Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023676/Gau-5866.inp" -scrdir="/home/scan-user-1/run/10023676/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5867. 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: ES64L-G09RevD.01 24-Apr-2013 7-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3174080.cx1b/rwf ---------------------------------------------------------------------- # 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; --------------------------------------------------------------------- optimisation of sem pm6 optimised cyclohexadiene using B3LYP/6-31G(d) --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2712 0.72792 0.08046 C 1.27119 -0.72795 -0.08047 C 0.12091 -1.41901 -0.04877 C -1.20211 -0.74782 0.18481 C -1.20209 0.74784 -0.18481 C 0.12094 1.41901 0.04877 H 2.23556 1.20813 0.22675 H 2.23554 -1.20818 -0.22676 H 0.08747 -2.49972 -0.15942 H -2.0015 -1.26619 -0.37948 H -1.46163 0.86561 -1.25969 H 0.08751 2.49971 0.15945 H -2.00148 1.26622 0.37946 H -1.46167 -0.86559 1.25968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5407 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.112 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.112 estimate D2E/DX2 ! ! R13 R(5,13) 1.1073 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6067 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9887 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4045 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6066 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9887 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4045 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9053 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4043 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6651 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3623 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3344 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.9763 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4026 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.5554 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9318 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3623 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5551 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4028 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9761 estimate D2E/DX2 ! ! A20 A(6,5,13) 110.3346 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.9319 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9051 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4044 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6652 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6715 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.1771 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.1767 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.9747 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.5606 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6515 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5997 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.5087 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.5594 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.6501 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.6003 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.5097 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.4306 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.5239 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -98.1352 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.3578 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.2646 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 80.0764 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6721 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 88.0045 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -156.2775 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.2771 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.6004 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.1176 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 88.005 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -151.3184 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -35.6003 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.4317 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.3565 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -98.1336 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 80.0782 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 146.5253 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -35.2628 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271200 0.727921 0.080462 2 6 0 1.271186 -0.727945 -0.080467 3 6 0 0.120912 -1.419008 -0.048765 4 6 0 -1.202110 -0.747818 0.184811 5 6 0 -1.202094 0.747841 -0.184814 6 6 0 0.120939 1.419006 0.048773 7 1 0 2.235564 1.208133 0.226750 8 1 0 2.235540 -1.208175 -0.226758 9 1 0 0.087466 -2.499715 -0.159420 10 1 0 -2.001500 -1.266185 -0.379477 11 1 0 -1.461633 0.865614 -1.259692 12 1 0 0.087511 2.499711 0.159451 13 1 0 -2.001482 1.266224 0.379460 14 1 0 -1.461668 -0.865591 1.259683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464733 0.000000 3 C 2.439091 1.342275 0.000000 4 C 2.882006 2.487561 1.501813 0.000000 5 C 2.487559 2.882004 2.542457 1.540655 0.000000 6 C 1.342275 2.439092 2.839690 2.542458 1.501813 7 H 1.087199 2.184675 3.383716 3.955389 3.492670 8 H 2.184675 1.087198 2.132553 3.492672 3.955387 9 H 3.446216 2.132275 1.086872 2.202418 3.494314 10 H 3.859866 3.330103 2.153453 1.107316 2.175602 11 H 3.046859 3.376137 3.031549 2.181079 1.112022 12 H 2.132275 3.446217 3.924389 3.494311 2.202419 13 H 3.330108 3.859870 3.449406 2.175603 1.107315 14 H 3.376153 3.046874 2.126703 1.112021 2.181081 6 7 8 9 10 6 C 0.000000 7 H 2.132553 0.000000 8 H 3.383716 2.458498 0.000000 9 H 3.924390 4.302510 2.507356 0.000000 10 H 3.449405 4.943933 4.240188 2.435939 0.000000 11 H 2.126701 3.999512 4.363100 3.864679 2.368713 12 H 1.086872 2.507356 4.302511 5.009585 4.340090 13 H 2.153455 4.240195 4.943936 4.340091 2.643687 14 H 3.031556 4.363119 3.999527 2.661584 1.771649 11 12 13 14 11 H 0.000000 12 H 2.661595 0.000000 13 H 1.771650 2.435936 0.000000 14 H 3.056848 3.864676 2.368718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271201 -0.727920 -0.080462 2 6 0 1.271186 0.727946 0.080467 3 6 0 0.120911 1.419008 0.048765 4 6 0 -1.202110 0.747817 -0.184811 5 6 0 -1.202093 -0.747842 0.184814 6 6 0 0.120940 -1.419006 -0.048773 7 1 0 2.235565 -1.208132 -0.226750 8 1 0 2.235539 1.208176 0.226758 9 1 0 0.087465 2.499715 0.159420 10 1 0 -2.001501 1.266184 0.379477 11 1 0 -1.461632 -0.865615 1.259692 12 1 0 0.087513 -2.499711 -0.159451 13 1 0 -2.001481 -1.266225 -0.379460 14 1 0 -1.461668 0.865590 -1.259683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832773 5.0089045 2.6464511 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.402220832171 -1.375570024755 -0.152051272949 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.402220832171 -1.375570024755 -0.152051272949 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.402220832171 -1.375570024755 -0.152051272949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.402220832171 -1.375570024755 -0.152051272949 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.402192775471 1.375618001409 0.152060463890 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 2.402192775471 1.375618001409 0.152060463890 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 2.402192775471 1.375618001409 0.152060463890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.402192775471 1.375618001409 0.152060463890 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.228489177959 2.681536547404 0.092152366025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.228489177959 2.681536547404 0.092152366025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.228489177959 2.681536547404 0.092152366025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.228489177959 2.681536547404 0.092152366025 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.271659331937 1.413169809783 -0.349242305190 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.271659331937 1.413169809783 -0.349242305190 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.271659331937 1.413169809783 -0.349242305190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.271659331937 1.413169809783 -0.349242305190 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.271627452038 -1.413216088385 0.349247716678 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 -2.271627452038 -1.413216088385 0.349247716678 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 -2.271627452038 -1.413216088385 0.349247716678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.271627452038 -1.413216088385 0.349247716678 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.228543320590 -2.681532673861 -0.092167741524 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.228543320590 -2.681532673861 -0.092167741524 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.228543320590 -2.681532673861 -0.092167741524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.228543320590 -2.681532673861 -0.092167741524 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.224605212515 -2.283038130288 -0.428495529477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.224605212515 -2.283038130288 -0.428495529477 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.224557202674 2.283122242386 0.428510389596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.224557202674 2.283122242386 0.428510389596 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.165284209623 4.723776770526 0.301260011260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.165284209623 4.723776770526 0.301260011260 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.782288075181 2.392740597284 0.717107474884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.782288075181 2.392740597284 0.717107474884 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.762084953365 -1.635775089562 2.380472762942 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 -2.762084953365 -1.635775089562 2.380472762942 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.165374743513 -4.723769191051 -0.301318850460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.165374743513 -4.723769191051 -0.301318850460 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.782251276059 -2.392818869151 -0.717075607230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.782251276059 -2.392818869151 -0.717075607230 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.762152997013 1.635728240281 -2.380456013097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.762152997013 1.635728240281 -2.380456013097 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 218.3755361212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.417417642 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50002 -0.47833 -0.44088 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38384 -0.36360 -0.32906 -0.31182 Alpha occ. eigenvalues -- -0.30070 -0.20326 Alpha virt. eigenvalues -- -0.01721 0.08837 0.09754 0.13412 0.13702 Alpha virt. eigenvalues -- 0.14998 0.16856 0.17486 0.19441 0.21601 Alpha virt. eigenvalues -- 0.23692 0.26266 0.26643 0.34704 0.42520 Alpha virt. eigenvalues -- 0.48709 0.50161 0.52892 0.54723 0.58422 Alpha virt. eigenvalues -- 0.58820 0.60855 0.61081 0.63702 0.64825 Alpha virt. eigenvalues -- 0.65606 0.66084 0.71694 0.73288 0.76723 Alpha virt. eigenvalues -- 0.83294 0.85246 0.85691 0.86747 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91013 0.93845 0.94474 0.96801 Alpha virt. eigenvalues -- 1.04695 1.06102 1.07626 1.16819 1.23546 Alpha virt. eigenvalues -- 1.34783 1.36560 1.41147 1.49497 1.51541 Alpha virt. eigenvalues -- 1.58333 1.62078 1.72416 1.75285 1.85154 Alpha virt. eigenvalues -- 1.87236 1.87538 1.93261 1.96221 2.00911 Alpha virt. eigenvalues -- 2.04286 2.06392 2.16610 2.19671 2.21813 Alpha virt. eigenvalues -- 2.23963 2.33841 2.36178 2.39478 2.51282 Alpha virt. eigenvalues -- 2.53996 2.56757 2.61861 2.67866 2.69152 Alpha virt. eigenvalues -- 2.74933 2.96031 3.20042 4.09493 4.16572 Alpha virt. eigenvalues -- 4.17132 4.36371 4.39079 4.62031 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.00049 0.00100 0.11470 0.10804 0.69181 2 2S -0.00012 0.00018 0.00522 0.00498 0.03439 3 2PX 0.00011 0.00000 0.00024 0.00024 -0.00010 4 2PY -0.00001 0.00004 0.00003 0.00019 -0.00007 5 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 6 3S 0.00038 -0.00280 0.00217 0.00356 -0.00820 7 3PX -0.00013 0.00131 -0.00151 -0.00242 0.00130 8 3PY -0.00035 -0.00147 -0.00024 -0.00020 0.00070 9 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 10 4XX 0.00000 0.00005 -0.00125 -0.00120 -0.00650 11 4YY 0.00002 0.00002 -0.00129 -0.00121 -0.00680 12 4ZZ -0.00010 0.00005 -0.00125 -0.00115 -0.00676 13 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 14 4XZ -0.00001 -0.00002 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 16 2 C 1S 0.00049 -0.00100 0.12091 -0.10103 0.69204 17 2S -0.00012 -0.00018 0.00551 -0.00466 0.03440 18 2PX 0.00011 0.00000 0.00025 -0.00023 -0.00010 19 2PY 0.00001 0.00004 -0.00005 0.00019 0.00007 20 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 21 3S 0.00038 0.00280 0.00238 -0.00342 -0.00821 22 3PX -0.00013 -0.00131 -0.00165 0.00232 0.00130 23 3PY 0.00035 -0.00147 0.00025 -0.00018 -0.00070 24 3PZ 0.00001 -0.00014 -0.00019 0.00016 0.00010 25 4XX 0.00000 -0.00005 -0.00131 0.00112 -0.00650 26 4YY 0.00002 -0.00002 -0.00136 0.00113 -0.00680 27 4ZZ -0.00010 -0.00005 -0.00131 0.00107 -0.00676 28 4XY -0.00004 0.00001 0.00007 0.00000 -0.00007 29 4XZ 0.00001 -0.00002 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 31 3 C 1S 0.01568 -0.01661 0.71214 -0.67306 -0.11823 32 2S 0.00050 -0.00063 0.03541 -0.03357 -0.00636 33 2PX 0.00015 -0.00007 -0.00010 0.00013 -0.00021 34 2PY 0.00014 -0.00001 -0.00010 0.00012 0.00021 35 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 36 3S 0.00313 -0.00515 -0.01054 0.01106 0.00526 37 3PX -0.00192 0.00167 0.00010 -0.00006 0.00117 38 3PY -0.00124 0.00216 0.00165 -0.00200 -0.00155 39 3PZ -0.00025 0.00037 0.00030 -0.00020 -0.00010 40 4XX -0.00044 0.00041 -0.00657 0.00626 0.00090 41 4YY -0.00023 0.00027 -0.00667 0.00629 0.00098 42 4ZZ -0.00033 0.00025 -0.00687 0.00644 0.00101 43 4XY -0.00008 0.00011 -0.00012 0.00009 0.00002 44 4XZ -0.00002 0.00005 0.00001 -0.00003 -0.00001 45 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 46 4 C 1S 0.70212 -0.70191 -0.01623 0.01626 0.00215 47 2S 0.03526 -0.03578 -0.00103 0.00090 0.00006 48 2PX 0.00006 -0.00004 -0.00020 0.00011 -0.00004 49 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 50 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 51 3S -0.01080 0.01911 0.00275 -0.00358 -0.00062 52 3PX -0.00093 0.00150 0.00157 -0.00151 -0.00027 53 3PY -0.00118 -0.00224 0.00009 -0.00016 0.00001 54 3PZ 0.00016 0.00088 -0.00013 -0.00073 -0.00013 55 4XX -0.00643 0.00621 -0.00009 0.00007 0.00004 56 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 57 4ZZ -0.00635 0.00613 0.00006 -0.00012 -0.00004 58 4XY -0.00003 -0.00001 -0.00015 0.00012 0.00004 59 4XZ -0.00002 0.00006 -0.00005 0.00002 0.00002 60 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 61 5 C 1S 0.70173 0.70230 -0.01523 -0.01720 0.00215 62 2S 0.03524 0.03580 -0.00097 -0.00096 0.00006 63 2PX 0.00006 0.00004 -0.00020 -0.00012 -0.00004 64 2PY -0.00004 0.00005 -0.00004 0.00012 0.00001 65 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 66 3S -0.01079 -0.01911 0.00253 0.00373 -0.00062 67 3PX -0.00093 -0.00150 0.00148 0.00161 -0.00027 68 3PY 0.00118 -0.00224 -0.00009 -0.00016 -0.00001 69 3PZ -0.00016 0.00088 0.00017 -0.00072 0.00013 70 4XX -0.00642 -0.00621 -0.00008 -0.00008 0.00004 71 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 72 4ZZ -0.00634 -0.00613 0.00005 0.00012 -0.00004 73 4XY 0.00003 -0.00001 0.00014 0.00013 -0.00004 74 4XZ 0.00002 0.00006 0.00004 0.00002 -0.00002 75 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 76 6 C 1S 0.01567 0.01662 0.67087 0.71420 -0.11820 77 2S 0.00050 0.00063 0.03335 0.03561 -0.00636 78 2PX 0.00015 0.00007 -0.00009 -0.00013 -0.00021 79 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 80 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 81 3S 0.00313 0.00515 -0.00986 -0.01167 0.00525 82 3PX -0.00192 -0.00167 0.00010 0.00007 0.00117 83 3PY 0.00123 0.00216 -0.00153 -0.00209 0.00155 84 3PZ 0.00025 0.00037 -0.00028 -0.00022 0.00010 85 4XX -0.00044 -0.00041 -0.00618 -0.00664 0.00090 86 4YY -0.00023 -0.00027 -0.00629 -0.00668 0.00098 87 4ZZ -0.00033 -0.00025 -0.00648 -0.00684 0.00101 88 4XY 0.00008 0.00011 0.00012 0.00010 -0.00002 89 4XZ 0.00002 0.00005 -0.00001 -0.00003 0.00001 90 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 