105 14 H 1S -0.10369 -0.08729 -0.07813 -0.01817 -0.04354 106 2S -0.03993 0.02094 -0.02453 0.00954 0.14342 101 102 103 104 105 V V V V V Eigenvalues -- 4.09983 4.16139 4.17259 4.37344 4.38689 1 1 C 1S -0.15374 0.29769 -0.15098 -0.26753 0.05007 2 2S 1.08009 -1.85286 0.86218 1.52861 -0.18225 3 2PX -0.09499 0.00893 0.16044 0.03692 -0.17109 4 2PY -0.06817 -0.04930 0.06585 0.14334 -0.07335 5 2PZ 0.00087 0.01150 0.00395 -0.01658 -0.01554 6 3S 0.22023 -0.87113 0.68414 1.82011 -0.47987 7 3PX 0.00310 0.00430 -0.24096 0.06709 0.25757 8 3PY 0.02954 0.03282 -0.14507 -0.44824 0.17185 9 3PZ 0.01172 -0.00608 0.02050 0.08149 0.02365 10 4XX -0.52725 1.15433 -0.59573 -1.26187 0.25535 11 4YY -0.59934 1.15825 -0.61444 -1.03227 0.19125 12 4ZZ -0.59438 1.15504 -0.55352 -1.00136 0.15801 13 4XY 0.04382 0.03125 -0.15107 -0.00848 0.14824 14 4XZ 0.00952 0.00209 0.02205 -0.02885 -0.01494 15 4YZ -0.00263 -0.00718 -0.03446 0.01939 -0.00296 16 2 C 1S -0.09063 0.10188 -0.27346 0.21551 0.25001 17 2S 0.55604 -0.44925 1.49145 -1.14924 -1.36374 18 2PX -0.04842 0.04807 0.01397 -0.08898 -0.02110 19 2PY -0.00795 -0.06559 -0.01970 0.02468 -0.06191 20 2PZ -0.00284 0.02227 -0.01175 -0.00913 -0.02083 21 3S 0.29711 -0.59237 1.06050 -1.36938 -1.66020 22 3PX 0.09440 -0.02868 0.00771 0.27268 -0.00201 23 3PY 0.08601 0.16031 0.09313 -0.05068 0.12130 24 3PZ -0.07155 -0.04412 0.03962 -0.06527 0.01023 25 4XX -0.31530 0.24182 -1.00449 0.93098 0.91231 26 4YY -0.30594 0.37199 -0.91223 0.77981 1.07372 27 4ZZ -0.35390 0.38301 -1.05861 0.78654 0.94086 28 4XY -0.04583 0.07331 -0.03034 -0.10515 -0.00158 29 4XZ 0.01895 -0.03492 0.02562 0.04737 -0.00443 30 4YZ 0.00713 0.03438 0.03372 -0.07527 0.06837 31 3 C 1S -0.09063 -0.10188 -0.27346 0.21551 -0.25001 32 2S 0.55604 0.44926 1.49145 -1.14922 1.36375 33 2PX -0.04842 -0.04807 0.01397 -0.08898 0.02110 34 2PY 0.00795 -0.06559 0.01970 -0.02468 -0.06191 35 2PZ 0.00284 0.02227 0.01175 0.00913 -0.02083 36 3S 0.29711 0.59238 1.06050 -1.36937 1.66022 37 3PX 0.09440 0.02868 0.00771 0.27268 0.00200 38 3PY -0.08601 0.16031 -0.09314 0.05068 0.12130 39 3PZ 0.07155 -0.04412 -0.03962 0.06527 0.01023 40 4XX -0.31530 -0.24182 -1.00449 0.93097 -0.91232 41 4YY -0.30594 -0.37200 -0.91222 0.77980 -1.07373 42 4ZZ -0.35390 -0.38302 -1.05861 0.78653 -0.94087 43 4XY 0.04583 0.07331 0.03034 0.10514 -0.00158 44 4XZ -0.01895 -0.03492 -0.02562 -0.04737 -0.00443 45 4YZ 0.00713 -0.03438 0.03372 -0.07527 -0.06837 46 4 C 1S -0.15374 -0.29769 -0.15097 -0.26753 -0.05007 47 2S 1.08010 1.85286 0.86216 1.52861 0.18224 48 2PX -0.09499 -0.00893 0.16044 0.03693 0.17109 49 2PY 0.06817 -0.04931 -0.06585 -0.14334 -0.07335 50 2PZ -0.00087 0.01150 -0.00395 0.01658 -0.01554 51 3S 0.22023 0.87114 0.68413 1.82012 0.47985 52 3PX 0.00310 -0.00430 -0.24096 0.06709 -0.25757 53 3PY -0.02954 0.03282 0.14507 0.44824 0.17184 54 3PZ -0.01172 -0.00608 -0.02050 -0.08149 0.02365 55 4XX -0.52725 -1.15434 -0.59572 -1.26187 -0.25534 56 4YY -0.59934 -1.15826 -0.61443 -1.03227 -0.19124 57 4ZZ -0.59439 -1.15505 -0.55351 -1.00136 -0.15800 58 4XY -0.04382 0.03125 0.15107 0.00848 0.14824 59 4XZ -0.00952 0.00209 -0.02205 0.02885 -0.01494 60 4YZ -0.00263 0.00718 -0.03446 0.01939 0.00296 61 5 C 1S -0.28032 -0.13922 0.17467 0.08578 0.24328 62 2S 1.84702 0.91024 -0.92133 -0.44150 -1.43473 63 2PX 0.00346 0.10360 0.15563 0.14691 0.11670 64 2PY 0.04587 -0.14537 -0.06799 -0.10188 0.06244 65 2PZ -0.00595 0.00224 -0.00578 -0.00668 -0.03072 66 3S 0.62740 0.40972 -0.88087 -0.78022 -1.70266 67 3PX -0.03262 0.00548 -0.25767 -0.25122 -0.31511 68 3PY -0.02319 0.16204 0.04579 0.03376 -0.16269 69 3PZ 0.00440 -0.00347 0.04087 0.03638 0.05849 70 4XX -1.12800 -0.42590 0.74587 0.44686 1.00269 71 4YY -0.99460 -0.60446 0.59393 0.35818 1.16244 72 4ZZ -1.08278 -0.55334 0.66798 0.29717 0.90386 73 4XY -0.00382 -0.05622 -0.08110 -0.12152 -0.10938 74 4XZ 0.00996 0.00126 -0.00353 -0.01657 0.01257 75 4YZ -0.02039 0.02242 0.02335 0.01160 -0.02999 76 6 C 1S -0.28032 0.13923 0.17467 0.08577 -0.24328 77 2S 1.84701 -0.91025 -0.92132 -0.44149 1.43473 78 2PX 0.00346 -0.10360 0.15563 0.14691 -0.11671 79 2PY -0.04587 -0.14537 0.06799 0.10188 0.06244 80 2PZ 0.00595 0.00224 0.00578 0.00668 -0.03072 81 3S 0.62740 -0.40973 -0.88087 -0.78021 1.70267 82 3PX -0.03262 -0.00548 -0.25767 -0.25121 0.31511 83 3PY 0.02319 0.16204 -0.04579 -0.03376 -0.16269 84 3PZ -0.00440 -0.00347 -0.04087 -0.03638 0.05849 85 4XX -1.12800 0.42591 0.74587 0.44685 -1.00270 86 4YY -0.99460 0.60446 0.59393 0.35817 -1.16244 87 4ZZ -1.08278 0.55335 0.66798 0.29717 -0.90386 88 4XY 0.00382 -0.05622 0.08110 0.12152 -0.10938 89 4XZ -0.00996 0.00126 0.00353 0.01657 0.01257 90 4YZ -0.02039 -0.02242 0.02335 0.01160 0.02999 91 7 H 1S 0.07901 -0.12084 0.07775 0.08269 -0.02695 92 2S -0.12270 0.22146 -0.09238 -0.12090 0.00689 93 8 H 1S 0.02263 -0.02421 0.08273 -0.04625 -0.02873 94 2S -0.15884 0.08188 -0.26813 0.14795 0.26768 95 9 H 1S 0.06536 0.01921 0.09813 0.00307 0.02192 96 2S -0.09905 -0.17832 -0.32869 0.21333 -0.29412 97 10 H 1S 0.07901 0.12084 0.07775 0.08269 0.02695 98 2S -0.12270 -0.22146 -0.09237 -0.12090 -0.00689 99 11 H 1S 0.12942 0.05301 -0.06379 -0.03176 -0.06795 100 2S -0.24094 -0.07173 0.06655 0.04260 0.14233 101 12 H 1S 0.12942 -0.05302 -0.06379 -0.03176 0.06795 102 2S -0.24094 0.07173 0.06655 0.04260 -0.14233 103 13 H 1S 0.06536 -0.01921 0.09813 0.00307 -0.02192 104 2S -0.09905 0.17832 -0.32869 0.21333 0.29411 105 14 H 1S 0.02263 0.02421 0.08273 -0.04625 0.02873 106 2S -0.15884 -0.08188 -0.26813 0.14795 -0.26768 106 V Eigenvalues -- 4.60286 1 1 C 1S 0.16086 2 2S -0.92043 3 2PX -0.09242 4 2PY -0.11585 5 2PZ 0.00890 6 3S -1.89454 7 3PX -0.06245 8 3PY 0.49334 9 3PZ -0.07184 10 4XX 0.91528 11 4YY 0.65585 12 4ZZ 0.57180 13 4XY 0.01866 14 4XZ 0.06613 15 4YZ 0.00210 16 2 C 1S -0.24733 17 2S 1.28114 18 2PX 0.05905 19 2PY 0.01893 20 2PZ 0.04639 21 3S 2.46167 22 3PX -0.23291 23 3PY -0.19023 24 3PZ -0.16259 25 4XX -0.99285 26 4YY -1.08189 27 4ZZ -0.87868 28 4XY 0.08141 29 4XZ -0.01532 30 4YZ -0.03352 31 3 C 1S 0.24733 32 2S -1.28114 33 2PX -0.05905 34 2PY 0.01893 35 2PZ 0.04639 36 3S -2.46167 37 3PX 0.23291 38 3PY -0.19023 39 3PZ -0.16259 40 4XX 0.99285 41 4YY 1.08189 42 4ZZ 0.87868 43 4XY 0.08141 44 4XZ -0.01532 45 4YZ 0.03352 46 4 C 1S -0.16086 47 2S 0.92043 48 2PX 0.09242 49 2PY -0.11585 50 2PZ 0.00890 51 3S 1.89454 52 3PX 0.06245 53 3PY 0.49334 54 3PZ -0.07184 55 4XX -0.91528 56 4YY -0.65586 57 4ZZ -0.57180 58 4XY 0.01866 59 4XZ 0.06613 60 4YZ -0.00210 61 5 C 1S 0.20190 62 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0.00000 0.00000 106 2S -0.02225 -0.00068 -0.00285 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21749 102 2S 0.11594 0.16578 103 13 H 1S 0.00000 -0.00001 0.21347 104 2S 0.00000 -0.00017 0.11380 0.16539 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21535 106 2S 0.00000 0.00001 -0.00090 -0.00487 0.11361 106 106 2S 0.15686 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70790 3 2PX 0.74304 4 2PY 0.73871 5 2PZ 0.56642 6 3S 0.53252 7 3PX 0.18350 8 3PY 0.23474 9 3PZ 0.41582 10 4XX 0.00013 11 4YY 0.01413 12 4ZZ -0.02354 13 4XY 0.00952 14 4XZ 0.00647 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68039 18 2PX 0.70666 19 2PY 0.69388 20 2PZ 0.71235 21 3S 0.59716 22 3PX 0.30093 23 3PY 0.25603 24 3PZ 0.33224 25 4XX 0.00164 26 4YY -0.00283 27 4ZZ 0.00726 28 4XY 0.01054 29 4XZ 0.00560 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68039 33 2PX 0.70666 34 2PY 0.69388 35 2PZ 0.71235 36 3S 0.59716 37 3PX 0.30093 38 3PY 0.25603 39 3PZ 0.33224 40 4XX 0.00164 41 4YY -0.00283 42 4ZZ 0.00726 43 4XY 0.01054 44 4XZ 0.00560 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70790 48 2PX 0.74304 49 2PY 0.73871 50 2PZ 0.56642 51 3S 0.53252 52 3PX 0.18350 53 3PY 0.23474 54 3PZ 0.41582 55 4XX 0.00013 56 4YY 0.01413 57 4ZZ -0.02354 58 4XY 0.00952 59 4XZ 0.00647 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70866 63 2PX 0.76012 64 2PY 0.73323 65 2PZ 0.57785 66 3S 0.50200 67 3PX 0.20164 68 3PY 0.20054 69 3PZ 0.43055 70 4XX 0.01004 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01197 74 4XZ 0.00385 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70866 78 2PX 0.76012 79 2PY 0.73323 80 2PZ 0.57785 81 3S 0.50200 82 3PX 0.20164 83 3PY 0.20054 84 3PZ 0.43055 85 4XX 0.01004 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01197 89 4XZ 0.00385 90 4YZ 0.00534 91 7 H 1S 0.53251 92 2S 0.34151 93 8 H 1S 0.53079 94 2S 0.32956 95 9 H 1S 0.52603 96 2S 0.32432 97 10 H 1S 0.53251 98 2S 0.34151 99 11 H 1S 0.53371 100 2S 0.34364 101 12 H 1S 0.53371 102 2S 0.34364 103 13 H 1S 0.52603 104 2S 0.32432 105 14 H 1S 0.53079 106 2S 0.32956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934031 0.372110 -0.027983 -0.039923 -0.032151 0.665352 2 C 0.372110 5.030572 0.373249 -0.027983 -0.027444 -0.035477 3 C -0.027983 0.373249 5.030572 0.372110 -0.035477 -0.027444 4 C -0.039923 -0.027983 0.372110 4.934031 0.665352 -0.032151 5 C -0.032151 -0.027444 -0.035477 0.665352 4.826272 0.436065 6 C 0.665352 -0.035477 -0.027444 -0.032151 0.436065 4.826272 7 H 0.361518 -0.051596 0.003782 0.000279 0.005083 -0.035870 8 H -0.029620 0.365012 -0.032876 0.003799 0.000783 0.003153 9 H 0.001457 -0.036878 0.359956 -0.041394 -0.007411 0.003826 10 H 0.000279 0.003782 -0.051596 0.361518 -0.035870 0.005083 11 H 0.005844 -0.000094 0.006514 -0.050142 0.361684 -0.047954 12 H -0.050142 0.006514 -0.000094 0.005844 -0.047954 0.361684 13 H -0.041394 0.359956 -0.036878 0.001457 0.003826 -0.007411 14 H 0.003799 -0.032876 0.365012 -0.029620 0.003153 0.000783 7 8 9 10 11 12 1 C 0.361518 -0.029620 0.001457 0.000279 0.005844 -0.050142 2 C -0.051596 0.365012 -0.036878 0.003782 -0.000094 0.006514 3 C 0.003782 -0.032876 0.359956 -0.051596 0.006514 -0.000094 4 C 0.000279 0.003799 -0.041394 0.361518 -0.050142 0.005844 5 C 0.005083 0.000783 -0.007411 -0.035870 0.361684 -0.047954 6 C -0.035870 0.003153 0.003826 0.005083 -0.047954 0.361684 7 H 0.600759 -0.004175 0.000037 0.000013 -0.000168 -0.008066 8 H -0.004175 0.599438 -0.006973 -0.000141 0.000009 -0.000149 9 H 0.000037 -0.006973 0.606446 0.002561 -0.000180 0.000006 10 H 0.000013 -0.000141 0.002561 0.600759 -0.008066 -0.000168 11 H -0.000168 0.000009 -0.000180 -0.008066 0.615162 -0.005115 12 H -0.008066 -0.000149 0.000006 -0.000168 -0.005115 0.615163 13 H 0.002561 -0.037821 0.006713 0.000037 0.000006 -0.000180 14 H -0.000141 -0.000085 -0.037821 -0.004175 -0.000149 0.000009 13 14 1 C -0.041394 0.003799 2 C 0.359956 -0.032876 3 C -0.036878 0.365012 4 C 0.001457 -0.029620 5 C 0.003826 0.003153 6 C -0.007411 0.000783 7 H 0.002561 -0.000141 8 H -0.037821 -0.000085 9 H 0.006713 -0.037821 10 H 0.000037 -0.004175 11 H 0.000006 -0.000149 12 H -0.000180 0.000009 13 H 0.606446 -0.006973 14 H -0.006973 0.599438 Mulliken charges: 1 1 C -0.123176 2 C -0.298847 3 C -0.298847 4 C -0.123176 5 C -0.115912 6 C -0.115912 7 H 0.125985 8 H 0.139647 9 H 0.149654 10 H 0.125985 11 H 0.122649 12 H 0.122649 13 H 0.149654 14 H 0.139647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002809 2 C -0.009546 3 C -0.009546 4 C 0.002809 5 C 0.006737 6 C 0.006737 Electronic spatial extent (au): = 507.9417 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= -34.2407 YY= -34.5578 ZZ= -38.5498 XY= 0.0000 XZ= 0.0000 YZ= -0.3981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5421 YY= 1.2250 ZZ= -2.7670 XY= 0.0000 XZ= 0.0000 YZ= -0.3981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7798 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2219 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6530 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.6079 YYYY= -295.3042 ZZZZ= -60.7803 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1366 ZZZX= 0.0000 ZZZY= 1.8090 XXYY= -102.0045 XXZZ= -65.1627 YYZZ= -66.9981 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186380017205D+02 E-N=-9.770762985785D+02 KE= 2.310837023035D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184655 15.881989 2 O -10.184452 15.887308 3 O -10.181069 15.878976 4 O -10.181064 15.879135 5 O -10.178518 15.878778 6 O -10.178202 15.886135 7 O -0.830495 1.419850 8 O -0.734922 1.480961 9 O -0.734523 1.570840 10 O -0.612812 1.422664 11 O -0.582438 1.404490 12 O -0.500602 0.933606 13 O -0.482965 1.205253 14 O -0.437576 1.018059 15 O -0.414313 1.375480 16 O -0.409690 1.201854 17 O -0.385939 1.196469 18 O -0.364863 1.091190 19 O -0.328129 1.373496 20 O -0.313287 1.333979 21 O -0.299438 1.035280 22 O -0.205516 1.186059 23 V -0.016945 1.275294 24 V 0.087626 1.265619 25 V 0.097817 0.947541 26 V 0.140016 0.929817 27 V 0.141435 1.058146 28 V 0.153620 0.987770 29 V 0.168822 1.269110 30 V 0.174026 1.207920 31 V 0.194813 1.182827 32 V 0.212264 1.077052 33 V 0.234761 1.425882 34 V 0.256648 1.641018 35 V 0.270087 1.466497 36 V 0.342261 1.412939 37 V 0.409039 1.815646 38 V 0.482588 1.627671 39 V 0.487756 1.517010 40 V 0.530993 1.952682 41 V 0.552258 1.763478 42 V 0.582476 1.939360 43 V 0.586350 2.104141 44 V 0.601581 2.226875 45 V 0.608812 2.044103 46 V 0.637581 2.141699 47 V 0.643305 2.561900 48 V 0.648300 1.998636 49 V 0.662158 2.269716 50 V 0.724653 2.230719 51 V 0.734641 2.176384 52 V 0.766285 2.541656 53 V 0.834302 2.576950 54 V 0.850630 2.674096 55 V 0.852204 2.757452 56 V 0.865707 2.639849 57 V 0.877160 2.649819 58 V 0.910022 2.726818 59 V 0.913278 2.527789 60 V 0.943907 2.609290 61 V 0.953394 2.651191 62 V 0.965306 2.512893 63 V 1.063328 2.193375 64 V 1.066743 2.230654 65 V 1.086651 2.135808 66 V 1.166799 2.260642 67 V 1.251375 2.326552 68 V 1.345645 2.444693 69 V 1.386279 2.443065 70 V 1.411034 2.481225 71 V 1.508700 2.637620 72 V 1.517605 2.712978 73 V 1.578293 2.733202 74 V 1.598538 2.740742 75 V 1.703934 2.742525 76 V 1.727928 3.076804 77 V 1.853557 3.099436 78 V 1.861360 3.121119 79 V 1.902669 3.182535 80 V 1.934489 3.449540 81 V 1.944151 3.339059 82 V 2.007972 3.402816 83 V 2.037397 3.320350 84 V 2.055381 3.427070 85 V 2.181984 3.483521 86 V 2.188351 3.600423 87 V 2.227050 3.579615 88 V 2.238864 3.489131 89 V 2.328500 3.650003 90 V 2.384379 3.766535 91 V 2.390717 3.745085 92 V 2.521207 3.901045 93 V 2.531105 4.101528 94 V 2.560416 3.896919 95 V 2.609744 4.086243 96 V 2.679723 4.303417 97 V 2.692653 4.553585 98 V 2.744974 4.443535 99 V 2.946476 4.826016 100 V 3.176260 4.903943 101 V 4.099831 10.158027 102 V 4.161387 10.202297 103 V 4.172594 10.227733 104 V 4.373444 10.218104 105 V 4.386890 10.231540 106 V 4.602864 10.324529 Total kinetic energy from orbitals= 2.310837023035D+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 -0.000049229 -0.000225886 0.000118760 2 6 0.000264549 -0.000101373 -0.000003215 3 6 0.000265331 0.000101471 0.000003462 4 6 -0.000048977 0.000225992 -0.000118906 5 6 -0.000033076 0.000217507 0.000035903 6 6 -0.000032178 -0.000217549 -0.000035787 7 1 -0.000044638 0.000477872 0.000046759 8 1 -0.000458822 0.000219025 0.000293540 9 1 -0.000171574 0.000088249 0.000545007 10 1 -0.000044631 -0.000477894 -0.000046734 11 1 0.000492123 -0.000170394 -0.000044028 12 1 0.000491872 0.000170350 0.000043999 13 1 -0.000171519 -0.000088218 -0.000545007 14 1 -0.000459232 -0.000219152 -0.000293753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545007 RMS 0.000256580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581148 RMS 0.000213394 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 --- 0.00569 0.01180 0.01344 0.01553 0.01955 Eigenvalues --- 0.01987 0.02326 0.03784 0.04060 0.05444 Eigenvalues --- 0.05898 0.09170 0.09287 0.09416 0.12014 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20497 Eigenvalues --- 0.20734 0.21999 0.27707 0.30074 0.30532 Eigenvalues --- 0.33376 0.33376 0.34188 0.34188 0.35127 Eigenvalues --- 0.35140 0.35140 0.35160 0.35160 0.53499 Eigenvalues --- 0.55384 RFO step: Lambda=-1.02077753D-05 EMin= 5.68704158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00107947 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00038 0.00000 0.00125 0.00125 2.85800 R2 2.53783 0.00048 0.00000 0.00085 0.00085 2.53868 R3 2.05448 0.00048 0.00000 0.00137 0.00137 2.05584 R4 2.90882 0.00015 0.00000 0.00043 0.00043 2.90926 R5 2.07013 0.00058 0.00000 0.00170 0.00170 2.07183 R6 2.08395 0.00056 0.00000 0.00168 0.00168 2.08564 R7 2.85675 0.00038 0.00000 0.00125 0.00125 2.85800 R8 2.08395 0.00056 0.00000 0.00168 0.00168 2.08564 R9 2.07013 0.00058 0.00000 0.00170 0.00170 2.07183 R10 2.53783 0.00048 0.00000 0.00085 0.00085 2.53868 R11 2.05448 0.00048 0.00000 0.00137 0.00137 2.05584 R12 2.77227 0.00012 0.00000 0.00034 0.00034 2.77262 R13 2.05416 0.00052 0.00000 0.00147 0.00147 2.05563 R14 2.05416 0.00052 0.00000 0.00147 0.00147 2.05563 A1 2.10122 0.00007 0.00000 0.00038 0.00038 2.10160 A2 2.07169 -0.00008 0.00000 -0.00050 -0.00050 2.07118 A3 2.10822 0.00001 0.00000 0.00009 0.00009 2.10831 A4 1.95340 -0.00003 0.00000 -0.00033 -0.00033 1.95308 A5 1.93491 0.00005 0.00000 0.00008 0.00008 1.93498 A6 1.89112 0.00009 0.00000 0.00145 0.00145 1.89257 A7 1.91976 -0.00008 0.00000 -0.00091 -0.00091 1.91885 A8 1.91219 -0.00005 0.00000 -0.00048 -0.00048 1.91171 A9 1.84923 0.00002 0.00000 0.00025 0.00025 1.84948 A10 1.95340 -0.00003 0.00000 -0.00033 -0.00033 1.95308 A11 1.91219 -0.00005 0.00000 -0.00048 -0.00048 1.91171 A12 1.91976 -0.00008 0.00000 -0.00091 -0.00091 1.91885 A13 1.89112 0.00009 0.00000 0.00145 0.00145 1.89257 A14 1.93491 0.00005 0.00000 0.00008 0.00008 1.93498 A15 1.84923 0.00002 0.00000 0.00025 0.00025 1.84948 A16 2.10122 0.00007 0.00000 0.00038 0.00038 2.10160 A17 2.07169 -0.00008 0.00000 -0.00050 -0.00050 2.07118 A18 2.10822 0.00001 0.00000 0.00009 0.00009 2.10831 A19 2.10698 -0.00005 0.00000 -0.00018 -0.00018 2.10680 A20 2.10643 0.00011 0.00000 0.00061 0.00061 2.10704 A21 2.06961 -0.00006 0.00000 -0.00043 -0.00043 2.06917 A22 2.10698 -0.00005 0.00000 -0.00018 -0.00018 2.10680 A23 2.10643 0.00011 0.00000 0.00061 0.00061 2.10704 A24 2.06961 -0.00006 0.00000 -0.00043 -0.00043 2.06917 D1 0.52452 0.00005 0.00000 0.00065 0.00065 0.52518 D2 2.67505 -0.00003 0.00000 -0.00070 -0.00070 2.67435 D3 -1.58582 0.00008 0.00000 0.00049 0.00049 -1.58533 D4 -2.68551 0.00003 0.00000 0.00014 0.00014 -2.68537 D5 -0.53498 -0.00005 0.00000 -0.00122 -0.00122 -0.53620 D6 1.48733 0.00005 0.00000 -0.00003 -0.00003 1.48731 D7 -0.03326 0.00000 0.00000 -0.00073 -0.00073 -0.03399 D8 3.08795 -0.00002 0.00000 -0.00081 -0.00081 3.08714 D9 -3.10497 0.00002 0.00000 -0.00018 -0.00018 -3.10515 D10 0.01624 0.00001 0.00000 -0.00026 -0.00026 0.01598 D11 -0.73645 -0.00002 0.00000 -0.00028 -0.00028 -0.73673 D12 1.36163 0.00004 0.00000 0.00102 0.00102 1.36265 D13 -2.89552 -0.00001 0.00000 0.00052 0.00052 -2.89500 D14 -2.89552 -0.00001 0.00000 0.00052 0.00052 -2.89500 D15 -0.79744 0.00004 0.00000 0.00181 0.00181 -0.79563 D16 1.22860 -0.00001 0.00000 0.00131 0.00131 1.22991 D17 1.36163 0.00004 0.00000 0.00101 0.00101 1.36265 D18 -2.82347 0.00010 0.00000 0.00231 0.00231 -2.82116 D19 -0.79744 0.00004 0.00000 0.00181 0.00181 -0.79563 D20 0.52452 0.00005 0.00000 0.00066 0.00066 0.52518 D21 -2.68551 0.00003 0.00000 0.00014 0.00014 -2.68537 D22 -1.58582 0.00008 0.00000 0.00049 0.00049 -1.58533 D23 1.48734 0.00005 0.00000 -0.00003 -0.00003 1.48731 D24 2.67505 -0.00003 0.00000 -0.00070 -0.00070 2.67435 D25 -0.53497 -0.00005 0.00000 -0.00122 -0.00122 -0.53620 D26 -0.03326 0.00000 0.00000 -0.00073 -0.00073 -0.03399 D27 3.08795 -0.00002 0.00000 -0.00081 -0.00081 3.08714 D28 -3.10497 0.00002 0.00000 -0.00018 -0.00018 -3.10515 D29 0.01624 0.00001 0.00000 -0.00026 -0.00026 0.01598 D30 -0.24125 0.00001 0.00000 0.00084 0.00084 -0.24042 D31 2.92030 0.00002 0.00000 0.00091 0.00091 2.92120 D32 2.92030 0.00002 0.00000 0.00091 0.00091 2.92120 D33 -0.20134 0.00003 0.00000 0.00098 0.00098 -0.20036 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.003454 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-5.103882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113868 1.424974 0.064315 2 6 0 -1.195222 0.731406 -0.239938 3 6 0 -1.195222 -0.731405 0.239938 4 6 0 0.113867 -1.424974 -0.064315 5 6 0 1.260541 -0.726182 -0.104082 6 6 0 1.260541 0.726181 0.104082 7 1 0 0.116005 2.506174 0.184895 8 1 0 -2.037037 1.272049 0.208470 9 1 0 -1.361158 -0.761963 1.330635 10 1 0 0.116003 -2.506174 -0.184895 11 1 0 2.211222 -1.227329 -0.272447 12 1 0 2.211222 1.227328 0.272447 13 1 0 -1.361158 0.761964 -1.330635 14 1 0 -2.037038 -1.272048 -0.208470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512389 0.000000 3 C 2.528741 1.539512 0.000000 4 C 2.852850 2.528741 1.512389 0.000000 5 C 2.443500 2.858984 2.479748 1.343411 0.000000 6 C 1.343411 2.479748 2.858984 2.443500 1.467205 7 H 1.087905 2.247132 3.493461 3.939041 3.441162 8 H 2.161148 1.096366 2.173356 3.460453 3.868416 9 H 2.926083 2.173565 1.103671 2.135689 2.988812 10 H 3.939041 3.493461 2.247132 1.087905 2.117751 11 H 3.398090 3.929575 3.480278 2.116903 1.087791 12 H 2.116904 3.480278 3.929574 3.398090 2.204942 13 H 2.135689 1.103671 2.173565 2.926083 3.254584 14 H 3.460453 2.173356 1.096366 2.161147 3.344084 6 7 8 9 10 6 C 0.000000 7 H 2.117751 0.000000 8 H 3.344084 2.481776 0.000000 9 H 3.254583 3.765030 2.419354 0.000000 10 H 3.441162 5.025971 4.366382 2.742464 0.000000 11 H 2.204942 4.305595 4.952361 3.943138 2.456227 12 H 1.087791 2.456227 4.248977 4.223617 4.305594 13 H 2.988812 2.742465 1.756657 3.066710 3.765030 14 H 3.868416 4.366382 2.578036 1.756657 2.481776 11 12 13 14 11 H 0.000000 12 H 2.514409 0.000000 13 H 4.223617 3.943138 0.000000 14 H 4.248977 4.952361 2.419354 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 -0.113674 1.424975 -0.064315 2 6 0 1.195413 0.731402 0.239938 3 6 0 1.195408 -0.731410 -0.239938 4 6 0 -0.113683 -1.424974 0.064315 5 6 0 -1.260355 -0.726178 0.104082 6 6 0 -1.260350 0.726186 -0.104082 7 1 0 -0.115807 2.506175 -0.184895 8 1 0 2.037231 1.272042 -0.208470 9 1 0 1.361344 -0.761968 -1.330635 10 1 0 -0.115823 -2.506174 0.184895 11 1 0 -2.211037 -1.227322 0.272447 12 1 0 -2.211029 1.227336 -0.272447 13 1 0 1.361349 0.761959 1.330635 14 1 0 2.037222 -1.272055 0.208470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551834 5.0401144 2.6737923 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 218.5540425218 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CYCLOHEXADIENEDJ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000001 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) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 0.000038318 -0.000019874 -0.000023419 2 6 0.000044277 0.000069413 -0.000012948 3 6 0.000044356 -0.000069432 0.000012933 4 6 0.000038308 0.000019846 0.000023455 5 6 -0.000079254 -0.000037132 -0.000006891 6 6 -0.000079139 0.000037153 0.000006901 7 1 -0.000012924 -0.000011297 -0.000007126 8 1 0.000010567 0.000013689 0.000000313 9 1 0.000017655 -0.000008062 -0.000017823 10 1 -0.000012927 0.000011313 0.000007118 11 1 -0.000018698 0.000015619 0.000001028 12 1 -0.000018729 -0.000015608 -0.000001041 13 1 0.000017664 0.000008061 0.000017810 14 1 0.000010526 -0.000013690 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079254 RMS 0.000030076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090916 RMS 0.000024688 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= -4.76D-06 DEPred=-5.10D-06 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-03 DXNew= 5.0454D-01 2.3338D-02 Trust test= 9.33D-01 RLast= 7.78D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00569 0.01181 0.01345 0.01553 0.01958 Eigenvalues --- 0.01994 0.02327 0.03787 0.04069 0.05447 Eigenvalues --- 0.05911 0.09234 0.09280 0.09476 0.12012 Eigenvalues --- 0.15861 0.15958 0.15984 0.15998 0.20497 Eigenvalues --- 0.20891 0.21999 0.27356 0.30075 0.30898 Eigenvalues --- 0.33376 0.33598 0.33968 0.34188 0.35111 Eigenvalues --- 0.35136 0.35140 0.35160 0.35554 0.53499 Eigenvalues --- 0.57110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.31513848D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93827 0.06173 Iteration 1 RMS(Cart)= 0.00015784 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 2.85800 -0.00007 -0.00008 -0.00013 -0.00021 2.85779 R2 2.53868 -0.00009 -0.00005 -0.00009 -0.00015 2.53853 R3 2.05584 -0.00001 -0.00008 0.00007 -0.00002 2.05582 R4 2.90926 0.00007 -0.00003 0.00030 0.00028 2.90953 R5 2.07183 0.00000 -0.00010 0.00012 0.00001 2.07185 R6 2.08564 -0.00002 -0.00010 0.00006 -0.00004 2.08559 R7 2.85800 -0.00007 -0.00008 -0.00013 -0.00021 2.85779 R8 2.08564 -0.00002 -0.00010 0.00006 -0.00004 2.08559 R9 2.07183 0.00000 -0.00010 0.00012 0.00001 2.07185 R10 2.53868 -0.00009 -0.00005 -0.00009 -0.00015 2.53853 R11 2.05584 -0.00001 -0.00008 0.00007 -0.00002 2.05582 R12 2.77262 0.00001 -0.00002 0.00003 0.00001 2.77263 R13 2.05563 -0.00002 -0.00009 0.00004 -0.00005 2.05558 R14 2.05563 -0.00002 -0.00009 0.00004 -0.00005 2.05558 A1 2.10160 -0.00003 -0.00002 -0.00010 -0.00012 2.10148 A2 2.07118 0.00000 0.00003 -0.00005 -0.00002 2.07116 A3 2.10831 0.00003 -0.00001 0.00015 0.00015 2.10846 A4 1.95308 0.00000 0.00002 0.00004 0.00006 1.95313 A5 1.93498 -0.00002 0.00000 -0.00011 -0.00011 1.93487 A6 1.89257 -0.00001 -0.00009 -0.00006 -0.00015 1.89242 A7 1.91885 0.00002 0.00006 0.00005 0.00011 1.91896 A8 1.91171 0.00000 0.00003 0.00002 0.00005 1.91176 A9 1.84948 0.00000 -0.00002 0.00006 0.00004 1.84952 A10 1.95308 0.00000 0.00002 0.00004 0.00006 1.95313 A11 1.91171 0.00000 0.00003 0.00002 0.00005 1.91176 A12 1.91885 0.00002 0.00006 0.00005 0.00011 1.91896 A13 1.89257 -0.00001 -0.00009 -0.00006 -0.00015 1.89242 A14 1.93498 -0.00002 0.00000 -0.00011 -0.00011 1.93487 A15 1.84948 0.00000 -0.00002 0.00006 0.00004 1.84952 A16 2.10160 -0.00003 -0.00002 -0.00010 -0.00012 2.10148 A17 2.07118 0.00000 0.00003 -0.00005 -0.00002 2.07116 A18 2.10831 0.00003 -0.00001 0.00015 0.00015 2.10846 A19 2.10680 0.00003 0.00001 0.00007 0.00008 2.10688 A20 2.10704 -0.00001 -0.00004 0.00003 -0.00001 2.10703 A21 2.06917 -0.00002 0.00003 -0.00011 -0.00008 2.06910 A22 2.10680 0.00003 0.00001 0.00007 0.00008 2.10688 A23 2.10704 -0.00001 -0.00004 0.00003 -0.00001 2.10703 A24 2.06917 -0.00002 0.00003 -0.00010 -0.00008 2.06910 D1 0.52518 -0.00001 -0.00004 -0.00014 -0.00018 0.52500 D2 2.67435 0.00000 0.00004 -0.00012 -0.00008 2.67427 D3 -1.58533 -0.00001 -0.00003 -0.00015 -0.00018 -1.58551 D4 -2.68537 -0.00001 -0.00001 -0.00004 -0.00004 -2.68541 D5 -0.53620 0.00000 0.00008 -0.00002 0.00006 -0.53614 D6 1.48731 -0.00001 0.00000 -0.00004 -0.00004 1.48727 D7 -0.03399 0.00000 0.00004 0.00020 0.00025 -0.03374 D8 3.08714 0.00000 0.00005 0.00007 0.00012 3.08726 D9 -3.10515 0.00000 0.00001 0.00011 0.00012 -3.10503 D10 0.01598 0.00000 0.00002 -0.00003 -0.00001 0.01597 D11 -0.73673 0.00000 0.00002 0.00002 0.00004 -0.73669 D12 1.36265 -0.00001 -0.00006 -0.00001 -0.00008 1.36257 D13 -2.89500 0.00000 -0.00003 0.00010 0.00007 -2.89494 D14 -2.89500 0.00000 -0.00003 0.00010 0.00007 -2.89494 D15 -0.79563 0.00000 -0.00011 0.00006 -0.00005 -0.79568 D16 1.22991 0.00001 -0.00008 0.00017 0.00009 1.23000 D17 1.36265 -0.00001 -0.00006 -0.00002 -0.00008 1.36257 D18 -2.82116 -0.00002 -0.00014 -0.00005 -0.00019 -2.82136 D19 -0.79563 0.00000 -0.00011 0.00006 -0.00005 -0.79568 D20 0.52518 -0.00001 -0.00004 -0.00014 -0.00018 0.52500 D21 -2.68537 -0.00001 -0.00001 -0.00003 -0.00004 -2.68541 D22 -1.58533 -0.00001 -0.00003 -0.00015 -0.00018 -1.58551 D23 1.48731 -0.00001 0.00000 -0.00004 -0.00004 1.48727 D24 2.67435 0.00000 0.00004 -0.00012 -0.00008 2.67427 D25 -0.53620 0.00000 0.00008 -0.00002 0.00006 -0.53614 D26 -0.03399 0.00000 0.00005 0.00021 0.00025 -0.03374 D27 3.08714 0.00000 0.00005 0.00007 0.00012 3.08726 D28 -3.10515 0.00000 0.00001 0.00011 0.00012 -3.10503 D29 0.01598 0.00000 0.00002 -0.00003 -0.00001 0.01597 D30 -0.24042 -0.00001 -0.00005 -0.00029 -0.00034 -0.24076 D31 2.92120 -0.00001 -0.00006 -0.00016 -0.00021 2.92099 D32 2.92120 -0.00001 -0.00006 -0.00016 -0.00021 2.92099 D33 -0.20036 -0.00001 -0.00006 -0.00003 -0.00009 -0.20045 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.888985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3434 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5395 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1037 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5124 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.1037 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3434 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.413 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6699 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7971 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.903 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8664 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4363 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.942 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.533 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9675 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.903 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.533 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.942 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4363 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8664 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9675 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.413 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6699 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7971 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7105 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7245 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5549 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7106 