91 7 H 1S -0.00003 -0.00007 -0.00006 -0.00002 -0.00032 92 2S 0.00011 -0.00040 0.00051 0.00053 0.00115 93 8 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 94 2S 0.00011 0.00040 0.00054 -0.00050 0.00115 95 9 H 1S -0.00008 0.00004 -0.00030 0.00028 0.00004 96 2S 0.00035 -0.00029 0.00109 -0.00094 0.00009 97 10 H 1S -0.00006 -0.00018 -0.00002 0.00010 0.00002 98 2S 0.00177 -0.00206 0.00039 0.00012 0.00007 99 11 H 1S -0.00007 0.00025 -0.00020 -0.00012 0.00001 100 2S 0.00205 0.00191 0.00014 0.00052 -0.00008 101 12 H 1S -0.00008 -0.00004 -0.00028 -0.00030 0.00004 102 2S 0.00035 0.00029 0.00103 0.00101 0.00009 103 13 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 104 2S 0.00177 0.00206 0.00040 -0.00010 0.00007 105 14 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 106 2S 0.00205 -0.00191 0.00018 -0.00051 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61220 1 1 C 1S 0.69443 -0.09458 0.10666 0.07111 -0.08167 2 2S 0.03508 0.18048 -0.20840 -0.14123 0.16627 3 2PX -0.00019 -0.05321 -0.00147 0.06320 -0.01276 4 2PY 0.00030 0.02129 -0.04047 0.08254 -0.10011 5 2PZ 0.00003 0.00607 -0.00473 0.00072 -0.01327 6 3S -0.01776 0.11777 -0.15104 -0.09258 0.12216 7 3PX 0.00407 -0.00427 -0.01017 -0.01017 0.02884 8 3PY -0.00310 0.00420 -0.00770 0.01913 -0.02989 9 3PZ -0.00057 0.00032 -0.00006 0.00161 -0.00664 10 4XX -0.00622 0.00286 0.00107 -0.00650 0.00382 11 4YY -0.00607 0.00287 -0.00517 0.00716 -0.00766 12 4ZZ -0.00650 -0.01026 0.01054 0.00639 -0.00662 13 4XY 0.00016 0.00053 0.00090 -0.00512 -0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00108 -0.00079 15 4YZ 0.00006 0.00143 -0.00213 0.00023 -0.00006 16 2 C 1S -0.69419 -0.09458 0.10665 -0.07113 0.08167 17 2S -0.03507 0.18048 -0.20838 0.14126 -0.16627 18 2PX 0.00019 -0.05321 -0.00148 -0.06321 0.01276 19 2PY 0.00030 -0.02129 0.04048 0.08253 -0.10011 20 2PZ 0.00003 -0.00607 0.00473 0.00072 -0.01327 21 3S 0.01776 0.11777 -0.15102 0.09260 -0.12216 22 3PX -0.00407 -0.00427 -0.01017 0.01017 -0.02884 23 3PY -0.00310 -0.00420 0.00771 0.01913 -0.02989 24 3PZ -0.00057 -0.00032 0.00006 0.00161 -0.00664 25 4XX 0.00622 0.00286 0.00108 0.00650 -0.00382 26 4YY 0.00607 0.00287 -0.00517 -0.00716 0.00766 27 4ZZ 0.00650 -0.01026 0.01054 -0.00639 0.00662 28 4XY 0.00016 -0.00053 -0.00090 -0.00511 -0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 30 4YZ -0.00006 0.00143 -0.00213 -0.00023 0.00007 31 3 C 1S 0.10492 -0.09345 0.01371 -0.12703 0.01628 32 2S 0.00570 0.17796 -0.02666 0.24752 -0.03182 33 2PX 0.00014 0.00901 -0.11130 0.01550 -0.17696 34 2PY -0.00015 -0.05393 0.01227 -0.01929 0.00992 35 2PZ 0.00001 -0.00479 -0.00838 -0.00446 -0.02486 36 3S -0.00857 0.11452 -0.02388 0.19632 -0.04511 37 3PX -0.00106 -0.00190 -0.01988 -0.00160 -0.04359 38 3PY 0.00328 -0.00371 0.00462 0.00224 0.00773 39 3PZ 0.00016 -0.00039 -0.00141 -0.00040 -0.00630 40 4XX -0.00067 0.00322 0.00218 0.00281 0.00229 41 4YY -0.00078 0.00207 -0.00012 0.00072 -0.00003 42 4ZZ -0.00089 -0.00995 0.00166 -0.01209 0.00186 43 4XY -0.00005 -0.00092 0.00963 -0.00153 0.00825 44 4XZ 0.00003 0.00143 0.00122 0.00184 0.00177 45 4YZ 0.00001 0.00130 0.00062 0.00177 0.00138 46 4 C 1S -0.00159 -0.08891 -0.11037 -0.06493 -0.09969 47 2S -0.00028 0.16584 0.21368 0.12518 0.20104 48 2PX 0.00004 0.03812 -0.02303 0.04491 -0.01750 49 2PY 0.00000 -0.01952 -0.03976 0.06589 0.09940 50 2PZ -0.00002 0.01079 0.00826 0.00043 -0.02962 51 3S 0.00343 0.13042 0.18391 0.10933 0.19908 52 3PX 0.00111 0.00741 -0.01052 0.00691 -0.01094 53 3PY -0.00059 -0.00399 -0.00530 0.01485 0.03771 54 3PZ 0.00049 -0.00116 0.00156 -0.00203 -0.01321 55 4XX -0.00009 0.00179 -0.00533 0.00610 -0.00042 56 4YY -0.00005 0.00131 0.00352 -0.00675 -0.01030 57 4ZZ -0.00004 -0.00318 0.00003 -0.00075 0.00400 58 4XY -0.00001 0.00047 -0.00175 0.00409 -0.00252 59 4XZ 0.00002 0.00094 -0.00127 0.00099 -0.00146 60 4YZ -0.00004 -0.00087 -0.00149 0.00243 0.00408 61 5 C 1S 0.00159 -0.08891 -0.11036 0.06495 0.09969 62 2S 0.00028 0.16584 0.21366 -0.12522 -0.20104 63 2PX -0.00004 0.03812 -0.02304 -0.04491 0.01750 64 2PY 0.00000 0.01953 0.03977 0.06588 0.09940 65 2PZ -0.00002 -0.01079 -0.00826 0.00043 -0.02962 66 3S -0.00343 0.13042 0.18389 -0.10936 -0.19908 67 3PX -0.00111 0.00741 -0.01052 -0.00691 0.01094 68 3PY -0.00059 0.00399 0.00530 0.01485 0.03771 69 3PZ 0.00049 0.00116 -0.00156 -0.00203 -0.01321 70 4XX 0.00009 0.00179 -0.00533 -0.00610 0.00043 71 4YY 0.00005 0.00131 0.00352 0.00675 0.01030 72 4ZZ 0.00004 -0.00318 0.00003 0.00075 -0.00400 73 4XY -0.00001 -0.00047 0.00175 0.00409 -0.00252 74 4XZ 0.00002 -0.00094 0.00127 0.00099 -0.00146 75 4YZ 0.00004 -0.00087 -0.00149 -0.00243 -0.00408 76 6 C 1S -0.10496 -0.09345 0.01373 0.12703 -0.01628 77 2S -0.00570 0.17796 -0.02669 -0.24752 0.03182 78 2PX -0.00014 0.00901 -0.11130 -0.01549 0.17696 79 2PY -0.00015 0.05393 -0.01227 -0.01929 0.00992 80 2PZ 0.00001 0.00479 0.00838 -0.00446 -0.02486 81 3S 0.00857 0.11452 -0.02391 -0.19632 0.04511 82 3PX 0.00106 -0.00190 -0.01988 0.00160 0.04359 83 3PY 0.00328 0.00371 -0.00462 0.00224 0.00774 84 3PZ 0.00016 0.00039 0.00141 -0.00040 -0.00630 85 4XX 0.00068 0.00322 0.00218 -0.00281 -0.00229 86 4YY 0.00078 0.00207 -0.00012 -0.00072 0.00003 87 4ZZ 0.00089 -0.00995 0.00166 0.01209 -0.00186 88 4XY -0.00005 0.00092 -0.00963 -0.00153 0.00825 89 4XZ 0.00003 -0.00143 -0.00122 0.00184 0.00177 90 4YZ -0.00001 0.00130 0.00062 -0.00177 -0.00138 91 7 H 1S -0.00031 0.03718 -0.06378 -0.03934 0.07810 92 2S 0.00038 0.00395 -0.01384 -0.00178 0.02241 93 8 H 1S 0.00031 0.03718 -0.06377 0.03935 -0.07810 94 2S -0.00038 0.00395 -0.01384 0.00178 -0.02241 95 9 H 1S -0.00007 0.03729 -0.00381 0.07613 -0.00675 96 2S -0.00029 0.00380 -0.00141 0.01650 -0.00274 97 10 H 1S -0.00008 0.03979 0.07055 0.04055 0.09368 98 2S -0.00012 0.00520 0.01518 0.00874 0.03607 99 11 H 1S 0.00010 0.04226 0.06652 -0.03889 -0.09244 100 2S -0.00014 0.00201 0.01522 -0.00591 -0.03349 101 12 H 1S 0.00007 0.03729 -0.00382 -0.07613 0.00675 102 2S 0.00029 0.00380 -0.00142 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-0.07899 -0.07709 31 3 C 1S 0.05985 -0.05418 0.01269 0.00389 -0.04818 32 2S 0.07975 0.15247 0.01963 -0.19188 0.07410 33 2PX -0.15935 0.29346 0.30355 -0.41231 0.17708 34 2PY 0.20626 -0.20717 -0.06049 0.18933 -0.08328 35 2PZ 0.00645 -0.00993 0.01992 -0.01456 0.00179 36 3S -3.00372 1.35318 0.16004 -0.73275 1.78502 37 3PX -0.05482 0.58157 1.00594 -1.43724 -0.16994 38 3PY 1.22234 -0.56783 -0.00257 0.05650 -0.85180 39 3PZ 0.16893 -0.05270 0.07949 -0.22498 -0.09923 40 4XX -0.21569 0.68300 -0.29624 -0.13868 0.62307 41 4YY -0.23365 -0.34923 0.40769 -0.04555 -0.50562 42 4ZZ 0.39469 -0.41669 0.00537 0.09945 -0.22900 43 4XY 0.03764 -0.42097 -0.68193 0.68652 0.05452 44 4XZ 0.00400 -0.05514 -0.10103 0.02788 0.13918 45 4YZ -0.10761 -0.00881 0.01539 0.08055 -0.01790 46 4 C 1S 0.01122 0.01257 -0.04064 -0.00201 0.04644 47 2S -0.19415 -0.01804 0.10955 -0.00240 0.02312 48 2PX 0.11363 -0.07551 0.20457 -0.12036 -0.13441 49 2PY 0.23114 -0.09804 0.09655 -0.14952 -0.06516 50 2PZ -0.03781 -0.01892 0.03744 0.00373 -0.02637 51 3S 0.75363 -0.15735 0.76855 -0.22389 -1.45211 52 3PX 0.72057 -0.11435 0.38345 -0.52920 -0.40323 53 3PY 0.60607 0.11558 0.26341 -0.77400 0.05114 54 3PZ 0.04548 0.12861 0.08938 0.06977 -0.15603 55 4XX 0.55992 0.09453 0.19135 -0.36840 0.01781 56 4YY -0.60184 -0.15997 -0.08225 0.36395 -0.06008 57 4ZZ 0.13244 0.12334 -0.19628 -0.02659 0.16522 58 4XY 0.09352 -0.16166 0.33479 -0.12383 -0.36787 59 4XZ 0.09056 -0.11272 0.17926 -0.07473 -0.03771 60 4YZ 0.25740 -0.15984 0.04723 -0.14816 0.00302 61 5 C 1S -0.01122 0.01256 -0.04064 0.00201 -0.04644 62 2S 0.19415 -0.01804 0.10955 0.00240 -0.02312 63 2PX -0.11364 -0.07551 0.20457 0.12036 0.13441 64 2PY 0.23114 0.09804 -0.09654 -0.14952 -0.06516 65 2PZ -0.03780 0.01892 -0.03744 0.00373 -0.02638 66 3S -0.75365 -0.15732 0.76856 0.22389 1.45210 67 3PX -0.72059 -0.11434 0.38345 0.52922 0.40323 68 3PY 0.60606 -0.11558 -0.26338 -0.77399 0.05116 69 3PZ 0.04548 -0.12861 -0.08938 0.06976 -0.15603 70 4XX -0.55994 0.09453 0.19134 0.36841 -0.01780 71 4YY 0.60185 -0.15996 -0.08224 -0.36395 0.06007 72 4ZZ -0.13244 0.12332 -0.19628 0.02659 -0.16522 73 4XY 0.09350 0.16165 -0.33478 -0.12382 -0.36788 74 4XZ 0.09057 0.11273 -0.17926 -0.07474 -0.03771 75 4YZ -0.25740 -0.15984 0.04723 0.14816 -0.00302 76 6 C 1S -0.05985 -0.05418 0.01269 -0.00389 0.04818 77 2S -0.07976 0.15247 0.01963 0.19188 -0.07410 78 2PX 0.15933 0.29346 0.30355 0.41231 -0.17707 79 2PY 0.20626 0.20718 0.06050 0.18933 -0.08328 80 2PZ 0.00646 0.00994 -0.01992 -0.01456 0.00179 81 3S 3.00373 1.35317 0.16009 0.73274 -1.78501 82 3PX 0.05477 0.58157 1.00593 1.43723 0.16995 83 3PY 1.22234 0.56785 0.00261 0.05653 -0.85180 84 3PZ 0.16895 0.05271 -0.07948 -0.22498 -0.09924 85 4XX 0.21569 0.68298 -0.29626 0.13865 -0.62308 86 4YY 0.23365 -0.34921 0.40772 0.04557 0.50562 87 4ZZ -0.39469 -0.41668 0.00536 -0.09945 0.22900 88 4XY 0.03762 0.42100 0.68192 0.68652 0.05449 89 4XZ 0.00400 0.05515 0.10104 0.02789 0.13918 90 4YZ 0.10762 -0.00881 0.01541 -0.08055 0.01791 91 7 H 1S 0.09962 -0.06196 0.18080 -0.00716 0.29049 92 2S -0.38776 -0.07423 -0.10634 -0.01240 0.09936 93 8 H 1S -0.09962 -0.06195 0.18080 0.00716 -0.29049 94 2S 0.38776 -0.07424 -0.10633 0.01240 -0.09936 95 9 H 1S 0.15185 0.15998 -0.21720 0.04082 0.22390 96 2S -0.31255 0.03315 0.09611 0.00752 0.03997 97 10 H 1S -0.10646 -0.08069 0.07928 0.01898 -0.03149 98 2S -0.03535 0.00368 0.01540 -0.02219 0.12841 99 11 H 1S 0.07828 -0.01093 0.00518 -0.03292 -0.01153 100 2S -0.03992 0.05797 0.00889 0.00771 -0.02602 101 12 H 1S -0.15185 0.15998 -0.21720 -0.04082 -0.22391 102 2S 0.31255 0.03316 0.09611 -0.00752 -0.03997 103 13 H 1S 0.10646 -0.08069 0.07928 -0.01898 0.03149 104 2S 0.03535 0.00368 0.01540 0.02219 -0.12841 105 14 H 1S -0.07828 -0.01094 0.00518 0.03292 0.01153 106 2S 0.03993 0.05797 0.00889 -0.00770 0.02602 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16572 4.17132 4.36371 4.39079 1 1 C 1S -0.26890 0.14338 0.19136 0.08645 -0.24383 2 2S 1.78617 -0.95065 -1.03560 -0.44273 1.42769 3 2PX -0.01780 0.10158 -0.15716 -0.15346 0.11877 4 2PY 0.03941 0.14692 -0.06953 -0.10595 -0.06536 5 2PZ 0.00565 0.00246 0.00429 0.00538 -0.02453 6 3S 0.60044 -0.35707 -0.90280 -0.74336 1.74780 7 3PX 0.03710 -0.03793 0.24609 0.23490 -0.34938 8 3PY -0.01699 -0.14294 0.04489 0.03080 0.16187 9 3PZ -0.00817 0.00067 -0.03342 -0.02566 0.04597 10 4XX -1.07722 0.45079 0.81991 0.45126 -1.00445 11 4YY -0.95446 0.63188 0.64955 0.35828 -1.15945 12 4ZZ -1.03975 0.56870 0.73373 0.30036 -0.90415 13 4XY 0.00666 -0.05383 0.07809 0.12359 -0.10723 14 4XZ 0.00894 -0.00126 -0.00382 -0.01386 -0.00875 15 4YZ 0.01475 0.01805 -0.01869 -0.00941 -0.02277 16 2 C 1S -0.26890 -0.14338 0.19137 0.08647 0.24383 17 2S 1.78618 0.95061 -1.03562 -0.44280 -1.42767 18 2PX -0.01780 -0.10159 -0.15716 -0.15347 -0.11876 19 2PY -0.03941 0.14692 0.06952 0.10594 -0.06536 20 2PZ -0.00565 0.00246 -0.00429 -0.00538 -0.02453 21 3S 0.60045 0.35704 -0.90282 -0.74345 -1.74776 22 3PX 0.03709 0.03793 0.24610 0.23492 0.34936 23 3PY 0.01699 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0.02961 0.16089 0.00759 0.14299 44 4XZ 0.00875 -0.00427 0.01757 -0.02204 0.01269 45 4YZ 0.00425 -0.00611 0.02706 -0.01575 -0.00510 46 4 C 1S -0.10916 -0.10171 -0.26804 0.21111 -0.25157 47 2S 0.65476 0.47920 1.46606 -1.14480 1.35268 48 2PX 0.04870 0.05336 -0.01454 0.09648 -0.02202 49 2PY -0.00694 0.06339 -0.02080 0.03423 0.06109 50 2PZ 0.00102 0.02264 0.00841 0.00720 -0.01442 51 3S 0.37501 0.49140 1.04345 -1.31501 1.70482 52 3PX -0.07367 -0.07351 -0.01540 -0.23975 0.01053 53 3PY 0.07785 -0.08867 0.09996 -0.06720 -0.11149 54 3PZ 0.06363 -0.06803 -0.02985 0.05082 0.00421 55 4XX -0.37965 -0.24180 -0.99030 0.92793 -0.91064 56 4YY -0.36652 -0.38533 -0.88893 0.76203 -1.07998 57 4ZZ -0.42372 -0.39036 -1.04293 0.77951 -0.93637 58 4XY 0.04470 0.08146 0.02234 0.11040 -0.00120 59 4XZ 0.01353 0.02401 0.01691 0.03964 0.00470 60 4YZ -0.00638 0.02839 -0.02394 0.06216 0.05245 61 5 C 1S -0.10915 0.10170 -0.26804 0.21112 0.25156 62 2S 0.65476 -0.47917 1.46606 -1.14487 -1.35262 63 2PX 0.04870 -0.05336 -0.01454 0.09648 0.02201 64 2PY 0.00694 0.06339 0.02080 -0.03423 0.06109 65 2PZ -0.00102 0.02264 -0.00841 -0.00720 -0.01442 66 3S 0.37500 -0.49137 1.04347 -1.31509 -1.70474 67 3PX -0.07368 0.07351 -0.01539 -0.23975 -0.01051 68 3PY -0.07785 -0.08868 -0.09995 0.06719 -0.11149 69 3PZ -0.06363 -0.06803 0.02985 -0.05082 0.00421 70 4XX -0.37964 0.24177 -0.99030 0.92798 0.91060 71 4YY -0.36651 0.38532 -0.88893 0.76208 1.07995 72 4ZZ -0.42372 0.39034 -1.04293 0.77956 0.93633 73 4XY -0.04470 0.08146 -0.02234 -0.11039 -0.00120 74 4XZ -0.01353 0.02402 -0.01691 -0.03964 0.00471 75 4YZ -0.00639 -0.02839 -0.02394 0.06216 -0.05245 76 6 C 1S -0.16085 0.29554 -0.13849 -0.26721 0.05312 77 2S 1.13888 -1.82640 0.78139 1.55314 -0.20477 78 2PX 0.08441 -0.01640 -0.17214 -0.03285 0.17192 79 2PY 0.06927 0.04816 -0.06423 -0.14180 0.07194 80 2PZ 0.00122 0.00952 0.00282 -0.01214 -0.01319 81 3S 0.21835 -0.92574 0.64634 1.75745 -0.49667 82 3PX 0.00093 -0.00706 0.23908 -0.07667 -0.29167 83 3PY -0.06474 -0.08785 0.13445 0.38686 -0.17283 84 3PZ 0.01155 -0.00376 0.01991 0.05661 0.02452 85 4XX -0.56033 1.14350 -0.54872 -1.27938 0.26099 86 4YY -0.63404 1.14074 -0.56511 -1.03616 0.20639 87 4ZZ -0.62096 1.14576 -0.50534 -1.00088 0.17281 88 4XY 0.02986 0.02961 -0.16089 -0.00759 0.14299 89 4XZ -0.00875 -0.00427 -0.01758 0.02204 0.01270 90 4YZ 0.00425 0.00611 0.02706 -0.01575 0.00510 91 7 H 1S 0.12417 -0.05411 -0.07377 -0.03067 0.07094 92 2S -0.23416 0.08889 0.08396 0.04322 -0.13599 93 8 H 1S 0.12417 0.05411 -0.07377 -0.03067 -0.07094 94 2S -0.23416 -0.08889 0.08396 0.04322 0.13599 95 9 H 1S 0.08172 0.12137 0.07270 0.07890 0.02867 96 2S -0.14573 -0.20303 -0.08895 -0.14037 -0.00946 97 10 H 1S 0.02629 0.02695 0.07566 -0.03952 0.02453 98 2S -0.16203 -0.09950 -0.26464 0.15520 -0.27026 99 11 H 1S 0.06054 -0.02621 0.09171 -0.00658 -0.01739 100 2S -0.11484 0.19256 -0.31350 0.20058 0.29511 101 12 H 1S 0.08172 -0.12137 0.07270 0.07890 -0.02868 102 2S -0.14573 0.20303 -0.08895 -0.14037 0.00947 103 13 H 1S 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2S 0.11602 0.16616 93 8 H 1S -0.00001 -0.00081 0.21754 94 2S -0.00081 -0.00411 0.11602 0.16616 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21683 96 2S 0.00000 -0.00016 -0.00102 -0.00563 0.11416 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00076 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 102 2S -0.00102 -0.00563 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00015 96 97 98 99 100 96 2S 0.15951 97 10 H 1S -0.00065 0.21418 98 2S -0.00272 0.11420 0.15838 99 11 H 1S 0.00000 -0.00003 -0.00122 0.21301 100 2S -0.00005 -0.00154 -0.00631 0.11494 0.16677 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00015 102 2S 0.00001 0.00000 -0.00015 0.00017 0.00192 103 13 H 1S 0.00000 0.00000 0.00012 -0.00043 -0.00757 104 2S -0.00015 0.00012 0.00105 -0.00718 -0.02264 105 14 H 1S 0.00017 -0.00043 -0.00718 0.00000 0.00046 106 2S 0.00192 -0.00757 -0.02264 0.00046 0.00548 101 102 103 104 105 101 12 H 1S 0.21683 102 2S 0.11416 0.15951 103 13 H 1S -0.00001 -0.00065 0.21418 104 2S -0.00076 -0.00272 0.11420 0.15838 105 14 H 1S 0.00000 0.00000 -0.00003 -0.00122 0.21301 106 2S 0.00000 -0.00005 -0.00154 -0.00631 0.11494 106 106 2S 0.16677 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70837 3 2PX 0.76079 4 2PY 0.73432 5 2PZ 0.57778 6 3S 0.50173 7 3PX 0.19970 8 3PY 0.19938 9 3PZ 0.43308 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01177 14 4XZ 0.00374 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76079 19 2PY 0.73432 20 2PZ 0.57778 21 3S 0.50173 22 3PX 0.19970 23 3PY 0.19938 24 3PZ 0.43308 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00374 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74659 34 2PY 0.73950 35 2PZ 0.56640 36 3S 0.52845 37 3PX 0.17776 38 3PY 0.23345 39 3PZ 0.41767 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99209 47 2S 0.67957 48 2PX 0.70644 49 2PY 0.69336 50 2PZ 0.70842 51 3S 0.59897 52 3PX 0.30010 53 3PY 0.25674 54 3PZ 0.33746 55 4XX 0.00060 56 4YY -0.00259 57 4ZZ 0.00642 58 4XY 0.00979 59 4XZ 0.00713 60 4YZ 0.00530 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70644 64 2PY 0.69336 65 2PZ 0.70842 66 3S 0.59897 67 3PX 0.30010 68 3PY 0.25674 69 3PZ 0.33746 70 4XX 0.00060 71 4YY -0.00259 72 4ZZ 0.00642 73 4XY 0.00979 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99186 77 2S 0.70819 78 2PX 0.74659 79 2PY 0.73950 80 2PZ 0.56640 81 3S 0.52845 82 3PX 0.17776 83 3PY 0.23345 84 3PZ 0.41767 85 4XX 0.00061 86 4YY 0.01392 87 4ZZ -0.02388 88 4XY 0.00956 89 4XZ 0.00669 90 4YZ 0.00182 91 7 H 1S 0.53371 92 2S 0.34368 93 8 H 1S 0.53371 94 2S 0.34368 95 9 H 1S 0.53325 96 2S 0.34186 97 10 H 1S 0.52697 98 2S 0.33318 99 11 H 1S 0.52384 100 2S 0.32855 101 12 H 1S 0.53325 102 2S 0.34186 103 13 H 1S 0.52697 104 2S 0.33318 105 14 H 1S 0.52384 106 2S 