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7245 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5549 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0904 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.229 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8328 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8603 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7217 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2165 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9475 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.88 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.912 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9156 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2114 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.074 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.8714 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8715 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5862 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4685 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.074 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6407 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5861 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0904 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8604 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8328 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2165 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.229 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7218 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9476 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.88 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.912 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9156 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7749 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3726 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3726 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.48 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113868 1.424974 0.064315 2 6 0 -1.195222 0.731406 -0.239938 3 6 0 -1.195222 -0.731405 0.239938 4 6 0 0.113867 -1.424974 -0.064315 5 6 0 1.260541 -0.726182 -0.104082 6 6 0 1.260541 0.726181 0.104082 7 1 0 0.116005 2.506174 0.184895 8 1 0 -2.037037 1.272049 0.208470 9 1 0 -1.361158 -0.761963 1.330635 10 1 0 0.116003 -2.506174 -0.184895 11 1 0 2.211222 -1.227329 -0.272447 12 1 0 2.211222 1.227328 0.272447 13 1 0 -1.361158 0.761964 -1.330635 14 1 0 -2.037038 -1.272048 -0.208470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512389 0.000000 3 C 2.528741 1.539512 0.000000 4 C 2.852850 2.528741 1.512389 0.000000 5 C 2.443500 2.858984 2.479748 1.343411 0.000000 6 C 1.343411 2.479748 2.858984 2.443500 1.467205 7 H 1.087905 2.247132 3.493461 3.939041 3.441162 8 H 2.161148 1.096366 2.173356 3.460453 3.868416 9 H 2.926083 2.173565 1.103671 2.135689 2.988812 10 H 3.939041 3.493461 2.247132 1.087905 2.117751 11 H 3.398090 3.929575 3.480278 2.116903 1.087791 12 H 2.116904 3.480278 3.929574 3.398090 2.204942 13 H 2.135689 1.103671 2.173565 2.926083 3.254584 14 H 3.460453 2.173356 1.096366 2.161147 3.344084 6 7 8 9 10 6 C 0.000000 7 H 2.117751 0.000000 8 H 3.344084 2.481776 0.000000 9 H 3.254583 3.765030 2.419354 0.000000 10 H 3.441162 5.025971 4.366382 2.742464 0.000000 11 H 2.204942 4.305595 4.952361 3.943138 2.456227 12 H 1.087791 2.456227 4.248977 4.223617 4.305594 13 H 2.988812 2.742465 1.756657 3.066710 3.765030 14 H 3.868416 4.366382 2.578036 1.756657 2.481776 11 12 13 14 11 H 0.000000 12 H 2.514409 0.000000 13 H 4.223617 3.943138 0.000000 14 H 4.248977 4.952361 2.419354 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 -0.113674 1.424975 -0.064315 2 6 0 1.195413 0.731402 0.239938 3 6 0 1.195408 -0.731410 -0.239938 4 6 0 -0.113683 -1.424974 0.064315 5 6 0 -1.260355 -0.726178 0.104082 6 6 0 -1.260350 0.726186 -0.104082 7 1 0 -0.115807 2.506175 -0.184895 8 1 0 2.037231 1.272042 -0.208470 9 1 0 1.361344 -0.761968 -1.330635 10 1 0 -0.115823 -2.506174 0.184895 11 1 0 -2.211037 -1.227322 0.272447 12 1 0 -2.211029 1.227336 -0.272447 13 1 0 1.361349 0.761959 1.330635 14 1 0 2.037222 -1.272055 0.208470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551834 5.0401144 2.6737923 ********************************************************************** 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 -- -10.17845 -0.83029 -0.73484 -0.73429 -0.61255 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48285 -0.43743 -0.41426 Alpha occ. eigenvalues -- -0.40953 -0.38585 -0.36470 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -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 0.21215 Alpha virt. eigenvalues -- 0.23456 0.25637 0.26983 0.34208 0.40885 Alpha virt. eigenvalues -- 0.48236 0.48783 0.53098 0.55216 0.58231 Alpha virt. eigenvalues -- 0.58620 0.60159 0.60877 0.63735 0.64309 Alpha virt. eigenvalues -- 0.64832 0.66194 0.72454 0.73460 0.76566 Alpha virt. eigenvalues -- 0.83396 0.85022 0.85166 0.86524 0.87669 Alpha virt. eigenvalues -- 0.90945 0.91244 0.94334 0.95276 0.96494 Alpha virt. eigenvalues -- 1.06342 1.06649 1.08630 1.16667 1.25066 Alpha virt. eigenvalues -- 1.34542 1.38592 1.41096 1.50851 1.51742 Alpha virt. eigenvalues -- 1.57912 1.59842 1.70363 1.72754 1.85286 Alpha virt. eigenvalues -- 1.86105 1.90204 1.93343 1.94361 2.00708 Alpha virt. eigenvalues -- 2.03634 2.05491 2.18135 2.18771 2.22643 Alpha virt. eigenvalues -- 2.23825 2.32789 2.38330 2.38949 2.52015 Alpha virt. eigenvalues -- 2.53029 2.55991 2.60913 2.67931 2.69175 Alpha virt. eigenvalues -- 2.74431 2.94588 3.17474 4.09913 4.16090 Alpha virt. eigenvalues -- 4.17207 4.37331 4.38662 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 0.69184 0.69463 -0.11408 2 2S 0.00084 0.00113 0.03441 0.03456 -0.00615 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 -0.01048 -0.01073 0.00523 7 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 8 3PY -0.00130 -0.00170 0.00187 0.00162 -0.00154 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -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 0.70173 0.70184 -0.02281 -0.02499 0.00257 17 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 19 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 20 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 21 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 22 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 23 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 24 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 28 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 29 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 30 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70174 -0.70184 -0.02285 0.02496 0.00257 32 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 33 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 34 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 35 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 36 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 37 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 38 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 39 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 42 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 43 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 44 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 45 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02274 -0.02484 0.69280 -0.69367 -0.11408 47 2S 0.00084 -0.00113 0.03446 -0.03451 -0.00615 48 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 49 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 50 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 51 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 52 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 53 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 54 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00638 0.00646 0.00087 56 4YY -0.00030 0.00034 -0.00647 0.00647 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 58 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 59 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 60 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00113 -0.00184 0.11379 -0.10141 0.69262 62 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 63 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 64 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 67 3PX 0.00016 0.00100 0.00165 -0.00203 -0.00130 68 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 69 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 70 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 75 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00113 0.00184 0.11365 0.10157 0.69262 77 2S -0.00011 0.00020 0.00516 0.00470 0.03442 78 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 79 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 80 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 82 3PX 0.00016 -0.00100 0.00165 0.00203 -0.00130 83 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 84 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 85 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 90 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00109 0.00008 93 8 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 96 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17845 -0.83029 -0.73484 -0.73429 -0.61255 1 1 C 1S 0.10184 -0.09270 0.01521 -0.12678 0.01447 2 2S 0.00550 0.17661 -0.02997 0.24689 -0.02805 3 2PX -0.00014 -0.01119 0.10976 -0.02209 0.16965 4 2PY -0.00014 -0.05460 0.01062 -0.02036 0.00570 5 2PZ -0.00001 0.00629 0.01060 0.00578 0.03165 6 3S -0.00799 0.11313 -0.02382 0.19781 -0.04083 7 3PX 0.00095 0.00119 0.01981 0.00002 0.04194 8 3PY 0.00295 -0.00358 0.00227 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 0.00182 0.00154 0.00233 0.00231 15 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 16 2 C 1S -0.00186 -0.08896 -0.11096 -0.06271 -0.10246 17 2S -0.00027 0.16570 0.21507 0.12103 0.20647 18 2PX -0.00004 -0.03691 0.02491 -0.04250 0.01911 19 2PY 0.00000 -0.01990 -0.04049 0.06395 0.09802 20 2PZ 0.00001 -0.01382 -0.01053 -0.00032 0.04015 21 3S 0.00313 0.13096 0.18364 0.10488 0.20509 22 3PX -0.00096 -0.00842 0.01145 -0.00690 0.00976 23 3PY -0.00038 -0.00475 -0.00568 0.01380 0.03515 24 3PZ -0.00051 0.00131 -0.00141 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 0.00012 26 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00082 0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00304 -0.00533 31 3 C 1S 0.00186 -0.08896 -0.11096 0.06271 0.10246 32 2S 0.00027 0.16570 0.21507 -0.12104 -0.20647 33 2PX 0.00004 -0.03691 0.02491 0.04250 -0.01911 34 2PY 0.00000 0.01990 0.04049 0.06395 0.09802 35 2PZ 0.00001 0.01382 0.01053 -0.00032 0.04015 36 3S -0.00313 0.13096 0.18363 -0.10489 -0.20509 37 3PX 0.00096 -0.00842 0.01145 0.00690 -0.00976 38 3PY -0.00038 0.00475 0.00568 0.01380 0.03515 39 3PZ -0.00051 -0.00131 0.00141 0.00217 0.01682 40 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00012 41 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ 0.00003 -0.00287 0.00019 0.00082 -0.00339 43 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0.17370 -0.18841 -0.00860 0.25128 0.09965 76 6 C 1S -0.01262 -0.01242 0.00363 0.00132 0.03137 77 2S 0.10377 -0.05498 0.04846 0.28256 0.54302 78 2PX -0.06664 -0.02806 0.08518 0.10420 0.25668 79 2PY -0.10616 -0.08229 -0.06826 -0.13924 0.06667 80 2PZ -0.00955 0.01985 0.01135 0.00495 -0.02647 81 3S 0.27594 -0.44311 0.81074 -0.33484 -1.71523 82 3PX -0.05745 0.02085 0.75677 -0.09494 -1.10157 83 3PY 0.26269 0.08964 0.01909 0.11989 0.63331 84 3PZ -0.08303 -0.00226 0.09818 -0.03789 -0.26471 85 4XX 0.34223 0.14724 -0.19999 0.06944 -0.15816 86 4YY -0.19787 -0.11804 0.00162 -0.21747 0.00406 87 4ZZ -0.13840 -0.11482 0.23216 0.15383 0.22324 88 4XY -0.20782 0.45449 0.12178 0.22504 -0.12766 89 4XZ -0.01468 -0.08801 0.00213 0.04738 -0.30346 90 4YZ 0.17370 -0.18841 0.00860 0.25128 -0.09965 91 7 H 1S -0.20291 0.04565 0.27025 -0.12305 0.01472 92 2S -0.05377 0.17834 -0.24310 -0.01827 0.04306 93 8 H 1S 0.04739 -0.12986 0.08779 0.10657 -0.15955 94 2S 0.12819 -0.17347 -0.00662 0.03280 -0.01736 95 9 H 1S 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73 4XY -0.20396 0.44643 -0.15831 0.51956 -0.64370 74 4XZ -0.11660 0.06700 -0.11398 -0.02468 0.09498 75 4YZ 0.03533 -0.15351 0.02051 -0.11109 -0.10116 76 6 C 1S 0.04294 0.02458 -0.02478 0.00566 0.06884 77 2S 0.17440 -0.14708 0.12654 0.13302 -0.12427 78 2PX -0.12392 -0.37524 0.23980 0.30244 -0.09643 79 2PY -0.13880 -0.31750 0.01367 0.35993 0.04082 80 2PZ -0.01314 0.00280 0.03282 -0.01330 -0.02551 81 3S -2.08697 -0.94265 1.05517 -0.01341 -2.08138 82 3PX -1.34233 -0.45195 0.44033 0.82572 -0.83743 83 3PY 0.04416 -0.18385 0.47835 1.51745 0.76028 84 3PZ -0.14090 -0.05019 0.03177 -0.18283 -0.17153 85 4XX -0.43871 -0.12554 0.52424 0.62331 0.35830 86 4YY 0.18037 -0.18081 -0.26204 -0.51665 -0.48585 87 4ZZ 0.31614 0.24977 -0.17417 -0.05159 0.32926 88 4XY -0.20396 -0.44642 0.15830 0.51955 -0.64371 89 4XZ -0.11660 -0.06700 0.11398 -0.02468 0.09498 90 4YZ -0.03533 -0.15351 0.02051 0.11109 0.10116 91 7 H 1S -0.14749 0.19995 0.17515 0.03471 0.22470 92 2S 0.24575 -0.01980 -0.08318 0.02739 0.03524 93 8 H 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0.00000 0.00012 0.00035 0.00004 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00006 0.00014 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00014 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00026 101 12 H 1S -0.00199 0.03137 0.07575 0.02065 0.00234 102 2S -0.00119 0.01199 0.05028 0.01349 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15739 85 4XX 0.00177 0.00000 0.00000 0.00000 0.00131 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00315 -0.00047 -0.00078 0.00000 -0.00003 92 2S -0.00961 -0.00217 -0.00605 -0.00003 -0.00068 93 8 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 94 2S 0.00092 0.00124 0.00040 -0.00010 -0.00002 95 9 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 96 2S 0.00080 0.00059 0.00066 0.00131 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00041 -0.00299 -0.00017 0.00000 100 2S -0.01626 0.00059 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 102 2S 0.03139 0.02649 0.00792 0.00077 0.00420 103 13 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00007 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00001 -0.00064 0.21525 94 2S -0.00067 -0.00284 0.11367 0.15703 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00091 0.21337 96 2S 0.00000 0.00003 -0.00118 -0.00488 0.11382 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00014 0.00020 