0.32855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825998 0.429163 -0.031672 -0.028922 -0.030654 0.670251 2 C 0.429163 4.825996 0.670251 -0.030654 -0.028922 -0.031673 3 C -0.031672 0.670251 4.922845 0.372518 -0.028687 -0.037665 4 C -0.028922 -0.030654 0.372518 5.040202 0.362529 -0.028687 5 C -0.030654 -0.028922 -0.028687 0.362529 5.040200 0.372518 6 C 0.670251 -0.031673 -0.037665 -0.028687 0.372518 4.922845 7 H 0.361991 -0.049161 0.006188 -0.000089 0.006349 -0.049843 8 H -0.049161 0.361991 -0.049843 0.006349 -0.000089 0.006188 9 H 0.005226 -0.035667 0.361653 -0.055440 0.004289 0.000227 10 H 0.000789 0.002300 -0.030331 0.365531 -0.032545 0.003501 11 H -0.006252 0.003192 0.001173 -0.035423 0.360147 -0.041581 12 H -0.035667 0.005226 0.000227 0.004289 -0.055440 0.361653 13 H 0.002300 0.000789 0.003501 -0.032545 0.365531 -0.030330 14 H 0.003192 -0.006251 -0.041580 0.360146 -0.035422 0.001173 7 8 9 10 11 12 1 C 0.361991 -0.049161 0.005226 0.000789 -0.006252 -0.035667 2 C -0.049161 0.361991 -0.035667 0.002300 0.003192 0.005226 3 C 0.006188 -0.049843 0.361653 -0.030331 0.001173 0.000227 4 C -0.000089 0.006349 -0.055440 0.365531 -0.035423 0.004289 5 C 0.006349 -0.000089 0.004289 -0.032545 0.360147 -0.055440 6 C -0.049843 0.006188 0.000227 0.003501 -0.041581 0.361653 7 H 0.615747 -0.005756 -0.000167 0.000009 -0.000180 -0.007565 8 H -0.005756 0.615748 -0.007565 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007565 0.604646 -0.004142 -0.000052 0.000012 10 H 0.000009 -0.000145 -0.004142 0.600964 -0.009101 -0.000150 11 H -0.000180 0.000013 -0.000052 -0.009101 0.609652 0.002233 12 H -0.007565 -0.000167 0.000012 -0.000150 0.002233 0.604646 13 H -0.000145 0.000009 -0.000150 0.001295 -0.037825 -0.004142 14 H 0.000013 -0.000180 0.002233 -0.037825 0.006398 -0.000052 13 14 1 C 0.002300 0.003192 2 C 0.000789 -0.006251 3 C 0.003501 -0.041580 4 C -0.032545 0.360146 5 C 0.365531 -0.035422 6 C -0.030330 0.001173 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002233 10 H 0.001295 -0.037825 11 H -0.037825 0.006398 12 H -0.004142 -0.000052 13 H 0.600964 -0.009101 14 H -0.009101 0.609652 Mulliken charges: 1 1 C -0.116581 2 C -0.116581 3 C -0.118579 4 C -0.299802 5 C -0.299802 6 C -0.118579 7 H 0.122608 8 H 0.122608 9 H 0.124898 10 H 0.139851 11 H 0.147606 12 H 0.124898 13 H 0.139851 14 H 0.147606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006027 2 C 0.006027 3 C 0.006319 4 C -0.012346 5 C -0.012346 6 C 0.006319 Electronic spatial extent (au): = 510.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4271 Y= 0.0000 Z= 0.0000 Tot= 0.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1742 YY= -34.7580 ZZ= -38.5346 XY= 0.0000 XZ= 0.0000 YZ= 0.4020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6481 YY= 1.0643 ZZ= -2.7123 XY= 0.0000 XZ= 0.0000 YZ= 0.4020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6563 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6962 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.9726 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9518 YYYY= -298.6287 ZZZZ= -58.1601 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7708 ZZZX= 0.0000 ZZZY= -1.5734 XXYY= -104.0364 XXZZ= -65.0867 YYZZ= -66.6060 XXYZ= 2.9655 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183755361212D+02 E-N=-9.765357830046D+02 KE= 2.310712012865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186309 15.882196 2 O -10.186109 15.887970 3 O -10.180663 15.878394 4 O -10.180660 15.878957 5 O -10.178192 15.878763 6 O -10.177872 15.886302 7 O -0.830329 1.424482 8 O -0.735716 1.479390 9 O -0.735372 1.570478 10 O -0.612196 1.435807 11 O -0.584456 1.399966 12 O -0.500025 0.935363 13 O -0.478334 1.209331 14 O -0.440881 1.001167 15 O -0.418720 1.378042 16 O -0.408698 1.207512 17 O -0.383842 1.202914 18 O -0.363598 1.065339 19 O -0.329062 1.375256 20 O -0.311825 1.341056 21 O -0.300702 1.026263 22 O -0.203261 1.190653 23 V -0.017213 1.267669 24 V 0.088367 1.113928 25 V 0.097538 1.113356 26 V 0.134119 0.915249 27 V 0.137015 1.050674 28 V 0.149979 1.000477 29 V 0.168556 1.265946 30 V 0.174859 1.226487 31 V 0.194414 1.177128 32 V 0.216014 1.086124 33 V 0.236916 1.438317 34 V 0.262664 1.660687 35 V 0.266434 1.448157 36 V 0.347037 1.431924 37 V 0.425199 1.886390 38 V 0.487095 1.512821 39 V 0.501610 1.713077 40 V 0.528917 1.953731 41 V 0.547229 1.769037 42 V 0.584218 2.162194 43 V 0.588196 1.974299 44 V 0.608551 2.151875 45 V 0.610812 2.059826 46 V 0.637019 2.108778 47 V 0.648246 2.478934 48 V 0.656064 2.008995 49 V 0.660840 2.311988 50 V 0.716935 2.239013 51 V 0.732883 2.198368 52 V 0.767229 2.558204 53 V 0.832940 2.604879 54 V 0.852462 2.739095 55 V 0.856908 2.494047 56 V 0.867472 2.719322 57 V 0.876736 2.633617 58 V 0.907080 2.702722 59 V 0.910128 2.464684 60 V 0.938450 2.609100 61 V 0.944739 2.675840 62 V 0.968014 2.497422 63 V 1.046947 2.081166 64 V 1.061024 2.261289 65 V 1.076256 2.200153 66 V 1.168190 2.278611 67 V 1.235460 2.286687 68 V 1.347830 2.475571 69 V 1.365600 2.406422 70 V 1.411473 2.460095 71 V 1.494966 2.629007 72 V 1.515411 2.709118 73 V 1.583327 2.714560 74 V 1.620777 2.787005 75 V 1.724165 3.066739 76 V 1.752848 2.803039 77 V 1.851540 3.071656 78 V 1.872362 3.152880 79 V 1.875376 3.142580 80 V 1.932615 3.326630 81 V 1.962209 3.505107 82 V 2.009107 3.468145 83 V 2.042859 3.295331 84 V 2.063925 3.407130 85 V 2.166096 3.491593 86 V 2.196715 3.570362 87 V 2.218131 3.541180 88 V 2.239628 3.488991 89 V 2.338414 3.662035 90 V 2.361778 3.714584 91 V 2.394782 3.749226 92 V 2.512822 3.905904 93 V 2.539959 4.147428 94 V 2.567569 3.887455 95 V 2.618613 4.105363 96 V 2.678663 4.283531 97 V 2.691522 4.611997 98 V 2.749330 4.434032 99 V 2.960308 4.843828 100 V 3.200418 4.949949 101 V 4.094935 10.158848 102 V 4.165716 10.207413 103 V 4.171322 10.224816 104 V 4.363713 10.191280 105 V 4.390790 10.253002 106 V 4.620307 10.358595 Total kinetic energy from orbitals= 2.310712012865D+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 -0.001077626 -0.000081130 0.001544633 2 6 -0.001078135 0.000081653 -0.001544725 3 6 0.001472877 -0.004607472 -0.003883434 4 6 -0.008367974 -0.000027987 0.004591734 5 6 -0.008367540 0.000027890 -0.004592972 6 6 0.001472658 0.004607074 0.003883758 7 1 -0.001300386 0.003303090 -0.000451390 8 1 -0.001300190 -0.003303344 0.000451709 9 1 0.004415094 -0.001348791 0.000320557 10 1 0.004446923 0.002292085 0.004624797 11 1 0.000411114 -0.000049874 0.005050761 12 1 0.004415272 0.001348863 -0.000321117 13 1 0.004446629 -0.002291954 -0.004624393 14 1 0.000411284 0.000049896 -0.005049918 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367974 RMS 0.003376785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640069 RMS 0.002406229 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03705 0.03852 0.05426 Eigenvalues --- 0.05796 0.09482 0.09544 0.09663 0.12225 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21197 0.21999 0.27763 0.31022 0.31650 Eigenvalues --- 0.32387 0.32387 0.32886 0.32886 0.35138 Eigenvalues --- 0.35138 0.35177 0.35177 0.35484 0.53761 Eigenvalues --- 0.55626 RFO step: Lambda=-2.17846927D-03 EMin= 5.33764625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02481177 RMS(Int)= 0.00052541 Iteration 2 RMS(Cart)= 0.00054613 RMS(Int)= 0.00025759 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76794 0.00394 0.00000 0.01204 0.01212 2.78006 R2 2.53653 -0.00178 0.00000 -0.00273 -0.00266 2.53387 R3 2.05451 0.00024 0.00000 0.00069 0.00069 2.05520 R4 2.53653 -0.00178 0.00000 -0.00273 -0.00266 2.53387 R5 2.05451 0.00025 0.00000 0.00069 0.00069 2.05520 R6 2.83801 0.00595 0.00000 0.01766 0.01766 2.85567 R7 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R8 2.91142 0.00333 0.00000 0.01027 0.01008 2.92150 R9 2.09252 -0.00664 0.00000 -0.02006 -0.02006 2.07247 R10 2.10142 -0.00498 0.00000 -0.01528 -0.01528 2.08613 R11 2.83801 0.00595 0.00000 0.01766 0.01766 2.85567 R12 2.10142 -0.00498 0.00000 -0.01528 -0.01528 2.08613 R13 2.09252 -0.00664 0.00000 -0.02006 -0.02006 2.07247 R14 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 A1 2.10498 0.00167 0.00000 0.00536 0.00524 2.11022 A2 2.04184 0.00276 0.00000 0.01955 0.01940 2.06124 A3 2.13636 -0.00443 0.00000 -0.02483 -0.02497 2.11140 A4 2.10498 0.00167 0.00000 0.00536 0.00524 2.11022 A5 2.04184 0.00276 0.00000 0.01955 0.01940 2.06124 A6 2.13636 -0.00443 0.00000 -0.02483 -0.02497 2.11140 A7 2.12765 -0.00196 0.00000 -0.01437 -0.01465 2.11300 A8 2.13636 -0.00353 0.00000 -0.02119 -0.02134 2.11501 A9 2.01874 0.00547 0.00000 0.03446 0.03423 2.05296 A10 1.97855 0.00001 0.00000 -0.00628 -0.00681 1.97174 A11 1.92570 -0.00070 0.00000 -0.00303 -0.00302 1.92268 A12 1.88454 0.00056 0.00000 0.00740 0.00774 1.89229 A13 1.90944 0.00068 0.00000 0.00606 0.00637 1.91580 A14 1.91210 0.00016 0.00000 0.00603 0.00602 1.91812 A15 1.84886 -0.00076 0.00000 -0.01044 -0.01051 1.83835 A16 1.97855 0.00001 0.00000 -0.00628 -0.00681 1.97174 A17 1.91210 0.00016 0.00000 0.00603 0.00602 1.91812 A18 1.90944 0.00068 0.00000 0.00606 0.00637 1.91580 A19 1.88454 0.00056 0.00000 0.00740 0.00775 1.89228 A20 1.92570 -0.00070 0.00000 -0.00303 -0.00302 1.92268 A21 1.84886 -0.00076 0.00000 -0.01044 -0.01051 1.83835 A22 2.12765 -0.00196 0.00000 -0.01437 -0.01465 2.11300 A23 2.13636 -0.00353 0.00000 -0.02119 -0.02135 2.11502 A24 2.01874 0.00547 0.00000 0.03446 0.03423 2.05297 D1 -0.18625 -0.00064 0.00000 -0.02393 -0.02419 -0.21045 D2 2.95270 0.00003 0.00000 0.00575 0.00578 2.95847 D3 2.95269 0.00003 0.00000 0.00575 0.00578 2.95847 D4 -0.19154 0.00070 0.00000 0.03542 0.03574 -0.15580 D5 -0.02724 0.00014 0.00000 0.00084 0.00096 -0.02628 D6 -3.13551 0.00080 0.00000 0.04146 0.04071 -3.09480 D7 3.11715 -0.00058 0.00000 -0.03055 -0.02994 3.08721 D8 0.00888 0.00008 0.00000 0.01007 0.00980 0.01868 D9 -0.02722 0.00014 0.00000 0.00083 0.00095 -0.02627 D10 -3.13549 0.00080 0.00000 0.04145 0.04069 -3.09479 D11 3.11716 -0.00058 0.00000 -0.03056 -0.02995 3.08721 D12 0.00890 0.00008 0.00000 0.01006 0.00979 0.01869 D13 0.40894 0.00058 0.00000 0.03975 0.03969 0.44863 D14 2.55732 0.00094 0.00000 0.04084 0.04082 2.59815 D15 -1.71278 -0.00002 0.00000 0.03094 0.03102 -1.68177 D16 -2.76387 -0.00019 0.00000 0.00076 0.00035 -2.76352 D17 -0.61548 0.00018 0.00000 0.00185 0.00148 -0.61400 D18 1.39760 -0.00079 0.00000 -0.00805 -0.00832 1.38927 D19 -0.57024 -0.00121 0.00000 -0.05994 -0.06022 -0.63045 D20 1.53597 -0.00038 0.00000 -0.05038 -0.05060 1.48537 D21 -2.72756 -0.00081 0.00000 -0.05610 -0.05623 -2.78378 D22 -2.72755 -0.00081 0.00000 -0.05611 -0.05623 -2.78378 D23 -0.62134 0.00002 0.00000 -0.04655 -0.04661 -0.66795 D24 1.39832 -0.00042 0.00000 -0.05227 -0.05224 1.34607 D25 1.53598 -0.00038 0.00000 -0.05038 -0.05060 1.48538 D26 -2.64100 0.00045 0.00000 -0.04082 -0.04098 -2.68198 D27 -0.62134 0.00002 0.00000 -0.04655 -0.04661 -0.66796 D28 0.40896 0.00058 0.00000 0.03973 0.03968 0.44864 D29 -2.76384 -0.00019 0.00000 0.00075 0.00034 -2.76351 D30 -1.71275 -0.00002 0.00000 0.03093 0.03100 -1.68175 D31 1.39763 -0.00079 0.00000 -0.00806 -0.00834 1.38929 D32 2.55735 0.00094 0.00000 0.04082 0.04081 2.59816 D33 -0.61545 0.00018 0.00000 0.00184 0.00147 -0.61398 Item Value Threshold Converged? Maximum Force 0.006640 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.089795 0.001800 NO RMS Displacement 0.024945 0.001200 NO Predicted change in Energy=-1.140331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260986 0.728912 0.098678 2 6 0 1.260972 -0.728936 -0.098679 3 6 0 0.116858 -1.427638 -0.071331 4 6 0 -1.205891 -0.747670 0.196195 5 6 0 -1.205876 0.747693 -0.196198 6 6 0 0.116885 1.427636 0.071334 7 1 0 2.217449 1.226517 0.241385 8 1 0 2.217426 -1.226560 -0.241383 9 1 0 0.115714 -2.511437 -0.173716 10 1 0 -2.012907 -1.269717 -0.331959 11 1 0 -1.442316 0.854608 -1.269202 12 1 0 0.115761 2.511434 0.173731 13 1 0 -2.012887 1.269756 0.331947 14 1 0 -1.442344 -0.854585 1.269196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471146 0.000000 3 C 2.447170 1.340869 0.000000 4 C 2.876680 2.484495 1.511155 0.000000 5 C 2.484494 2.876678 2.548976 1.545989 0.000000 6 C 1.340869 2.447170 2.858835 2.548977 1.511156 7 H 1.087565 2.203246 3.399237 3.952052 3.484237 8 H 2.203246 1.087565 2.117011 3.484237 3.952051 9 H 3.447565 2.120036 1.088625 2.234804 3.516963 10 H 3.859837 3.326432 2.151457 1.096702 2.177079 11 H 3.032282 3.344473 3.012401 2.184166 1.103934 12 H 2.120037 3.447566 3.946687 3.516963 2.234805 13 H 3.326435 3.859839 3.460401 2.177080 1.096702 14 H 3.344483 3.032291 2.134598 1.103934 2.184168 6 7 8 9 10 6 C 0.000000 7 H 2.117011 0.000000 8 H 3.399238 2.500131 0.000000 9 H 3.946687 4.308352 2.464280 0.000000 10 H 3.460400 4.945283 4.231523 2.469401 0.000000 11 H 2.134597 3.976691 4.333749 3.867532 2.390973 12 H 1.088625 2.464281 4.308354 5.034873 4.368530 13 H 2.151458 4.231526 4.945285 4.368530 2.624823 14 H 3.012407 4.333759 3.976698 2.693454 1.749736 11 12 13 14 11 H 0.000000 12 H 2.693460 0.000000 13 H 1.749736 2.469400 0.000000 14 H 3.060197 3.867534 2.390979 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265094 -0.729728 -0.092373 2 6 0 1.265068 0.729772 0.092376 3 6 0 0.120948 1.428202 0.058988 4 6 0 -1.201795 0.745936 -0.202652 5 6 0 -1.201767 -0.745979 0.202653 6 6 0 0.120999 -1.428198 -0.058992 7 1 0 2.221562 -1.228540 -0.230772 8 1 0 2.221518 1.228619 0.230774 9 1 0 0.119796 2.512845 0.152001 10 1 0 -2.008816 1.272522 0.320970 11 1 0 -1.438207 -0.843617 1.276540 12 1 0 0.119884 -2.512841 -0.152016 13 1 0 -2.008774 -1.272594 -0.320961 14 1 0 -1.438247 0.843571 -1.276536 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297211 5.0254510 2.6431649 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 218.1137550354 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001390 0.000000 -0.000004 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418609802 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001304781 -0.002752836 -0.001185169 2 6 0.001304707 0.002752933 0.001185250 3 6 -0.001772076 -0.000967221 -0.000027505 4 6 -0.000694691 0.000868532 0.000490238 5 6 -0.000694468 -0.000868579 -0.000490540 6 6 -0.001772246 0.000967021 0.000027746 7 1 -0.000189817 0.000496428 0.000198118 8 1 -0.000189811 -0.000496449 -0.000198082 9 1 0.000941689 0.000384441 -0.000532553 10 1 -0.000372054 0.000378223 -0.000019306 11 1 0.000782093 -0.000554268 0.000210311 12 1 0.000941706 -0.000384417 0.000532277 13 1 -0.000372049 -0.000378193 0.000019447 14 1 0.000782237 0.000554386 -0.000210232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752933 RMS 0.000954296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064924 RMS 0.000497443 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5813D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01272 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03715 0.03920 0.05403 Eigenvalues --- 0.05906 0.09466 0.09518 0.09754 0.12181 Eigenvalues --- 0.13961 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21213 0.21999 0.28133 0.30910 0.31013 Eigenvalues --- 0.32245 0.32387 0.32886 0.33074 0.35137 Eigenvalues --- 0.35138 0.35177 0.35193 0.37437 0.53757 Eigenvalues --- 0.56293 RFO step: Lambda=-2.36788095D-04 EMin= 5.05639878D-03 Quartic linear search produced a step of 0.10446. Iteration 1 RMS(Cart)= 0.02032616 RMS(Int)= 0.00023633 Iteration 2 RMS(Cart)= 0.00026379 RMS(Int)= 0.00007396 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78006 -0.00206 0.00127 -0.00562 -0.00429 2.77578 R2 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R4 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00007 0.00026 0.00033 2.05553 R6 2.85567 0.00043 0.00184 0.00084 0.00266 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92150 -0.00142 0.00105 -0.00662 -0.00565 2.91585 R9 2.07247 0.00010 -0.00210 0.00061 -0.00148 2.07099 R10 2.08613 -0.00043 -0.00160 -0.00124 -0.00284 2.08330 R11 2.85567 0.00043 0.00184 0.00084 0.00266 2.85833 R12 2.08613 -0.00043 -0.00160 -0.00124 -0.00284 2.08330 R13 2.07247 0.00010 -0.00210 0.00061 -0.00148 2.07099 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A2 2.06124 0.00059 0.00203 0.00427 0.00630 2.06754 A3 2.11140 -0.00052 -0.00261 -0.00275 -0.00536 2.10604 A4 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A5 2.06124 0.00059 0.00203 0.00427 0.00630 2.06754 A6 2.11140 -0.00052 -0.00261 -0.00275 -0.00536 2.10604 A7 2.11300 0.00010 -0.00153 -0.00219 -0.00387 2.10912 A8 2.11501 -0.00108 -0.00223 -0.00564 -0.00783 2.10719 A9 2.05296 0.00099 0.00358 0.00780 0.01141 2.06437 A10 1.97174 -0.00007 -0.00071 -0.00594 -0.00695 1.96479 A11 1.92268 0.00034 -0.00032 0.00658 0.00634 1.92902 A12 1.89229 0.00000 0.00081 -0.00159 -0.00071 1.89158 A13 1.91580 -0.00041 0.00066 -0.00193 -0.00114 1.91466 A14 1.91812 -0.00011 0.00063 -0.00209 -0.00144 1.91668 A15 1.83835 0.00028 -0.00110 0.00580 0.00466 1.84302 A16 1.97174 -0.00007 -0.00071 -0.00594 -0.00695 1.96479 A17 1.91812 -0.00011 0.00063 -0.00209 -0.00144 