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 -0.00001 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00583 0.00000 -0.00014 0.00000 103 13 H 1S 0.00000 0.00020 -0.00046 -0.00741 0.00000 104 2S 0.00021 0.00213 -0.00766 -0.02222 0.00047 105 14 H 1S 0.00000 0.00000 0.00000 -0.00005 -0.00046 106 2S 0.00000 -0.00014 -0.00005 0.00003 -0.00741 96 97 98 99 100 96 2S 0.16547 97 10 H 1S 0.00021 0.21637 98 2S 0.00213 0.11352 0.15729 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21739 100 2S -0.00017 -0.00103 -0.00583 0.11592 0.16573 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S 0.00047 0.00000 0.00000 0.00000 0.00000 104 2S 0.00576 0.00000 0.00003 0.00000 0.00001 105 14 H 1S -0.00766 -0.00001 -0.00064 0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16573 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16547 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 0.00001 -0.00091 -0.00488 0.11367 106 106 2S 0.15703 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 0.53298 7 3PX 0.18347 8 3PY 0.23512 9 3PZ 0.41585 10 4XX 0.00015 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00645 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70619 19 2PY 0.69367 20 2PZ 0.71188 21 3S 0.59795 22 3PX 0.30107 23 3PY 0.25603 24 3PZ 0.33247 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00562 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70619 34 2PY 0.69367 35 2PZ 0.71188 36 3S 0.59795 37 3PX 0.30107 38 3PY 0.25603 39 3PZ 0.33247 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00562 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74272 49 2PY 0.73830 50 2PZ 0.56637 51 3S 0.53298 52 3PX 0.18347 53 3PY 0.23512 54 3PZ 0.41585 55 4XX 0.00015 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00645 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70865 63 2PX 0.75975 64 2PY 0.73305 65 2PZ 0.57771 66 3S 0.50234 67 3PX 0.20188 68 3PY 0.20062 69 3PZ 0.43062 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00533 76 6 C 1S 1.99184 77 2S 0.70865 78 2PX 0.75975 79 2PY 0.73305 80 2PZ 0.57771 81 3S 0.50234 82 3PX 0.20188 83 3PY 0.20062 84 3PZ 0.43062 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00533 91 7 H 1S 0.53225 92 2S 0.34175 93 8 H 1S 0.53050 94 2S 0.32997 95 9 H 1S 0.52573 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34175 99 11 H 1S 0.53342 100 2S 0.34384 101 12 H 1S 0.53342 102 2S 0.34384 103 13 H 1S 0.52573 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934297 0.371961 -0.028062 -0.039848 -0.032218 0.665076 2 C 0.371961 5.031035 0.372938 -0.028062 -0.027359 -0.035422 3 C -0.028062 0.372938 5.031035 0.371961 -0.035422 -0.027359 4 C -0.039848 -0.028062 0.371961 4.934297 0.665076 -0.032218 5 C -0.032218 -0.027359 -0.035422 0.665076 4.826569 0.435973 6 C 0.665076 -0.035422 -0.027359 -0.032218 0.435973 4.826569 7 H 0.361427 -0.051514 0.003777 0.000278 0.005069 -0.035831 8 H -0.029593 0.364906 -0.032921 0.003801 0.000777 0.003139 9 H 0.001471 -0.036904 0.359888 -0.041253 -0.007362 0.003805 10 H 0.000278 0.003777 -0.051514 0.361427 -0.035831 0.005069 11 H 0.005825 -0.000093 0.006477 -0.050007 0.361577 -0.047875 12 H -0.050007 0.006477 -0.000093 0.005825 -0.047876 0.361577 13 H -0.041253 0.359888 -0.036904 0.001471 0.003805 -0.007362 14 H 0.003801 -0.032921 0.364906 -0.029593 0.003139 0.000777 7 8 9 10 11 12 1 C 0.361427 -0.029593 0.001471 0.000278 0.005825 -0.050007 2 C -0.051514 0.364906 -0.036904 0.003777 -0.000093 0.006477 3 C 0.003777 -0.032921 0.359888 -0.051514 0.006477 -0.000093 4 C 0.000278 0.003801 -0.041253 0.361427 -0.050007 0.005825 5 C 0.005069 0.000777 -0.007362 -0.035831 0.361577 -0.047876 6 C -0.035831 0.003139 0.003805 0.005069 -0.047875 0.361577 7 H 0.600696 -0.004158 0.000035 0.000013 -0.000167 -0.008025 8 H -0.004158 0.599609 -0.006984 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006984 0.606480 0.002540 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002540 0.600696 -0.008025 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008025 0.614956 -0.005098 12 H -0.008025 -0.000148 0.000007 -0.000167 -0.005098 0.614956 13 H 0.002540 -0.037746 0.006699 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000080 -0.037746 -0.004158 -0.000148 0.000009 13 14 1 C -0.041253 0.003801 2 C 0.359888 -0.032921 3 C -0.036904 0.364906 4 C 0.001471 -0.029593 5 C 0.003805 0.003139 6 C -0.007362 0.000777 7 H 0.002540 -0.000140 8 H -0.037746 -0.000080 9 H 0.006699 -0.037746 10 H 0.000035 -0.004158 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606480 -0.006984 14 H -0.006984 0.599609 Mulliken charges: 1 1 C -0.123155 2 C -0.298706 3 C -0.298706 4 C -0.123155 5 C -0.115917 6 C -0.115917 7 H 0.126003 8 H 0.139531 9 H 0.149502 10 H 0.126003 11 H 0.122742 12 H 0.122742 13 H 0.149502 14 H 0.139531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002848 2 C -0.009673 3 C -0.009673 4 C 0.002848 5 C 0.006825 6 C 0.006825 Electronic spatial extent (au): = 508.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3776 Y= 0.0000 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2370 YY= -34.5704 ZZ= -38.5585 XY= 0.0000 XZ= 0.0000 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5516 YY= 1.2182 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8039 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2127 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6607 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9402 YYYY= -295.4373 ZZZZ= -60.8296 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1388 ZZZX= 0.0000 ZZZY= 1.8205 XXYY= -102.1048 XXZZ= -65.2346 YYZZ= -67.0416 XXYZ= -2.9995 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185540425218D+02 E-N=-9.768968245973D+02 KE= 2.310694584857D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184929 15.882062 2 O -10.184726 15.887381 3 O -10.181301 15.879034 4 O -10.181296 15.879194 5 O -10.178763 15.878830 6 O -10.178447 15.886182 7 O -0.830294 1.419569 8 O -0.734837 1.480510 9 O -0.734294 1.570583 10 O -0.612554 1.422334 11 O -0.582387 1.404184 12 O -0.500389 0.933212 13 O -0.482851 1.204782 14 O -0.437432 1.017452 15 O -0.414262 1.375190 16 O -0.409528 1.201311 17 O -0.385852 1.195959 18 O -0.364704 1.090209 19 O -0.328119 1.372476 20 O -0.313202 1.333329 21 O -0.299447 1.035142 22 O -0.205535 1.185802 23 V -0.017123 1.275017 24 V 0.087398 1.264625 25 V 0.097600 0.948977 26 V 0.139798 0.930330 27 V 0.141198 1.058675 28 V 0.153437 0.988365 29 V 0.168538 1.271022 30 V 0.173884 1.208548 31 V 0.194512 1.184326 32 V 0.212149 1.077934 33 V 0.234564 1.426868 34 V 0.256370 1.641206 35 V 0.269833 1.467280 36 V 0.342082 1.413762 37 V 0.408853 1.817028 38 V 0.482361 1.628743 39 V 0.487835 1.517352 40 V 0.530977 1.953156 41 V 0.552155 1.763353 42 V 0.582308 1.938775 43 V 0.586202 2.105856 44 V 0.601593 2.225741 45 V 0.608768 2.045242 46 V 0.637346 2.140608 47 V 0.643090 2.560972 48 V 0.648316 1.998544 49 V 0.661941 2.269345 50 V 0.724537 2.229392 51 V 0.734603 2.176050 52 V 0.765656 2.541348 53 V 0.833964 2.578698 54 V 0.850219 2.671974 55 V 0.851658 2.756124 56 V 0.865238 2.638289 57 V 0.876693 2.647791 58 V 0.909454 2.725628 59 V 0.912443 2.524875 60 V 0.943342 2.608251 61 V 0.952763 2.654161 62 V 0.964943 2.506285 63 V 1.063415 2.192691 64 V 1.066489 2.232665 65 V 1.086298 2.133342 66 V 1.166674 2.259384 67 V 1.250663 2.325850 68 V 1.345420 2.443871 69 V 1.385924 2.441958 70 V 1.410963 2.481185 71 V 1.508512 2.637290 72 V 1.517420 2.712476 73 V 1.579124 2.734260 74 V 1.598424 2.740542 75 V 1.703634 2.741583 76 V 1.727545 3.076504 77 V 1.852858 3.098346 78 V 1.861052 3.120672 79 V 1.902037 3.181335 80 V 1.933433 3.447983 81 V 1.943610 3.337629 82 V 2.007084 3.402750 83 V 2.036344 3.319166 84 V 2.054915 3.426109 85 V 2.181347 3.483680 86 V 2.187712 3.600028 87 V 2.226429 3.577572 88 V 2.238249 3.487584 89 V 2.327888 3.649257 90 V 2.383297 3.765012 91 V 2.389488 3.743299 92 V 2.520147 3.898552 93 V 2.530287 4.099424 94 V 2.559910 3.895217 95 V 2.609127 4.085040 96 V 2.679306 4.302211 97 V 2.691749 4.551954 98 V 2.744315 4.443007 99 V 2.945879 4.824396 100 V 3.174736 4.902210 101 V 4.099135 10.157215 102 V 4.160902 10.201405 103 V 4.172065 10.226215 104 V 4.373308 10.218004 105 V 4.386616 10.231077 106 V 4.602362 10.324014 Total kinetic energy from orbitals= 2.310694584857D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|JDN15|06-Mar- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,0.1138675952,1.4249 743687,0.0643149262|C,-1.1952215903,0.7314061827,-0.2399379533|C,-1.19 52221031,-0.73140529,0.2399381331|C,0.1138666255,-1.4249744675,-0.0643 148081|C,1.2605410473,-0.7261821422,-0.1040815252|C,1.2605414215,0.726 1810826,0.1040818104|H,0.1160049265,2.5061743291,0.1848952137|H,-2.037 0374216,1.272049466,0.2084696255|H,-1.3611579567,-0.7619627541,1.33063 54087|H,0.1160031208,-2.5061744936,-0.1848947644|H,2.2112216134,-1.227 3294754,-0.2724465741|H,2.2112224114,1.2273275824,0.2724472485|H,-1.36 11575629,0.7619636991,-1.3306351973|H,-2.0370381269,-1.2720480877,-0.2 084695437||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189118|RMSD=2.1 79e-009|RMSF=3.008e-005|Dipole=-0.1485404,0.,0.0000001|Quadrupole=1.15 35838,0.9057207,-2.0593045,-0.0000006,0.0000007,0.2982382|PG=C01 [X(C6 H8)]||@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 17:46:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CYCLOHEXADIENEDJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1138675952,1.4249743687,0.0643149262 C,0,-1.1952215903,0.7314061827,-0.2399379533 C,0,-1.1952221031,-0.73140529,0.2399381331 C,0,0.1138666255,-1.4249744675,-0.0643148081 C,0,1.2605410473,-0.7261821422,-0.1040815252 C,0,1.2605414215,0.7261810826,0.1040818104 H,0,0.1160049265,2.5061743291,0.1848952137 H,0,-2.0370374216,1.272049466,0.2084696255 H,0,-1.3611579567,-0.7619627541,1.3306354087 H,0,0.1160031208,-2.5061744936,-0.1848947644 H,0,2.2112216134,-1.2273294754,-0.2724465741 H,0,2.2112224114,1.2273275824,0.2724472485 H,0,-1.3611575629,0.7619636991,-1.3306351973 H,0,-2.0370381269,-1.2720480877,-0.2084695437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3434 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5395 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1037 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5124 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1037 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3434 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.413 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6699 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7971 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.903 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8664 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.4363 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.942 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.533 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.9675 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.903 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.533 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.942 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4363 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8664 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.9675 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.413 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6699 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.7971 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7105 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7245 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5549 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7106 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7245 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5549 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0904 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.229 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -90.8328 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8603 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7217 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 85.2165 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.9475 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.88 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.912 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.9156 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.2114 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.074 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -165.8714 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8715 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.5862 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 70.4685 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 78.074 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -161.6407 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -45.5861 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0904 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8604 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8328 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2165 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 153.229 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -30.7218 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9476 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.88 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.912 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.9156 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.7749 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3726 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3726 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.48 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 0.113868 1.424974 0.064315 2 6 0 -1.195222 0.731406 -0.239938 3 6 0 -1.195222 -0.731405 0.239938 4 6 0 0.113867 -1.424974 -0.064315 5 6 0 1.260541 -0.726182 -0.104082 6 6 0 1.260541 0.726181 0.104082 7 1 0 0.116005 2.506174 0.184895 8 1 0 -2.037037 1.272049 0.208470 9 1 0 -1.361158 -0.761963 1.330635 10 1 0 0.116003 -2.506174 -0.184895 11 1 0 2.211222 -1.227329 -0.272447 12 1 0 2.211222 1.227328 0.272447 13 1 0 -1.361158 0.761964 -1.330635 14 1 0 -2.037038 -1.272048 -0.208470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512389 0.000000 3 C 2.528741 1.539512 0.000000 4 C 2.852850 2.528741 1.512389 0.000000 5 C 2.443500 2.858984 2.479748 1.343411 0.000000 6 C 1.343411 2.479748 2.858984 2.443500 1.467205 7 H 1.087905 2.247132 3.493461 3.939041 3.441162 8 H 2.161148 1.096366 2.173356 3.460453 3.868416 9 H 2.926083 2.173565 1.103671 2.135689 2.988812 10 H 3.939041 3.493461 2.247132 1.087905 2.117751 11 H 3.398090 3.929575 3.480278 2.116903 1.087791 12 H 2.116904 3.480278 3.929574 3.398090 2.204942 13 H 2.135689 1.103671 2.173565 2.926083 3.254584 14 H 3.460453 2.173356 1.096366 2.161147 3.344084 6 7 8 9 10 6 C 0.000000 7 H 2.117751 0.000000 8 H 3.344084 2.481776 0.000000 9 H 3.254583 3.765030 2.419354 0.000000 10 H 3.441162 5.025971 4.366382 2.742464 0.000000 11 H 2.204942 4.305595 4.952361 3.943138 2.456227 12 H 1.087791 2.456227 4.248977 4.223617 4.305594 13 H 2.988812 2.742465 1.756657 3.066710 3.765030 14 H 3.868416 4.366382 2.578036 1.756657 2.481776 11 12 13 14 11 H 0.000000 12 H 2.514409 0.000000 13 H 4.223617 3.943138 0.000000 14 H 4.248977 4.952361 2.419354 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 -0.113674 1.424975 -0.064315 2 6 0 1.195413 0.731402 0.239938 3 6 0 1.195408 -0.731410 -0.239938 4 6 0 -0.113683 -1.424974 0.064315 5 6 0 -1.260355 -0.726178 0.104082 6 6 0 -1.260350 0.726186 -0.104082 7 1 0 -0.115807 2.506175 -0.184895 8 1 0 2.037231 1.272042 -0.208470 9 1 0 1.361344 -0.761968 -1.330635 10 1 0 -0.115823 -2.506174 0.184895 11 1 0 -2.211037 -1.227322 0.272447 12 1 0 -2.211029 1.227336 -0.272447 13 1 0 1.361349 0.761959 1.330635 14 1 0 2.037222 -1.272055 0.208470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551834 5.0401144 2.6737923 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214812487457 2.692812130654 -0.121537385674 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 -0.214812487457 2.692812130654 -0.121537385674 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 -0.214812487457 2.692812130654 -0.121537385674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214812487457 2.692812130654 -0.121537385674 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.259002857144 1.382149334097 0.453417231666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.259002857144 1.382149334097 0.453417231666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.259002857144 1.382149334097 0.453417231666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.259002857144 1.382149334097 0.453417231666 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.258993914012 -1.382163733282 -0.453417149273 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 2.258993914012 -1.382163733282 -0.453417149273 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 2.258993914012 -1.382163733282 -0.453417149273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.258993914012 -1.382163733282 -0.453417149273 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214829966253 -2.692810662627 0.121537584715 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 -0.214829966253 -2.692810662627 0.121537584715 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 -0.214829966253 -2.692810662627 0.121537584715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214829966253 -2.692810662627 0.121537584715 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.381725852050 -1.372276774192 0.196685789270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.381725852050 -1.372276774192 0.196685789270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.381725852050 -1.372276774192 0.196685789270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.381725852050 -1.372276774192 0.196685789270 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.381716717793 1.372291966207 -0.196685905909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.381716717793 1.372291966207 -0.196685905909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.381716717793 1.372291966207 -0.196685905909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.381716717793 1.372291966207 -0.196685905909 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218844131979 4.735983965089 -0.349401106153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.218844131979 4.735983965089 -0.349401106153 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.849807895978 2.403811371018 -0.393950288145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.849807895978 2.403811371018 -0.393950288145 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.572567025929 -1.439910096069 -2.514536293996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.572567025929 -1.439910096069 -2.514536293996 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218874683456 -4.735982592244 0.349400679235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.218874683456 -4.735982592244 0.349400679235 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.178255157433 -2.319301544291 0.514849621962 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -4.178255157433 -2.319301544291 0.514849621962 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.178240032701 2.319328045095 -0.514850474196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.178240032701 2.319328045095 -0.514850474196 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572576608014 1.439893547067 2.514536316727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.572576608014 1.439893547067 2.514536316727 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849791990032 -2.403836260806 0.393950555785 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849791990032 -2.403836260806 0.393950555785 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 218.5540425218 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: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CYCLOHEXADIENEDJ.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) = -233.418911808 A.U. after 1 cycles NFock= 1 Conv=0.35D-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. 21 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= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 234 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 -- -10.17845 -0.83029 -0.73484 -0.73429 -0.61255 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48285 -0.43743 -0.41426 Alpha occ. eigenvalues -- -0.40953 -0.38585 -0.36470 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -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 0.21215 Alpha virt. eigenvalues -- 0.23456 0.25637 0.26983 0.34208 0.40885 Alpha virt. eigenvalues -- 0.48236 0.48783 0.53098 0.55216 0.58231 Alpha virt. eigenvalues -- 0.58620 0.60159 0.60877 0.63735 0.64309 Alpha virt. eigenvalues -- 0.64832 0.66194 0.72454 0.73460 0.76566 Alpha virt. eigenvalues -- 0.83396 0.85022 0.85166 0.86524 0.87669 Alpha virt. eigenvalues -- 0.90945 0.91244 0.94334 0.95276 0.96494 Alpha virt. eigenvalues -- 1.06342 1.06649 1.08630 1.16667 1.25066 Alpha virt. eigenvalues -- 1.34542 1.38592 1.41096 1.50851 1.51742 Alpha virt. eigenvalues -- 1.57912 1.59842 1.70363 1.72754 1.85286 Alpha virt. eigenvalues -- 1.86105 1.90204 1.93343 1.94361 2.00708 Alpha virt. eigenvalues -- 2.03634 2.05491 2.18135 2.18771 2.22643 Alpha virt. eigenvalues -- 2.23825 2.32789 2.38330 2.38949 2.52015 Alpha virt. eigenvalues -- 2.53029 2.55991 2.60913 2.67931 2.69175 Alpha virt. eigenvalues -- 2.74431 2.94588 3.17474 4.09913 4.16090 Alpha virt. eigenvalues -- 4.17207 4.37331 4.38662 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 0.69209 0.69438 -0.11408 2 2S 0.00084 0.00113 0.03443 0.03455 -0.00615 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 -0.01049 -0.01073 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 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00664 -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 0.70173 0.70184 -0.02282 -0.02498 0.00257 17 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 18 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 19 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 20 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 21 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 22 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 23 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 24 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 28 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 29 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 30 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70173 -0.70184 -0.02284 0.02497 0.00257 32 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 33 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 34 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 35 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 36 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 37 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 38 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 39 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 42 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 43 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 44 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 45 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02274 -0.02484 0.69255 -0.69392 -0.11408 47 2S 0.00084 -0.00113 0.03445 -0.03452 -0.00615 48 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 49 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 50 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 51 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 52 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 53 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 54 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 58 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 59 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 60 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00113 -0.00184 0.11376 -0.10145 0.69262 62 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 63 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 64 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 67 3PX 0.00016 0.00100 0.00165 -0.00203 -0.00130 68 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 69 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 70 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 73 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 74 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 75 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00113 0.00184 0.11369 0.10153 0.69262 77 2S -0.00011 0.00020 0.00516 0.00470 0.03442 78 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 79 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 80 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 82 3PX 0.00016 -0.00100 0.00165 0.00203 -0.00130 83 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 84 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 85 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 88 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 89 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 90 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00109 0.00008 93 8 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 94 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 95 9 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 96 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 103 13 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 104 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17845 -0.83029 -0.73484 -0.73429 -0.61255 1 1 C 1S 0.10184 -0.09270 0.01521 -0.12678 0.01447 2 2S 0.00550 0.17661 -0.02997 0.24689 -0.02805 3 2PX -0.00014 -0.01119 0.10976 -0.02209 0.16965 4 2PY -0.00014 -0.05460 0.01062 -0.02036 0.00570 5 2PZ -0.00001 0.00629 0.01060 0.00578 0.03165 6 3S -0.00799 0.11313 -0.02382 0.19781 -0.04083 7 3PX 0.00095 0.00119 0.01981 0.00002 0.04194 8 3PY 0.00295 -0.00358 0.00227 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 0.00182 0.00154 0.00233 0.00231 15 4YZ -0.00001 -0.00156 -0.00077 -0.00205 -0.00182 16 2 C 1S -0.00186 -0.08896 -0.11096 -0.06271 -0.10246 17 2S -0.00027 0.16570 0.21507 0.12103 0.20647 18 2PX -0.00004 -0.03691 0.02491 -0.04250 0.01911 19 2PY 0.00000 -0.01990 -0.04049 0.06395 0.09802 20 2PZ 0.00001 -0.01382 -0.01053 -0.00032 0.04015 21 3S 0.00313 0.13096 0.18364 0.10488 0.20509 22 3PX -0.00096 -0.00842 0.01145 -0.00690 0.00976 23 3PY -0.00038 -0.00475 -0.00568 0.01380 0.03515 24 3PZ -0.00051 0.00131 -0.00141 0.00217 0.01682 25 4XX -0.00009 0.00171 -0.00510 0.00599 0.00012 26 4YY -0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ -0.00003 -0.00287 0.00019 -0.00082 0.00339 28 4XY 0.00000 -0.00029 0.00218 -0.00385 0.00312 29 4XZ 0.00002 0.00126 -0.00145 0.00135 -0.00163 30 4YZ 0.00004 0.00109 0.00195 -0.00304 -0.00533 31 3 C 1S 0.00186 -0.08896 -0.11096 0.06271 0.10246 32 2S 0.00027 0.16570 0.21507 -0.12104 -0.20647 33 2PX 0.00004 -0.03691 0.02491 0.04250 -0.01911 34 2PY 0.00000 0.01990 0.04049 0.06395 0.09802 35 2PZ 0.00001 0.01382 0.01053 -0.00032 0.04015 36 3S -0.00313 0.13096 0.18363 -0.10489 -0.20509 37 3PX 0.00096 -0.00842 0.01145 0.00690 -0.00976 38 3PY -0.00038 0.00475 0.00568 0.01380 0.03515 39 3PZ -0.00051 -0.00131 0.00141 0.00217 0.01682 40 4XX 0.00009 0.00171 -0.00510 -0.00599 -0.00012 41 4YY 0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ 0.00003 -0.00287 0.00019 0.00082 -0.00339 43 4XY 0.00000 0.00029 -0.00218 -0.00385 0.00312 44 4XZ 0.00002 -0.00126 0.00145 0.00135 -0.00163 45 4YZ -0.00004 0.00109 0.00195 0.00304 0.00533 46 4 C 1S -0.10184 -0.09270 0.01522 0.12678 -0.01447 47 2S -0.00550 0.17661 -0.02998 -0.24689 0.02805 48 2PX 0.00014 -0.01119 0.10976 0.02209 -0.16965 49 2PY -0.00014 0.05460 -0.01062 -0.02036 0.00570 50 2PZ -0.00001 -0.00629 -0.01060 0.00578 0.03165 51 3S 0.00799 0.11313 -0.02382 -0.19781 0.04083 52 3PX -0.00095 0.00119 0.01981 -0.00002 -0.04194 53 3PY 0.00295 0.00358 -0.00227 0.00033 0.00747 54 3PZ -0.00020 -0.00043 -0.00184 0.00085 0.00808 55 4XX 0.00065 0.00303 0.00194 -0.00255 -0.00213 56 4YY 0.00076 0.00222 -0.00019 -0.00092 0.00025 57 4ZZ 0.00087 -0.00972 0.00191 0.01192 -0.00209 58 4XY 0.00005 -0.00075 0.00968 0.00131 -0.00816 59 4XZ 0.00003 -0.00182 -0.00154 0.00233 0.00231 60 4YZ 0.00001 -0.00156 -0.00077 0.00205 0.00182 61 5 C 1S 0.69477 -0.09471 0.10589 0.07316 -0.07803 62 2S 0.03505 0.18076 -0.20690 -0.14547 0.15887 63 2PX 0.00018 0.05349 0.00088 -0.06342 0.00986 64 2PY 0.00030 0.02015 -0.03760 0.08559 -0.09618 65 2PZ -0.00005 -0.00798 0.00638 -0.00082 0.01614 66 3S -0.01717 0.11808 -0.15158 -0.09249 0.11540 67 3PX -0.00370 0.00463 0.00864 0.01138 -0.02713 68 3PY -0.00300 0.00393 -0.00712 0.02165 -0.03019 69 3PZ 0.00070 -0.00060 0.00036 -0.00231 0.00819 70 4XX -0.00623 0.00269 0.00132 -0.00646 0.00334 71 4YY -0.00607 0.00294 -0.00518 0.00708 -0.00683 72 4ZZ -0.00651 -0.01015 0.01031 0.00654 -0.00636 73 4XY -0.00015 -0.00048 -0.00095 0.00506 0.00048 74 4XZ 0.00001 -0.00140 0.00130 0.00131 -0.00073 75 4YZ -0.00008 -0.00181 0.00267 -0.00033 0.00010 76 6 C 1S -0.69476 -0.09471 0.10588 -0.07316 0.07803 77 2S -0.03505 0.18076 -0.20690 0.14548 -0.15887 78 2PX -0.00018 0.05349 0.00088 