1.91668 A18 1.91580 -0.00041 0.00066 -0.00194 -0.00114 1.91466 A19 1.89228 0.00000 0.00081 -0.00159 -0.00070 1.89158 A20 1.92268 0.00034 -0.00032 0.00658 0.00634 1.92902 A21 1.83835 0.00028 -0.00110 0.00580 0.00466 1.84302 A22 2.11300 0.00010 -0.00153 -0.00219 -0.00387 2.10912 A23 2.11502 -0.00108 -0.00223 -0.00564 -0.00783 2.10719 A24 2.05297 0.00099 0.00358 0.00780 0.01141 2.06437 D1 -0.21045 0.00021 -0.00253 0.00023 -0.00230 -0.21274 D2 2.95847 0.00002 0.00060 -0.00884 -0.00824 2.95023 D3 2.95847 0.00002 0.00060 -0.00884 -0.00824 2.95023 D4 -0.15580 -0.00017 0.00373 -0.01791 -0.01418 -0.16998 D5 -0.02628 -0.00010 0.00010 -0.00963 -0.00950 -0.03578 D6 -3.09480 -0.00021 0.00425 -0.00945 -0.00530 -3.10010 D7 3.08721 0.00011 -0.00313 -0.00019 -0.00325 3.08396 D8 0.01868 0.00000 0.00102 0.00000 0.00095 0.01963 D9 -0.02627 -0.00010 0.00010 -0.00963 -0.00951 -0.03578 D10 -3.09479 -0.00021 0.00425 -0.00945 -0.00531 -3.10010 D11 3.08721 0.00011 -0.00313 -0.00019 -0.00325 3.08396 D12 0.01869 0.00000 0.00102 -0.00001 0.00095 0.01964 D13 0.44863 0.00023 0.00415 0.02730 0.03142 0.48005 D14 2.59815 -0.00010 0.00426 0.02544 0.02967 2.62782 D15 -1.68177 0.00042 0.00324 0.03500 0.03827 -1.64350 D16 -2.76352 0.00026 0.00004 0.02660 0.02656 -2.73696 D17 -0.61400 -0.00008 0.00015 0.02474 0.02481 -0.58919 D18 1.38927 0.00044 -0.00087 0.03430 0.03341 1.42268 D19 -0.63045 -0.00007 -0.00629 -0.03363 -0.03993 -0.67038 D20 1.48537 -0.00019 -0.00529 -0.04121 -0.04652 1.43885 D21 -2.78378 -0.00015 -0.00587 -0.03651 -0.04237 -2.82615 D22 -2.78378 -0.00015 -0.00587 -0.03651 -0.04237 -2.82615 D23 -0.66795 -0.00027 -0.00487 -0.04409 -0.04897 -0.71693 D24 1.34607 -0.00023 -0.00546 -0.03938 -0.04482 1.30126 D25 1.48538 -0.00019 -0.00529 -0.04121 -0.04653 1.43885 D26 -2.68198 -0.00031 -0.00428 -0.04879 -0.05313 -2.73511 D27 -0.66796 -0.00027 -0.00487 -0.04409 -0.04897 -0.71693 D28 0.44864 0.00023 0.00414 0.02729 0.03142 0.48005 D29 -2.76351 0.00026 0.00004 0.02659 0.02655 -2.73695 D30 -1.68175 0.00042 0.00324 0.03500 0.03826 -1.64349 D31 1.38929 0.00044 -0.00087 0.03429 0.03340 1.42269 D32 2.59816 -0.00010 0.00426 0.02543 0.02966 2.62782 D33 -0.61398 -0.00008 0.00015 0.02473 0.02480 -0.58919 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066837 0.001800 NO RMS Displacement 0.020370 0.001200 NO Predicted change in Energy=-1.314226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257955 0.727013 0.104098 2 6 0 1.257942 -0.727037 -0.104096 3 6 0 0.112435 -1.425792 -0.080589 4 6 0 -1.206507 -0.743315 0.206584 5 6 0 -1.206492 0.743338 -0.206588 6 6 0 0.112462 1.425790 0.080591 7 1 0 2.210785 1.228643 0.257929 8 1 0 2.210762 -1.228686 -0.257924 9 1 0 0.118537 -2.507790 -0.196752 10 1 0 -2.027486 -1.266617 -0.296591 11 1 0 -1.415829 0.831445 -1.285371 12 1 0 0.118584 2.507787 0.196757 13 1 0 -2.027464 1.266656 0.296581 14 1 0 -1.415853 -0.831421 1.285366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468878 0.000000 3 C 2.445587 1.342013 0.000000 4 C 2.871575 2.484008 1.512564 0.000000 5 C 2.484007 2.871574 2.541765 1.543000 0.000000 6 C 1.342013 2.445587 2.856134 2.541765 1.512565 7 H 1.087742 2.205370 3.400544 3.945775 3.482683 8 H 2.205370 1.087742 2.115012 3.482683 3.945774 9 H 3.442780 2.116108 1.088233 2.243166 3.510788 10 H 3.863837 3.335002 2.156677 1.095918 2.173028 11 H 3.015071 3.312601 2.980304 2.179361 1.102433 12 H 2.116108 3.442780 3.943350 3.510788 2.243167 13 H 3.335003 3.863838 3.459870 2.173029 1.095918 14 H 3.312606 3.015075 2.134191 1.102433 2.179363 6 7 8 9 10 6 C 0.000000 7 H 2.115013 0.000000 8 H 3.400544 2.510890 0.000000 9 H 3.943350 4.306410 2.453010 0.000000 10 H 3.459870 4.949420 4.238595 2.481108 0.000000 11 H 2.134191 3.961297 4.295573 3.832736 2.398682 12 H 1.088233 2.453010 4.306411 5.030991 4.369799 13 H 2.156678 4.238596 4.949421 4.369799 2.601793 14 H 2.980307 4.295578 3.961300 2.713161 1.751022 11 12 13 14 11 H 0.000000 12 H 2.713163 0.000000 13 H 1.751022 2.481108 0.000000 14 H 3.061668 3.832737 2.398685 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263893 -0.728281 -0.094803 2 6 0 1.263877 0.728309 0.094804 3 6 0 0.118369 1.426705 0.062374 4 6 0 -1.200572 0.740614 -0.216062 5 6 0 -1.200555 -0.740641 0.216063 6 6 0 0.118400 -1.426703 -0.062375 7 1 0 2.216724 -1.231833 -0.242214 8 1 0 2.216696 1.231883 0.242215 9 1 0 0.124469 2.510099 0.164709 10 1 0 -2.021553 1.270298 0.280388 11 1 0 -1.409893 -0.814964 1.295882 12 1 0 0.124525 -2.510096 -0.164714 13 1 0 -2.021525 -1.270344 -0.280384 14 1 0 -1.409916 0.814935 -1.295881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415961 5.0269688 2.6531327 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 218.2662649519 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001349 0.000000 0.000003 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418799395 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602578 -0.001282881 -0.000246149 2 6 0.000602567 0.001282857 0.000246204 3 6 -0.000973999 -0.000336796 0.000302499 4 6 0.000488115 0.000205091 -0.000562534 5 6 0.000488136 -0.000205089 0.000562567 6 6 -0.000974029 0.000336694 -0.000302509 7 1 -0.000011280 -0.000044538 0.000118881 8 1 -0.000011286 0.000044561 -0.000118869 9 1 0.000002199 0.000164133 -0.000297932 10 1 -0.000446475 -0.000176952 -0.000158268 11 1 0.000338864 -0.000337718 -0.000640973 12 1 0.000002178 -0.000164113 0.000297858 13 1 -0.000446469 0.000176929 0.000158304 14 1 0.000338901 0.000337822 0.000640921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282881 RMS 0.000480437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030276 RMS 0.000246717 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3794D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 25442875 trying DSYEV. Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05911 0.09307 0.09441 0.09774 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16155 0.20718 Eigenvalues --- 0.21134 0.21999 0.28050 0.31000 0.31664 Eigenvalues --- 0.32387 0.32868 0.32886 0.34531 0.35138 Eigenvalues --- 0.35145 0.35177 0.35212 0.37797 0.53722 Eigenvalues --- 0.55684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53901380D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85749 -0.85749 Iteration 1 RMS(Cart)= 0.03186801 RMS(Int)= 0.00055831 Iteration 2 RMS(Cart)= 0.00063068 RMS(Int)= 0.00017910 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00367 -0.00066 -0.00417 2.77160 R2 2.53604 0.00066 0.00185 0.00105 0.00299 2.53903 R3 2.05553 -0.00001 0.00029 -0.00017 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00105 0.00299 2.53903 R5 2.05553 -0.00001 0.00029 -0.00017 0.00011 2.05565 R6 2.85833 -0.00039 0.00228 -0.00237 -0.00015 2.85818 R7 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R8 2.91585 -0.00050 -0.00484 -0.00038 -0.00540 2.91045 R9 2.07099 0.00049 -0.00127 0.00149 0.00022 2.07121 R10 2.08330 0.00054 -0.00243 0.00293 0.00050 2.08380 R11 2.85833 -0.00039 0.00228 -0.00237 -0.00015 2.85818 R12 2.08330 0.00054 -0.00243 0.00293 0.00050 2.08380 R13 2.07099 0.00049 -0.00127 0.00149 0.00022 2.07121 R14 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 A1 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A2 2.06754 0.00000 0.00540 -0.00070 0.00479 2.07233 A3 2.10604 0.00005 -0.00460 0.00158 -0.00293 2.10311 A4 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A5 2.06754 0.00000 0.00540 -0.00070 0.00479 2.07233 A6 2.10604 0.00005 -0.00460 0.00158 -0.00293 2.10311 A7 2.10912 -0.00003 -0.00332 -0.00351 -0.00723 2.10190 A8 2.10719 -0.00004 -0.00671 0.00359 -0.00292 2.10427 A9 2.06437 0.00007 0.00978 0.00012 0.01010 2.07447 A10 1.96479 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A11 1.92902 0.00000 0.00543 0.00084 0.00650 1.93552 A12 1.89158 0.00003 -0.00060 -0.00024 -0.00070 1.89088 A13 1.91466 -0.00007 -0.00098 0.00306 0.00238 1.91704 A14 1.91668 -0.00017 -0.00123 -0.00166 -0.00281 1.91388 A15 1.84302 0.00017 0.00400 0.00232 0.00621 1.84923 A16 1.96479 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A17 1.91668 -0.00017 -0.00123 -0.00166 -0.00280 1.91388 A18 1.91466 -0.00007 -0.00098 0.00306 0.00238 1.91704 A19 1.89158 0.00003 -0.00060 -0.00024 -0.00070 1.89088 A20 1.92902 0.00000 0.00543 0.00084 0.00650 1.93552 A21 1.84302 0.00017 0.00400 0.00232 0.00621 1.84923 A22 2.10912 -0.00003 -0.00332 -0.00351 -0.00723 2.10190 A23 2.10719 -0.00004 -0.00671 0.00359 -0.00292 2.10427 A24 2.06437 0.00007 0.00978 0.00012 0.01010 2.07447 