0.06342 -0.00986 79 2PY 0.00030 -0.02015 0.03760 0.08559 -0.09618 80 2PZ -0.00005 0.00798 -0.00638 -0.00082 0.01614 81 3S 0.01717 0.11808 -0.15158 0.09250 -0.11540 82 3PX 0.00370 0.00463 0.00864 -0.01138 0.02713 83 3PY -0.00300 -0.00393 0.00713 0.02165 -0.03019 84 3PZ 0.00070 0.00060 -0.00036 -0.00231 0.00819 85 4XX 0.00623 0.00269 0.00132 0.00646 -0.00334 86 4YY 0.00607 0.00294 -0.00518 -0.00708 0.00683 87 4ZZ 0.00651 -0.01015 0.01031 -0.00654 0.00636 88 4XY -0.00015 0.00048 0.00095 0.00506 0.00048 89 4XZ 0.00001 0.00140 -0.00130 0.00131 -0.00073 90 4YZ 0.00008 -0.00181 0.00267 0.00033 -0.00010 91 7 H 1S -0.00006 0.03672 -0.00652 0.07587 -0.00979 92 2S -0.00021 0.00378 -0.00151 0.01737 -0.00454 93 8 H 1S -0.00007 0.04003 0.07234 0.03992 0.09787 94 2S -0.00016 0.00578 0.01530 0.00892 0.03810 95 9 H 1S 0.00009 0.04333 0.06716 -0.03748 -0.09615 96 2S -0.00010 0.00153 0.01503 -0.00566 -0.03501 97 10 H 1S 0.00006 0.03672 -0.00652 -0.07587 0.00979 98 2S 0.00021 0.00378 -0.00151 -0.01737 0.00454 99 11 H 1S -0.00029 0.03725 -0.06326 -0.04175 0.07657 100 2S 0.00046 0.00411 -0.01426 -0.00204 0.02253 101 12 H 1S 0.00029 0.03725 -0.06326 0.04175 -0.07657 102 2S -0.00046 0.00411 -0.01426 0.00204 -0.02253 103 13 H 1S -0.00009 0.04333 0.06716 0.03747 0.09615 104 2S 0.00010 0.00153 0.01503 0.00566 0.03501 105 14 H 1S 0.00007 0.04003 0.07234 -0.03992 -0.09787 106 2S 0.00016 0.00578 0.01530 -0.00892 -0.03810 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50039 -0.48285 -0.43743 -0.41426 1 1 C 1S -0.10330 -0.00587 0.05685 -0.03452 -0.00302 2 2S 0.21140 0.01186 -0.11853 0.07090 0.00600 3 2PX -0.00128 -0.00204 -0.08360 -0.03744 0.27040 4 2PY 0.07476 0.20785 -0.10821 0.03180 0.04616 5 2PZ -0.00628 -0.02124 0.04344 0.07496 0.05635 6 3S 0.17233 0.02907 -0.11524 0.10354 0.02992 7 3PX 0.00831 -0.00590 -0.03554 -0.01072 0.08442 8 3PY 0.04482 0.06816 -0.04812 0.00748 0.00277 9 3PZ -0.00378 -0.00619 0.01986 0.03946 0.02420 10 4XX -0.00763 0.00299 0.01061 -0.00990 -0.00254 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 -0.00510 -0.00233 16 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0.17370 -0.18841 -0.00860 0.25128 0.09965 76 6 C 1S -0.01262 -0.01242 0.00363 0.00132 0.03137 77 2S 0.10377 -0.05498 0.04846 0.28256 0.54302 78 2PX -0.06664 -0.02806 0.08518 0.10420 0.25668 79 2PY -0.10616 -0.08229 -0.06826 -0.13924 0.06667 80 2PZ -0.00955 0.01985 0.01135 0.00495 -0.02647 81 3S 0.27594 -0.44311 0.81074 -0.33484 -1.71523 82 3PX -0.05745 0.02085 0.75677 -0.09494 -1.10157 83 3PY 0.26269 0.08964 0.01909 0.11989 0.63331 84 3PZ -0.08303 -0.00226 0.09818 -0.03789 -0.26471 85 4XX 0.34223 0.14724 -0.19999 0.06944 -0.15816 86 4YY -0.19787 -0.11804 0.00162 -0.21747 0.00406 87 4ZZ -0.13840 -0.11482 0.23216 0.15383 0.22324 88 4XY -0.20782 0.45449 0.12178 0.22504 -0.12766 89 4XZ -0.01468 -0.08801 0.00213 0.04738 -0.30346 90 4YZ 0.17370 -0.18841 0.00860 0.25128 -0.09965 91 7 H 1S -0.20291 0.04565 0.27025 -0.12305 0.01472 92 2S -0.05377 0.17834 -0.24310 -0.01827 0.04306 93 8 H 1S 0.04739 -0.12986 0.08779 0.10657 -0.15955 94 2S 0.12819 -0.17347 -0.00662 0.03280 -0.01736 95 9 H 1S 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Eigenvalues -- 2.38949 2.52015 2.53029 2.55991 2.60913 1 1 C 1S 0.01671 -0.06072 0.03098 -0.05002 -0.04451 2 2S 0.10194 -0.20305 -0.02801 -0.21025 -0.21826 3 2PX 0.01442 0.04366 -0.26907 -0.02382 -0.13349 4 2PY 0.03035 -0.06308 0.05930 -0.05758 -0.03820 5 2PZ 0.02564 0.06612 -0.05062 -0.05651 -0.00999 6 3S -0.82190 2.01868 -0.16983 1.75146 2.67941 7 3PX 0.47795 0.25249 -0.20635 -0.05727 -0.30219 8 3PY 0.61103 -0.79623 -0.07284 -0.95249 -1.36860 9 3PZ -0.04365 0.15544 -0.04172 0.06386 0.07611 10 4XX -0.00881 0.05795 -0.09615 0.11842 0.00055 11 4YY -0.12580 0.41871 0.05850 0.15889 0.24927 12 4ZZ 0.09976 -0.50388 0.12988 -0.29066 -0.33044 13 4XY -0.01961 -0.21816 0.06031 0.08904 0.20051 14 4XZ 0.02146 -0.13949 -0.35900 0.54781 0.06420 15 4YZ -0.17295 -0.24529 0.04647 0.05908 -0.04044 16 2 C 1S -0.00100 0.04188 -0.03238 0.02562 0.04401 17 2S -0.06180 0.11281 0.05886 0.16537 0.13582 18 2PX -0.02542 0.10748 -0.08982 0.09205 0.06139 19 2PY 0.05199 -0.03665 -0.04380 -0.11957 0.11810 20 2PZ 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-0.24529 -0.04647 0.05909 0.04044 61 5 C 1S -0.01098 0.02572 -0.03707 0.01861 -0.09939 62 2S -0.05738 0.14993 -0.06710 0.05966 -0.39076 63 2PX 0.04649 -0.00074 -0.02276 -0.13624 0.08224 64 2PY -0.02967 0.03702 0.18843 0.13321 0.16785 65 2PZ 0.01902 0.01655 -0.07642 -0.03238 -0.02677 66 3S 0.86057 -0.91957 1.08797 -0.96831 4.55941 67 3PX 0.39861 -0.51238 0.42771 -0.56989 1.70337 68 3PY -0.17481 0.06069 0.50660 0.02107 1.48736 69 3PZ -0.00390 0.09876 -0.11802 0.02042 -0.32009 70 4XX 0.18024 -0.25926 -0.22840 -0.25893 0.17473 71 4YY -0.03261 0.02819 0.39323 0.12048 0.50611 72 4ZZ -0.12673 0.26752 -0.20258 0.10628 -0.68216 73 4XY -0.02939 -0.04232 -0.23994 0.04660 0.28598 74 4XZ 0.08331 0.27893 -0.08180 -0.31744 -0.10623 75 4YZ 0.05031 -0.19119 0.00739 0.50385 -0.20971 76 6 C 1S -0.01098 0.02572 0.03707 0.01861 0.09939 77 2S -0.05738 0.14993 0.06710 0.05966 0.39076 78 2PX 0.04649 -0.00074 0.02277 -0.13624 -0.08224 79 2PY 0.02967 -0.03702 0.18844 -0.13321 0.16785 80 2PZ -0.01902 -0.01655 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0.08759 -0.19488 13 4XY 0.02918 0.36404 -0.71647 -0.67265 -0.03185 14 4XZ 0.00995 -0.02170 0.13999 0.04598 0.16755 15 4YZ -0.12058 0.02322 0.00453 -0.10210 0.02270 16 2 C 1S -0.02147 0.01302 0.04022 0.00247 0.04093 17 2S 0.13747 -0.05105 -0.06118 -0.00513 0.03380 18 2PX 0.10099 0.07709 0.18141 0.12316 0.11874 19 2PY -0.24743 -0.08390 -0.09259 -0.14709 -0.06038 20 2PZ -0.05291 0.02018 0.04126 -0.00258 0.03271 21 3S -0.26128 -0.13240 -0.78792 -0.30358 -1.33051 22 3PX 0.54885 0.08319 0.40529 0.48221 0.35061 23 3PY -0.71804 0.08264 -0.28730 -0.69066 -0.00579 24 3PZ -0.03651 -0.11148 0.15992 -0.06731 0.17218 25 4XX -0.56404 0.12097 -0.18350 -0.33506 0.04187 26 4YY 0.60454 -0.17976 0.07490 0.32351 -0.06775 27 4ZZ -0.13378 0.13053 0.18107 0.00178 0.12515 28 4XY 0.09421 0.18104 0.34368 0.14858 0.35474 29 4XZ -0.09988 -0.11272 -0.20293 -0.08917 -0.04022 30 4YZ 0.35731 0.17954 0.05311 0.18040 0.00550 31 3 C 1S 0.02147 0.01302 0.04022 -0.00247 -0.04093 32 2S -0.13747 -0.05105 -0.06118 0.00513 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-0.20361 53 3PY -0.93004 0.43774 -0.04506 -0.01354 -0.79268 54 3PZ 0.17272 -0.04111 -0.09423 0.26697 0.12216 55 4XX -0.20726 0.69308 0.20716 0.12678 -0.60746 56 4YY -0.20365 -0.41004 -0.35445 0.05597 0.49054 57 4ZZ 0.36941 -0.37178 0.02403 -0.08759 0.19488 58 4XY 0.02918 -0.36405 0.71647 -0.67265 -0.03184 59 4XZ 0.00995 0.02170 -0.13999 0.04598 0.16754 60 4YZ 0.12058 0.02321 0.00453 0.10210 -0.02270 61 5 C 1S -0.04294 0.02458 -0.02478 -0.00566 -0.06884 62 2S -0.17440 -0.14708 0.12654 -0.13302 0.12427 63 2PX 0.12391 -0.37524 0.23980 -0.30244 0.09643 64 2PY -0.13880 0.31750 -0.01367 0.35993 0.04082 65 2PZ -0.01314 -0.00280 -0.03282 -0.01330 -0.02551 66 3S 2.08696 -0.94266 1.05517 0.01341 2.08138 67 3PX 1.34232 -0.45196 0.44033 -0.82571 0.83744 68 3PY 0.04415 0.18386 -0.47835 1.51746 0.76027 69 3PZ -0.14090 0.05019 -0.03177 -0.18283 -0.17153 70 4XX 0.43870 -0.12554 0.52424 -0.62330 -0.35830 71 4YY -0.18037 -0.18081 -0.26204 0.51665 0.48585 72 4ZZ -0.31613 0.24977 -0.17417 0.05159 -0.32926 73 4XY -0.20396 0.44643 -0.15831 0.51956 -0.64370 74 4XZ -0.11660 0.06700 -0.11398 -0.02468 0.09498 75 4YZ 0.03533 -0.15351 0.02051 -0.11109 -0.10116 76 6 C 1S 0.04294 0.02458 -0.02478 0.00566 0.06884 77 2S 0.17440 -0.14708 0.12654 0.13302 -0.12427 78 2PX -0.12392 -0.37524 0.23980 0.30244 -0.09643 79 2PY -0.13880 -0.31750 0.01367 0.35993 0.04082 80 2PZ -0.01314 0.00280 0.03282 -0.01330 -0.02551 81 3S -2.08697 -0.94265 1.05517 -0.01341 -2.08138 82 3PX -1.34233 -0.45195 0.44033 0.82572 -0.83743 83 3PY 0.04416 -0.18385 0.47835 1.51745 0.76028 84 3PZ -0.14090 -0.05019 0.03177 -0.18283 -0.17153 85 4XX -0.43871 -0.12554 0.52424 0.62331 0.35830 86 4YY 0.18037 -0.18081 -0.26204 -0.51665 -0.48585 87 4ZZ 0.31614 0.24977 -0.17417 -0.05159 0.32926 88 4XY -0.20396 -0.44642 0.15830 0.51955 -0.64371 89 4XZ -0.11660 -0.06700 0.11398 -0.02468 0.09498 90 4YZ -0.03533 -0.15351 0.02051 0.11109 0.10116 91 7 H 1S -0.14749 0.19995 0.17515 0.03471 0.22470 92 2S 0.24575 -0.01980 -0.08318 0.02739 0.03524 93 8 H 1S 0.10335 -0.08796 -0.07746 0.01840 -0.04306 94 2S 0.03956 0.02011 -0.02459 -0.00966 0.14334 95 9 H 1S -0.06629 -0.01478 -0.01265 -0.03112 -0.01734 96 2S 0.02650 0.05409 -0.02066 -0.00313 -0.02253 97 10 H 1S 0.14750 0.19995 0.17515 -0.03471 -0.22470 98 2S -0.24575 -0.01980 -0.08318 -0.02739 -0.03524 99 11 H 1S -0.07197 -0.08626 -0.15639 -0.02819 0.29323 100 2S 0.27364 -0.03590 0.10984 0.01443 0.08906 101 12 H 1S 0.07197 -0.08626 -0.15639 0.02819 -0.29323 102 2S -0.27364 -0.03589 0.10984 -0.01443 -0.08906 103 13 H 1S 0.06629 -0.01478 -0.01265 0.03112 0.01734 104 2S -0.02650 0.05409 -0.02066 0.00313 0.02253 105 14 H 1S -0.10335 -0.08796 -0.07746 -0.01840 0.04305 106 2S -0.03956 0.02011 -0.02459 0.00967 -0.14334 101 102 103 104 105 V V V V V Eigenvalues -- 4.09913 4.16090 4.17207 4.37331 4.38662 1 1 C 1S -0.15429 0.29763 -0.15018 -0.26761 -0.04992 2 2S 1.08307 -1.85271 0.85730 1.52952 0.18195 3 2PX -0.09421 0.00877 0.16062 0.03696 0.17071 4 2PY -0.06779 -0.04937 0.06610 0.14305 0.07326 5 2PZ 0.00089 0.01148 0.00391 -0.01662 0.01548 6 3S 0.22249 -0.87016 0.68213 1.81928 0.47907 7 3PX 0.00198 0.00409 -0.24108 0.06705 -0.25754 8 3PY 0.02904 0.03274 -0.14476 -0.44791 -0.17140 9 3PZ 0.01191 -0.00616 0.02046 0.08177 -0.02369 10 4XX -0.52909 1.15406 -0.59304 -1.26196 -0.25502 11 4YY -0.60157 1.15786 -0.61144 -1.03234 -0.19080 12 4ZZ -0.59639 1.15497 -0.55063 -1.00185 -0.15760 13 4XY 0.04323 0.03134 -0.15123 -0.00857 -0.14814 14 4XZ 0.00965 0.00202 0.02213 -0.02879 0.01505 15 4YZ -0.00282 -0.00713 -0.03444 0.01929 0.00299 16 2 C 1S -0.09195 0.10200 -0.27302 0.21542 -0.24992 17 2S 0.56342 -0.45037 1.48939 -1.14870 1.36332 18 2PX -0.04826 0.04788 0.01423 -0.08870 0.02109 19 2PY -0.00808 -0.06554 -0.01958 0.02436 0.06187 20 2PZ -0.00275 0.02213 -0.01154 -0.00906 0.02086 21 3S 0.30167 -0.59254 1.05802 -1.36815 1.65948 22 3PX 0.09420 -0.02890 0.00751 0.27250 0.00211 23 3PY 0.08629 0.16051 0.09271 -0.05031 -0.12200 24 3PZ -0.07187 -0.04359 0.03892 -0.06544 -0.01082 25 4XX -0.32013 0.24245 -1.00308 0.93034 -0.91201 26 4YY -0.31048 0.37276 -0.91087 0.77939 -1.07318 27 4ZZ -0.35897 0.38367 -1.05696 0.78617 -0.94054 28 4XY -0.04584 0.07325 -0.03005 -0.10510 0.00159 29 4XZ 0.01900 -0.03492 0.02542 0.04734 0.00440 30 4YZ 0.00739 0.03448 0.03372 -0.07516 -0.06839 31 3 C 1S -0.09195 -0.10200 -0.27302 0.21542 0.24992 32 2S 0.56342 0.45037 1.48939 -1.14870 -1.36332 33 2PX -0.04826 -0.04788 0.01423 -0.08870 -0.02109 34 2PY 0.00808 -0.06554 0.01958 -0.02436 0.06187 35 2PZ 0.00275 0.02213 0.01154 0.00906 0.02086 36 3S 0.30167 0.59255 1.05802 -1.36815 -1.65948 37 3PX 0.09420 0.02891 0.00750 0.27250 -0.00211 38 3PY -0.08629 0.16051 -0.09271 0.05031 -0.12200 39 3PZ 0.07187 -0.04359 -0.03891 0.06544 -0.01082 40 4XX -0.32013 -0.24245 -1.00308 0.93034 0.91201 41 4YY -0.31048 -0.37276 -0.91087 0.77939 1.07318 42 4ZZ -0.35897 -0.38367 -1.05696 0.78617 0.94054 43 4XY 0.04584 0.07324 0.03005 0.10510 0.00159 44 4XZ -0.01900 -0.03492 -0.02542 -0.04734 0.00440 45 4YZ 0.00739 -0.03448 0.03372 -0.07516 0.06839 46 4 C 1S -0.15429 -0.29763 -0.15018 -0.26761 0.04992 47 2S 1.08307 1.85271 0.85730 1.52952 -0.18195 48 2PX -0.09420 -0.00877 0.16062 0.03695 -0.17071 49 2PY 0.06780 -0.04937 -0.06610 -0.14305 0.07327 50 2PZ -0.00089 0.01148 -0.00391 0.01662 0.01548 51 3S 0.22249 0.87016 0.68213 1.81928 -0.47907 52 3PX 0.00198 -0.00409 -0.24108 0.06705 0.25754 53 3PY -0.02904 0.03274 0.14476 0.44791 -0.17140 54 3PZ -0.01191 -0.00616 -0.02046 -0.08177 -0.02369 55 4XX -0.52909 -1.15406 -0.59304 -1.26196 0.25502 56 4YY -0.60157 -1.15786 -0.61144 -1.03234 0.19081 57 4ZZ -0.59639 -1.15497 -0.55063 -1.00185 0.15760 58 4XY -0.04323 0.03134 0.15123 0.00857 -0.14814 59 4XZ -0.00965 0.00202 -0.02213 0.02879 0.01505 60 4YZ -0.00282 0.00713 -0.03444 0.01929 -0.00299 61 5 C 1S -0.27955 -0.13920 0.17587 0.08565 -0.24335 62 2S 1.84304 0.90976 -0.92992 -0.44092 1.43554 63 2PX 0.00402 0.10342 0.15545 0.14673 -0.11658 64 2PY 0.04555 -0.14526 -0.06797 -0.10160 -0.06255 65 2PZ -0.00596 0.00227 -0.00574 -0.00665 0.03068 66 3S 0.62339 0.40991 -0.88297 -0.77949 1.70199 67 3PX -0.03376 0.00593 -0.25703 -0.25135 0.31470 68 3PY -0.02297 0.16185 0.04601 0.03358 0.16268 69 3PZ 0.00465 -0.00349 0.04069 0.03646 -0.05835 70 4XX -1.12461 -0.42553 0.75094 0.44626 -1.00292 71 4YY -0.99198 -0.60429 0.59824 0.35771 -1.16259 72 4ZZ -1.07988 -0.55320 0.67281 0.29687 -0.90430 73 4XY -0.00406 -0.05640 -0.08098 -0.12156 0.10927 74 4XZ 0.00989 0.00128 -0.00350 -0.01640 -0.01256 75 4YZ -0.02028 0.02237 0.02344 0.01152 0.02993 76 6 C 1S -0.27955 0.13920 0.17587 0.08565 0.24335 77 2S 1.84304 -0.90976 -0.92992 -0.44092 -1.43554 78 2PX 0.00402 -0.10342 0.15545 0.14673 0.11658 79 2PY -0.04555 -0.14526 0.06797 0.10160 -0.06255 80 2PZ 0.00596 0.00227 0.00574 0.00665 0.03068 81 3S 0.62338 -0.40991 -0.88297 -0.77949 -1.70199 82 3PX -0.03376 -0.00593 -0.25703 -0.25135 -0.31470 83 3PY 0.02297 0.16185 -0.04601 -0.03358 0.16268 84 3PZ -0.00465 -0.00349 -0.04069 -0.03646 -0.05835 85 4XX -1.12461 0.42553 0.75094 0.44627 1.00292 86 4YY -0.99198 0.60429 0.59824 0.35771 1.16259 87 4ZZ -1.07988 0.55320 0.67281 0.29687 0.90430 88 4XY 0.00406 -0.05640 0.08097 0.12156 0.10927 89 4XZ -0.00989 0.00128 0.00350 0.01640 -0.01256 90 4YZ -0.02028 -0.02237 0.02344 0.01152 -0.02993 91 7 H 1S 0.07925 -0.12057 0.07725 0.08242 0.02682 92 2S -0.12299 0.22114 -0.09181 -0.12079 -0.00690 93 8 H 1S 0.02292 -0.02420 0.08229 -0.04594 0.02847 94 2S -0.15984 0.08205 -0.26722 0.14750 -0.26723 95 9 H 1S 0.06574 0.01930 0.09780 0.00335 -0.02178 96 2S -0.10004 -0.17781 -0.32727 0.21310 0.29338 97 10 H 1S 0.07925 0.12057 0.07725 0.08242 -0.02682 98 2S -0.12299 -0.22114 -0.09181 -0.12079 0.00690 99 11 H 1S 0.12886 0.05296 -0.06420 -0.03154 0.06775 100 2S -0.24042 -0.07153 0.06773 0.04223 -0.14234 101 12 H 1S 0.12886 -0.05296 -0.06420 -0.03154 -0.06775 102 2S -0.24042 0.07153 0.06773 0.04223 0.14234 103 13 H 1S 0.06574 -0.01930 0.09780 0.00335 0.02178 104 2S -0.10004 0.17781 -0.32727 0.21310 -0.29338 105 14 H 1S 0.02292 0.02420 0.08229 -0.04594 -0.02847 106 2S -0.15984 -0.08205 -0.26722 0.14750 0.26723 106 V Eigenvalues -- 4.60236 1 1 C 1S 0.16091 2 2S -0.92132 3 2PX -0.09238 4 2PY -0.11552 5 2PZ 0.00897 6 3S -1.89136 7 3PX -0.06215 8 3PY 0.49185 9 3PZ -0.07185 10 4XX 0.91522 11 4YY 0.65590 12 4ZZ 0.57219 13 4XY 0.01870 14 4XZ 0.06597 15 4YZ 0.00214 16 2 C 1S -0.24732 17 2S 1.28140 18 2PX 0.05877 19 2PY 0.01899 20 2PZ 0.04637 21 3S 2.45900 22 3PX -0.23181 23 3PY -0.19085 24 3PZ -0.16296 25 4XX -0.99264 26 4YY -1.08161 27 4ZZ -0.87876 28 4XY 0.08126 29 4XZ -0.01536 30 4YZ -0.03353 31 3 C 1S 0.24732 32 2S -1.28140 33 2PX -0.05877 34 2PY 0.01899 35 2PZ 0.04637 36 3S -2.45900 37 3PX 0.23181 38 3PY -0.19085 39 3PZ -0.16296 40 4XX 0.99264 41 4YY 1.08160 42 4ZZ 0.87876 43 4XY 0.08126 44 4XZ -0.01536 45 4YZ 0.03353 46 4 C 1S -0.16091 47 2S 0.92132 48 2PX 0.09238 49 2PY -0.11552 50 2PZ 0.00897 51 3S 1.89136 52 3PX 0.06215 53 3PY 0.49185 54 3PZ -0.07185 55 4XX -0.91522 56 4YY -0.65590 57 4ZZ -0.57219 58 4XY 0.01870 59 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0.00000 0.00000 106 2S -0.02222 -0.00067 -0.00284 0.00000 -0.00014 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11592 0.16573 103 13 H 1S 0.00000 -0.00001 0.21337 104 2S 0.00000 -0.00017 0.11382 0.16547 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00118 0.21525 106 2S 0.00000 0.00001 -0.00091 -0.00488 0.11367 106 106 2S 0.15703 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 0.53298 7 3PX 0.18347 8 3PY 0.23512 9 3PZ 0.41585 10 4XX 0.00015 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00645 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70619 19 2PY 0.69367 20 2PZ 0.71188 21 3S 0.59795 22 3PX 0.30107 23 3PY 0.25603 24 3PZ 0.33247 25 4XX 0.00163 26 4YY -0.00285 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00562 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70619 34 2PY 0.69367 35 2PZ 0.71188 36 3S 0.59795 37 3PX 0.30107 38 3PY 0.25603 39 3PZ 0.33247 40 4XX 0.00163 41 4YY -0.00285 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00562 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74272 49 2PY 0.73830 50 2PZ 0.56637 51 3S 0.53298 52 3PX 0.18347 53 3PY 0.23512 54 3PZ 0.41585 55 4XX 0.00015 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00645 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70865 63 2PX 0.75975 64 2PY 0.73305 65 2PZ 0.57771 66 3S 0.50234 67 3PX 0.20188 68 3PY 0.20062 69 3PZ 0.43062 70 4XX 0.01005 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00533 76 6 C 1S 1.99184 77 2S 0.70865 78 2PX 0.75975 79 2PY 0.73305 80 2PZ 0.57771 81 3S 0.50234 82 3PX 0.20188 83 3PY 0.20062 84 3PZ 0.43062 85 4XX 0.01005 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00533 91 7 H 1S 0.53225 92 2S 0.34175 93 8 H 1S 0.53050 94 2S 0.32997 95 9 H 1S 0.52573 96 2S 0.32476 97 10 H 1S 0.53225 98 2S 0.34175 99 11 H 1S 0.53342 100 2S 0.34384 101 12 H 1S 0.53342 102 2S 0.34384 103 13 H 1S 0.52573 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934297 0.371961 -0.028062 -0.039848 -0.032218 0.665076 2 C 0.371961 5.031035 0.372938 -0.028062 -0.027359 -0.035422 3 C -0.028062 0.372938 5.031035 0.371961 -0.035422 -0.027359 4 C -0.039848 -0.028062 0.371961 4.934297 0.665076 -0.032218 5 C -0.032218 -0.027359 -0.035422 0.665076 4.826569 0.435973 6 C 0.665076 -0.035422 -0.027359 -0.032218 0.435973 4.826569 7 H 0.361427 -0.051514 0.003777 0.000278 0.005069 -0.035831 8 H -0.029593 0.364906 -0.032921 0.003801 0.000777 0.003139 9 H 0.001471 -0.036904 0.359888 -0.041253 -0.007362 0.003805 10 H 0.000278 0.003777 -0.051514 0.361427 -0.035831 0.005069 11 H 0.005825 -0.000093 0.006477 -0.050007 0.361577 -0.047875 12 H -0.050007 0.006477 -0.000093 0.005825 -0.047876 0.361577 13 H -0.041253 0.359888 -0.036904 0.001471 0.003805 -0.007362 14 H 0.003801 -0.032921 0.364906 -0.029593 0.003139 0.000777 7 8 9 10 11 12 1 C 0.361427 -0.029593 0.001471 0.000278 0.005825 -0.050007 2 C -0.051514 0.364906 -0.036904 0.003777 -0.000093 0.006477 3 C 0.003777 -0.032921 0.359888 -0.051514 0.006477 -0.000093 4 C 0.000278 0.003801 -0.041253 0.361427 -0.050007 0.005825 5 C 0.005069 0.000777 -0.007362 -0.035831 0.361577 -0.047876 6 C -0.035831 0.003139 0.003805 0.005069 -0.047875 0.361577 7 H 0.600696 -0.004158 0.000035 0.000013 -0.000167 -0.008025 8 H -0.004158 0.599609 -0.006984 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006984 0.606480 0.002540 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002540 0.600696 -0.008025 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008025 0.614956 -0.005098 12 H -0.008025 -0.000148 0.000007 -0.000167 -0.005098 0.614956 13 H 0.002540 -0.037746 0.006699 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000080 -0.037746 -0.004158 -0.000148 0.000009 13 14 1 C -0.041253 0.003801 2 C 0.359888 -0.032921 3 C -0.036904 0.364906 4 C 0.001471 -0.029593 5 C 0.003805 0.003139 6 C -0.007362 0.000777 7 H 0.002540 -0.000140 8 H -0.037746 -0.000080 9 H 0.006699 -0.037746 10 H 0.000035 -0.004158 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606480 -0.006984 14 H -0.006984 0.599609 Mulliken charges: 1 1 C -0.123155 2 C -0.298706 3 C -0.298706 4 C -0.123155 5 C -0.115917 6 C -0.115917 7 H 0.126003 8 H 0.139531 9 H 0.149502 10 H 0.126003 11 H 0.122742 12 H 0.122742 13 H 0.149502 14 H 0.139531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002848 2 C -0.009673 3 C -0.009673 4 C 0.002848 5 C 0.006825 6 C 0.006825 APT charges: 1 1 C -0.029428 2 C 0.103950 3 C 0.103950 4 C -0.029428 5 C 0.000939 6 C 0.000939 7 H -0.002493 8 H -0.031003 9 H -0.043330 10 H -0.002493 11 H 0.001365 12 H 0.001365 13 H -0.043330 14 H -0.031003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031921 2 C 0.029616 3 C 0.029616 4 C -0.031921 5 C 0.002305 6 C 0.002305 Electronic spatial extent (au): = 508.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3776 Y= 0.0000 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2370 YY= -34.5704 ZZ= -38.5585 XY= 0.0000 XZ= 0.0000 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5516 YY= 1.2182 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8039 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2127 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6607 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9402 YYYY= -295.4373 ZZZZ= -60.8296 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1388 ZZZX= 0.0000 ZZZY= 1.8205 XXYY= -102.1048 XXZZ= -65.2346 YYZZ= -67.0416 XXYZ= -2.9995 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185540425218D+02 E-N=-9.768968248536D+02 KE= 2.310694585806D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184929 15.882062 2 O -10.184726 15.887381 3 O -10.181301 15.879034 4 O -10.181296 15.879194 5 O -10.178763 15.878830 6 O -10.178447 15.886182 7 O -0.830294 1.419569 8 O -0.734837 1.480510 9 O -0.734294 1.570583 10 O -0.612554 1.422334 11 O -0.582387 1.404184 12 O -0.500389 0.933212 13 O -0.482851 1.204782 14 O -0.437432 1.017452 15 O -0.414262 1.375190 16 O -0.409528 1.201311 17 O -0.385852 1.195959 18 O -0.364704 1.090209 19 O -0.328119 1.372476 20 O -0.313202 1.333329 21 O -0.299447 1.035142 22 O -0.205535 1.185802 23 V -0.017123 1.275017 24 V 0.087398 1.264625 25 V 0.097600 0.948977 26 V 0.139798 0.930330 27 V 0.141198 1.058675 28 V 0.153437 0.988365 29 V 0.168538 1.271022 30 V 0.173884 1.208548 31 V 0.194512 1.184326 32 V 0.212149 1.077934 33 V 0.234564 1.426868 34 V 0.256370 1.641207 35 V 0.269833 1.467280 36 V 0.342082 1.413762 37 V 0.408853 1.817028 38 V 0.482361 1.628743 39 V 0.487835 1.517352 40 V 0.530977 1.953156 41 V 0.552155 1.763353 42 V 0.582308 1.938775 43 V 0.586202 2.105856 44 V 0.601593 2.225741 45 V 0.608768 2.045242 46 V 0.637346 2.140608 47 V 0.643090 2.560972 48 V 0.648316 1.998544 49 V 0.661941 2.269345 50 V 0.724537 2.229392 51 V 0.734603 2.176050 52 V 0.765656 2.541348 53 V 0.833964 2.578698 54 V 0.850219 2.671974 55 V 0.851658 2.756124 56 V 0.865238 2.638289 57 V 0.876693 2.647791 58 V 0.909454 2.725628 59 V 0.912443 2.524875 60 V 0.943342 2.608251 61 V 0.952763 2.654161 62 V 0.964943 2.506285 63 V 1.063415 2.192691 64 V 1.066489 2.232664 65 V 1.086298 2.133342 66 V 1.166674 2.259384 67 V 1.250663 2.325850 68 V 1.345420 2.443871 69 V 1.385924 2.441958 70 V 1.410963 2.481185 71 V 1.508512 2.637290 72 V 1.517420 2.712476 73 V 1.579124 2.734260 74 V 1.598424 2.740542 75 V 1.703634 2.741583 76 V 1.727545 3.076504 77 V 1.852858 3.098346 78 V 1.861052 3.120672 79 V 1.902037 3.181335 80 V 1.933433 3.447983 81 V 1.943610 3.337629 82 V 2.007084 3.402750 83 V 2.036344 3.319166 84 V 2.054915 3.426109 85 V 2.181347 3.483680 86 V 2.187712 3.600028 87 V 2.226429 3.577572 88 V 2.238249 3.487584 89 V 2.327888 3.649257 90 V 2.383297 3.765012 91 V 2.389488 3.743299 92 V 2.520147 3.898552 93 V 2.530287 4.099424 94 V 2.559910 3.895217 95 V 2.609127 4.085040 96 V 2.679306 4.302211 97 V 2.691749 4.551954 98 V 2.744315 4.443007 99 V 2.945879 4.824396 100 V 3.174736 4.902210 101 V 4.099135 10.157215 102 V 4.160902 10.201405 103 V 4.172065 10.226215 104 V 4.373308 10.218004 105 V 4.386616 10.231077 106 V 4.602362 10.324014 Total kinetic energy from orbitals= 2.310694585806D+02 Exact polarizability: 69.208 0.000 69.204 0.000 -1.586 34.742 Approx polarizability: 105.006 0.000 105.305 0.000 -2.452 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.6331 -7.9248 -0.0008 -0.0003 -0.0003 5.9072 Low frequencies --- 189.2872 301.1983 480.9780 Diagonal vibrational polarizability: 0.9944882 1.1412285 3.9876226 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 -- 189.2871 301.1978 480.9780 Red. masses -- 1.7773 2.2138 2.7317 Frc consts -- 0.0375 0.1183 0.3723 IR Inten -- 0.5318 0.7604 5.2705 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 -0.04 -0.05 0.14 0.05 0.01 -0.04 0.13 0.13 0.07 3 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 4 6 0.02 0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 5 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 6 6 0.02 -0.01 -0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 7 1 0.06 -0.03 -0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 8 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 9 1 -0.29 0.28 -0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 10 1 0.06 0.03 0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 11 1 0.04 0.04 0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 12 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 13 1 -0.29 -0.28 0.18 0.34 0.08 -0.09 0.31 0.33 0.03 14 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.5145 572.6121 674.8350 Red. masses -- 2.1600 5.4076 1.2803 Frc consts -- 0.3435 1.0447 0.3435 IR Inten -- 0.2289 0.1702 51.8224 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 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 4 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 7 1 0.01 0.02 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 8 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 9 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 10 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 11 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 13 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 14 1 0.13 0.05 -0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.3292 781.7284 858.7637 Red. masses -- 1.6610 1.4975 3.3457 Frc consts -- 0.5732 0.5392 1.4537 IR Inten -- 8.0589 0.7949 0.5488 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 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 3 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 4 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 5 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 7 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 8 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 9 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 12 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 13 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 14 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 937.9363 971.2625 972.6335 Red. masses -- 2.2697 2.7547 1.3135 Frc consts -- 1.1764 1.5311 0.7321 IR Inten -- 5.3730 0.6537 2.1783 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 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 3 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 4 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 5 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 6 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 7 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 8 1 0.33 -0.34 0.05 -0.11 0.19 0.02 -0.02 -0.08 -0.05 9 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 10 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 11 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 12 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 13 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 14 1 -0.33 -0.34 0.05 -0.11 -0.19 -0.02 0.02 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.3267 1012.6189 1053.4544 Red. masses -- 1.2516 3.2642 1.9986 Frc consts -- 0.7218 1.9721 1.3068 IR Inten -- 0.0432 2.6544 1.1086 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 0.00 -0.02 0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 4 6 -0.01 -0.01 -0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 5 6 0.01 0.02 0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 6 6 0.01 -0.02 -0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 7 1 0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 0.04 0.14 8 1 -0.01 -0.03 -0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 9 1 0.06 0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 10 1 0.04 0.04 0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 11 1 -0.07 -0.05 -0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 12 1 -0.07 0.05 0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 13 1 0.06 -0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 14 1 -0.01 0.03 0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0741 1182.6102 1201.2092 Red. masses -- 1.7040 1.0322 1.1378 Frc consts -- 1.1669 0.8505 0.9673 IR Inten -- 2.0204 0.0087 4.0300 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 0.06 -0.13 -0.01 0.01 -0.02 -0.02 -0.01 0.01 0.05 3 6 0.06 0.13 0.01 0.01 0.02 0.02 0.01 0.01 0.05 4 6 -0.05 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 7 1 -0.16 0.05 0.04 0.42 0.02 0.04 -0.13 0.01 0.07 8 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 -0.20 0.23 -0.05 9 1 0.21 0.26 0.04 -0.05 -0.01 0.01 -0.37 -0.47 0.00 10 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 0.13 0.01 0.07 11 1 -0.15 0.34 0.04 -0.22 0.39 -0.03 -0.04 0.07 0.05 12 1 -0.15 -0.34 -0.04 -0.22 -0.39 0.03 0.04 0.07 0.05 13 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 0.37 -0.47 0.00 14 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 0.20 0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4754 1280.9414 1369.8439 Red. masses -- 1.1003 1.2142 1.2873 Frc consts -- 0.9546 1.1738 1.4232 IR Inten -- 0.9311 5.0264 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 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 4 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 5 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 6 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 7 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 8 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 9 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 10 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 11 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 12 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 13 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 14 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4749 1418.4665 1456.0568 Red. masses -- 1.5662 1.5845 1.6791 Frc consts -- 1.7560 1.8784 2.0974 IR Inten -- 2.7581 1.4607 0.0653 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 -0.05 0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 7 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 9 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 10 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 0.49 -0.05 -0.06 11 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 0.28 -0.35 0.03 12 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 13 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 14 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0763 1510.6232 1659.1509 Red. masses -- 1.0805 1.1067 7.0612 Frc consts -- 1.4306 1.4880 11.4526 IR Inten -- 1.7446 2.1594 1.6144 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 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 7 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 8 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 9 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 10 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 11 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 12 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 13 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 14 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 28 29 30 A A A Frequencies -- 1724.0124 2979.6786 2990.8537 Red. masses -- 5.3586 1.0749 1.0700 Frc consts -- 9.3838 5.6228 5.6391 IR Inten -- 0.5251 14.8512 63.0888 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 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 3 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 4 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 9 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 10 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 14 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6579 3075.9940 3165.8899 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0874 6.0541 6.3994 IR Inten -- 25.3405 42.0113 0.1886 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 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 8 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 9 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 13 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.04 0.00 0.00 0.00 14 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.0067 3187.4831 3196.8206 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4412 6.5634 6.6151 IR Inten -- 7.3814 58.2883 23.4727 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 7 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 8 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 11 1 0.36 0.19 -0.06 0.37 0.19 -0.07 0.50 0.27 -0.09 12 1 0.36 -0.19 0.06 -0.37 0.19 -0.07 0.50 -0.27 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.00806 358.07545 674.97435 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 -0.00112 Z 0.00000 0.00112 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24261 0.24189 0.12832 Rotational constants (GHZ): 5.05518 5.04011 2.67379 Zero-point vibrational energy 322392.9 (Joules/Mol) 77.05374 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.34 433.36 692.02 747.46 823.86 (Kelvin) 970.94 1101.14 1124.73 1235.57 1349.48 1397.43 1399.40 1423.42 1456.93 1515.68 1551.11 1701.51 1728.27 1745.92 1842.99 1970.90 1984.75 2040.85 2094.94 2156.83 2173.45 2387.15 2480.47 4287.09 4303.17 4425.18 4425.66 4555.00 4565.24 4586.07 4599.51 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 19.964 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 7.343 Vibration 1 0.633 1.855 2.235 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 0.328653D-43 -43.483263 -100.123913 Total V=0 0.994159D+13 12.997456 29.927748 Vib (Bot) 0.111000D-55 -55.954679 -128.840410 Vib (Bot) 1 0.105761D+01 0.024326 0.056013 Vib (Bot) 2 0.630975D+00 -0.199988 -0.460488 Vib (Bot) 3 0.347430D+00 -0.459132 -1.057191 Vib (Bot) 4 0.310840D+00 -0.507464 -1.168478 Vib (Bot) 5 0.268084D+00 -0.571729 -1.316455 Vib (V=0) 0.335768D+01 0.526040 1.211251 Vib (V=0) 1 0.166985D+01 0.222677 0.512732 Vib (V=0) 2 0.130507D+01 0.115632 0.266253 Vib (V=0) 3 0.110886D+01 0.044876 0.103330 Vib (V=0) 4 0.108875D+01 0.036926 0.085026 Vib (V=0) 5 0.106733D+01 0.028301 0.065165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105152D+06 5.021816 11.563159 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038315 -0.000019874 -0.000023417 2 6 0.000044280 0.000069418 -0.000012951 3 6 0.000044359 -0.000069438 0.000012935 4 6 0.000038304 0.000019846 0.000023454 5 6 -0.000079256 -0.000037134 -0.000006891 6 6 -0.000079139 0.000037155 0.000006901 7 1 -0.000012923 -0.000011297 -0.000007126 8 1 0.000010566 0.000013689 0.000000313 9 1 0.000017655 -0.000008062 -0.000017824 10 1 -0.000012927 0.000011313 0.000007118 11 1 -0.000018696 0.000015619 0.000001029 12 1 -0.000018727 -0.000015607 -0.000001042 13 1 0.000017664 0.000008061 0.000017811 14 1 0.000010525 -0.000013689 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079256 RMS 0.000030076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090914 RMS 0.000024688 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 --- 0.05233 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11040 0.11483 0.12465 0.12500 0.18101 Eigenvalues --- 0.18334 0.20183 0.25985 0.27263 0.28409 Eigenvalues --- 0.31770 0.31905 0.32924 0.33641 0.33921 Eigenvalues --- 0.35726 0.35760 0.35859 0.35906 0.56488 Eigenvalues --- 0.57582 Angle between quadratic step and forces= 60.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017719 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 2.85800 -0.00007 0.00000 -0.00021 -0.00021 2.85779 R2 2.53868 -0.00009 0.00000 -0.00017 -0.00017 2.53851 R3 2.05584 -0.00001 0.00000 -0.00003 -0.00003 2.05581 R4 2.90926 0.00007 0.00000 0.00030 0.00030 2.90955 R5 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R6 2.08564 -0.00002 0.00000 -0.00006 -0.00006 2.08557 R7 2.85800 -0.00007 0.00000 -0.00021 -0.00021 2.85779 R8 2.08564 -0.00002 0.00000 -0.00006 -0.00006 2.08557 R9 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R10 2.53868 -0.00009 0.00000 -0.00017 -0.00017 2.53851 R11 2.05584 -0.00001 0.00000 -0.00003 -0.00003 2.05581 R12 2.77262 0.00001 0.00000 0.00002 0.00002 2.77264 R13 2.05563 -0.00002 0.00000 -0.00006 -0.00006 2.05557 R14 2.05563 -0.00002 0.00000 -0.00006 -0.00006 2.05557 A1 2.10160 -0.00003 0.00000 -0.00010 -0.00010 2.10151 A2 2.07118 0.00000 0.00000 -0.00007 -0.00007 2.07111 A3 2.10831 0.00003 0.00000 0.00018 0.00018 2.10848 A4 1.95308 0.00000 0.00000 0.00009 0.00009 1.95317 A5 1.93498 -0.00002 0.00000 -0.00009 -0.00009 1.93489 A6 1.89257 -0.00001 0.00000 -0.00010 -0.00010 1.89247 A7 1.91885 0.00002 0.00000 0.00005 0.00005 1.91889 A8 1.91171 0.00000 0.00000 0.00003 0.00003 1.91174 A9 1.84948 0.00000 0.00000 0.00003 0.00003 1.84951 A10 1.95308 0.00000 0.00000 0.00009 0.00009 1.95317 A11 1.91171 0.00000 0.00000 0.00003 0.00003 1.91174 A12 1.91885 0.00002 0.00000 0.00005 0.00005 1.91889 A13 1.89257 -0.00001 0.00000 -0.00010 -0.00010 1.89247 A14 1.93498 -0.00002 0.00000 -0.00009 -0.00009 1.93489 A15 1.84948 0.00000 0.00000 0.00003 0.00003 1.84951 A16 2.10160 -0.00003 0.00000 -0.00010 -0.00010 2.10151 A17 2.07118 0.00000 0.00000 -0.00007 -0.00007 2.07111 A18 2.10831 0.00003 0.00000 0.00018 0.00018 2.10848 A19 2.10680 0.00003 0.00000 0.00009 0.00009 2.10689 A20 2.10704 -0.00001 0.00000 0.00005 0.00005 2.10709 A21 2.06917 -0.00002 0.00000 -0.00014 -0.00014 2.06903 A22 2.10680 0.00003 0.00000 0.00009 0.00009 2.10689 A23 2.10704 -0.00001 0.00000 0.00005 0.00005 2.10709 A24 2.06917 -0.00002 0.00000 -0.00014 -0.00014 2.06903 D1 0.52518 -0.00001 0.00000 -0.00031 -0.00031 0.52487 D2 2.67435 0.00000 0.00000 -0.00025 -0.00025 2.67410 D3 -1.58533 -0.00001 0.00000 -0.00033 -0.00033 -1.58566 D4 -2.68537 -0.00001 0.00000 -0.00018 -0.00018 -2.68555 D5 -0.53620 0.00000 0.00000 -0.00012 -0.00012 -0.53632 D6 1.48731 -0.00001 0.00000 -0.00020 -0.00020 1.48711 D7 -0.03399 0.00000 0.00000 0.00023 0.00023 -0.03376 D8 3.08714 0.00000 0.00000 0.00015 0.00015 3.08729 D9 -3.10515 0.00000 0.00000 0.00011 0.00011 -3.10504 D10 0.01598 0.00000 0.00000 0.00003 0.00003 0.01601 D11 -0.73673 0.00000 0.00000 0.00024 0.00024 -0.73648 D12 1.36265 -0.00001 0.00000 0.00019 0.00019 1.36283 D13 -2.89500 0.00000 0.00000 0.00026 0.00026 -2.89474 D14 -2.89500 0.00000 0.00000 0.00026 0.00026 -2.89474 D15 -0.79563 0.00000 0.00000 0.00021 0.00021 -0.79542 D16 1.22991 0.00001 0.00000 0.00029 0.00029 1.23019 D17 1.36265 -0.00001 0.00000 0.00019 0.00019 1.36283 D18 -2.82116 -0.00002 0.00000 0.00013 0.00013 -2.82103 D19 -0.79563 0.00000 0.00000 0.00021 0.00021 -0.79542 D20 0.52518 -0.00001 0.00000 -0.00031 -0.00031 0.52487 D21 -2.68537 -0.00001 0.00000 -0.00018 -0.00018 -2.68555 D22 -1.58533 -0.00001 0.00000 -0.00033 -0.00033 -1.58566 D23 1.48731 -0.00001 0.00000 -0.00020 -0.00020 1.48711 D24 2.67435 0.00000 0.00000 -0.00025 -0.00025 2.67410 D25 -0.53620 0.00000 0.00000 -0.00012 -0.00012 -0.53632 D26 -0.03399 0.00000 0.00000 0.00023 0.00023 -0.03376 D27 3.08714 0.00000 0.00000 0.00015 0.00015 3.08729 D28 -3.10515 0.00000 0.00000 0.00010 0.00010 -3.10504 D29 0.01598 0.00000 0.00000 0.00003 0.00003 0.01601 D30 -0.24042 -0.00001 0.00000 -0.00023 -0.00023 -0.24065 D31 2.92120 -0.00001 0.00000 -0.00016 -0.00016 2.92104 D32 2.92120 -0.00001 0.00000 -0.00016 -0.00016 2.92104 D33 -0.20036 -0.00001 0.00000 -0.00008 -0.00008 -0.20045 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-7.020954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3434 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5395 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1037 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5124 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.1037 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3434 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.413 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6699 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7971 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.903 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8664 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4363 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.942 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.533 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9675 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.903 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.533 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.942 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4363 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8664 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9675 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.413 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6699 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7971 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7105 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7245 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5549 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7106 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7245 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5549 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0904 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.229 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8328 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8603 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7217 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2165 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9475 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.88 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.912 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9156 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2114 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.074 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.8714 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8715 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5862 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4685 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.074 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6407 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5861 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0904 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8604 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8328 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2165 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.229 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7218 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9476 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.88 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.912 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9156 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7749 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3726 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3726 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.48 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C6H8|JDN15|06-Mar- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.1138675952,1.4249743687,0.0643149 262|C,-1.1952215903,0.7314061827,-0.2399379533|C,-1.1952221031,-0.7314 0529,0.2399381331|C,0.1138666255,-1.4249744675,-0.0643148081|C,1.26054 10473,-0.7261821422,-0.1040815252|C,1.2605414215,0.7261810826,0.104081 8104|H,0.1160049265,2.5061743291,0.1848952137|H,-2.0370374216,1.272049 466,0.2084696255|H,-1.3611579567,-0.7619627541,1.3306354087|H,0.116003 1208,-2.5061744936,-0.1848947644|H,2.2112216134,-1.2273294754,-0.27244 65741|H,2.2112224114,1.2273275824,0.2724472485|H,-1.3611575629,0.76196 36991,-1.3306351973|H,-2.0370381269,-1.2720480877,-0.2084695437||Versi 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Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 17:47:51 2018.