D1 -0.21274 -0.00007 -0.00197 -0.02006 -0.02195 -0.23469 D2 2.95023 -0.00008 -0.00707 -0.01343 -0.02047 2.92977 D3 2.95023 -0.00008 -0.00706 -0.01343 -0.02046 2.92977 D4 -0.16998 -0.00009 -0.01216 -0.00680 -0.01898 -0.18896 D5 -0.03578 0.00006 -0.00815 0.00724 -0.00090 -0.03668 D6 -3.10010 -0.00002 -0.00454 0.00399 -0.00062 -3.10073 D7 3.08396 0.00007 -0.00278 0.00043 -0.00232 3.08164 D8 0.01963 -0.00002 0.00082 -0.00282 -0.00204 0.01759 D9 -0.03578 0.00006 -0.00815 0.00723 -0.00090 -0.03668 D10 -3.10010 -0.00002 -0.00455 0.00399 -0.00063 -3.10073 D11 3.08396 0.00007 -0.00279 0.00042 -0.00232 3.08164 D12 0.01964 -0.00002 0.00081 -0.00282 -0.00205 0.01759 D13 0.48005 0.00007 0.02694 0.01541 0.04226 0.52231 D14 2.62782 0.00000 0.02544 0.01715 0.04245 2.67027 D15 -1.64350 0.00023 0.03282 0.02025 0.05308 -1.59041 D16 -2.73696 0.00014 0.02278 0.01873 0.04144 -2.69552 D17 -0.58919 0.00008 0.02127 0.02047 0.04164 -0.54756 D18 1.42268 0.00031 0.02865 0.02357 0.05227 1.47495 D19 -0.67038 -0.00012 -0.03424 -0.02667 -0.06087 -0.73125 D20 1.43885 -0.00017 -0.03989 -0.03080 -0.07073 1.36812 D21 -2.82615 -0.00010 -0.03633 -0.02720 -0.06347 -2.88962 D22 -2.82615 -0.00010 -0.03633 -0.02720 -0.06347 -2.88962 D23 -0.71693 -0.00014 -0.04199 -0.03132 -0.07333 -0.79026 D24 1.30126 -0.00007 -0.03843 -0.02772 -0.06607 1.23519 D25 1.43885 -0.00017 -0.03990 -0.03080 -0.07073 1.36812 D26 -2.73511 -0.00021 -0.04556 -0.03492 -0.08059 -2.81570 D27 -0.71693 -0.00014 -0.04199 -0.03132 -0.07333 -0.79026 D28 0.48005 0.00007 0.02694 0.01541 0.04225 0.52230 D29 -2.73695 0.00014 0.02277 0.01873 0.04143 -2.69552 D30 -1.64349 0.00023 0.03281 0.02025 0.05307 -1.59042 D31 1.42269 0.00030 0.02864 0.02357 0.05226 1.47495 D32 2.62782 0.00000 0.02543 0.01715 0.04244 2.67026 D33 -0.58919 0.00008 0.02126 0.02047 0.04163 -0.54756 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105341 0.001800 NO RMS Displacement 0.031991 0.001200 NO Predicted change in Energy=-9.206645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252209 0.723912 0.117108 2 6 0 1.252196 -0.723937 -0.117102 3 6 0 0.105461 -1.423710 -0.093362 4 6 0 -1.204544 -0.737085 0.222929 5 6 0 -1.204530 0.737107 -0.222934 6 6 0 0.105488 1.423707 0.093361 7 1 0 2.201793 1.225805 0.289453 8 1 0 2.201771 -1.225848 -0.289443 9 1 0 0.113044 -2.503007 -0.229830 10 1 0 -2.045087 -1.265945 -0.240847 11 1 0 -1.372990 0.795522 -1.311121 12 1 0 0.113091 2.503004 0.229826 13 1 0 -2.045063 1.265983 0.240841 14 1 0 -1.373008 -0.795496 1.311116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466670 0.000000 3 C 2.443687 1.343594 0.000000 4 C 2.860305 2.480195 1.512484 0.000000 5 C 2.480195 2.860306 2.530216 1.540142 0.000000 6 C 1.343594 2.443687 2.853532 2.530216 1.512484 7 H 1.087800 2.206472 3.400160 3.931984 3.479138 8 H 2.206472 1.087801 2.114737 3.479138 3.931984 9 H 3.439632 2.115529 1.087917 2.249336 3.497769 10 H 3.867793 3.343824 2.161365 1.096035 2.172343 11 H 2.989420 3.259759 2.931508 2.174987 1.102698 12 H 2.115529 3.439632 3.939999 3.497770 2.249335 13 H 3.343823 3.867792 3.459897 2.172343 1.096035 14 H 3.259757 2.989418 2.133795 1.102698 2.174987 6 7 8 9 10 6 C 0.000000 7 H 2.114737 0.000000 8 H 3.400159 2.519072 0.000000 9 H 3.939999 4.305411 2.448973 0.000000 10 H 3.459898 4.952376 4.247325 2.487564 0.000000 11 H 2.133795 3.940311 4.231864 3.775948 2.418025 12 H 1.087917 2.448973 4.305411 5.027070 4.368552 13 H 2.161364 4.247325 4.952375 4.368551 2.577339 14 H 2.931508 4.231862 3.940309 2.738331 1.755449 11 12 13 14 11 H 0.000000 12 H 2.738330 0.000000 13 H 1.755449 2.487564 0.000000 14 H 3.067159 3.775948 2.418025 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260582 -0.726074 -0.102951 2 6 0 1.260584 0.726071 0.102950 3 6 0 0.113858 1.425259 0.065551 4 6 0 -1.196155 0.732605 -0.237279 5 6 0 -1.196157 -0.732602 0.237278 6 6 0 0.113854 -1.425260 -0.065550 7 1 0 2.210162 -1.231247 -0.265463 8 1 0 2.210165 1.231241 0.265462 9 1 0 0.121452 2.507015 0.180923 10 1 0 -2.036693 1.270427 0.216083 11 1 0 -1.364620 -0.769761 1.326398 12 1 0 0.121446 -2.507016 -0.180919 13 1 0 -2.036695 -1.270421 -0.216085 14 1 0 -1.364615 0.769764 -1.326399 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0530337 5.0397313 2.6714200 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 218.5275923225 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002185 0.000000 0.000006 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418898464 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205067 0.000505481 -0.000099641 2 6 -0.000205018 -0.000505530 0.000099634 3 6 0.000406909 0.000266002 0.000299355 4 6 0.000391313 -0.000140284 -0.000842792 5 6 0.000391195 0.000140316 0.000842888 6 6 0.000407001 -0.000266002 -0.000299362 7 1 0.000148211 -0.000378987 0.000096175 8 1 0.000148209 0.000379023 -0.000096209 9 1 -0.000466913 0.000026812 -0.000108712 10 1 -0.000148586 -0.000224654 -0.000066765 11 1 -0.000125868 -0.000197495 -0.000517167 12 1 -0.000466930 -0.000026814 0.000108778 13 1 -0.000148564 0.000224626 0.000066718 14 1 -0.000125892 0.000197506 0.000517100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842888 RMS 0.000332475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518458 RMS 0.000190434 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.91D-05 DEPred=-9.21D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0471D-01 8.0012D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05993 0.09112 0.09332 0.09743 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17847 0.20517 Eigenvalues --- 0.21005 0.21999 0.27903 0.30977 0.31598 Eigenvalues --- 0.32387 0.32886 0.32920 0.35088 0.35138 Eigenvalues --- 0.35177 0.35182 0.35457 0.37341 0.53662 Eigenvalues --- 0.55671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.64938668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19778 -0.49221 0.29443 Iteration 1 RMS(Cart)= 0.00256966 RMS(Int)= 0.00004232 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77160 0.00008 0.00044 -0.00011 0.00028 2.77189 R2 2.53903 -0.00007 -0.00005 -0.00015 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53903 -0.00007 -0.00005 -0.00015 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85818 -0.00025 -0.00081 0.00045 -0.00035 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91045 -0.00014 0.00060 -0.00129 -0.00065 2.90979 R9 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 R10 2.08380 0.00052 0.00093 0.00042 0.00136 2.08515 R11 2.85818 -0.00025 -0.00081 0.00045 -0.00035 2.85784 R12 2.08380 0.00052 0.00093 0.00042 0.00136 2.08515 R13 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A2 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A4 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A5 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A6 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A7 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A8 2.10427 0.00045 0.00173 0.00102 0.00269 2.10697 A9 2.07447 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 A10 1.95410 0.00005 -0.00007 -0.00013 -0.00003 1.95407 A11 1.93552 -0.00006 -0.00058 0.00046 -0.00018 1.93534 A12 1.89088 0.00009 0.00007 0.00110 0.00114 1.89202 A13 1.91704 0.00008 0.00081 0.00044 0.00118 1.91822 A14 1.91388 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A15 1.84923 0.00002 -0.00014 0.00017 0.00005 1.84928 A16 1.95410 0.00005 -0.00007 -0.00013 -0.00003 1.95407 A17 1.91388 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A18 1.91704 0.00008 0.00081 0.00044 0.00118 1.91822 A19 1.89088 0.00009 0.00007 0.00110 0.00114 1.89202 A20 1.93552 -0.00006 -0.00058 0.00046 -0.00018 1.93534 A21 1.84923 0.00002 -0.00014 0.00017 0.00005 1.84928 A22 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A23 2.10427 0.00045 0.00173 0.00102 0.00269 2.10697 A24 2.07447 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 D1 -0.23469 -0.00002 -0.00366 0.00206 -0.00163 -0.23632 D2 2.92977 -0.00006 -0.00162 -0.00336 -0.00499 2.92478 D3 2.92977 -0.00006 -0.00162 -0.00336 -0.00499 2.92478 D4 -0.18896 -0.00010 0.00042 -0.00879 -0.00835 -0.19731 D5 -0.03668 0.00003 0.00262 -0.00148 0.00113 -0.03555 D6 -3.10073 -0.00001 0.00144 -0.00609 -0.00465 -3.10538 D7 3.08164 0.00006 0.00050 0.00400 0.00449 3.08614 D8 0.01759 0.00002 -0.00069 -0.00061 -0.00129 0.01630 D9 -0.03668 0.00003 0.00262 -0.00148 0.00113 -0.03555 D10 -3.10073 -0.00001 0.00144 -0.00609 -0.00465 -3.10538 D11 3.08164 0.00006 0.00050 0.00400 0.00450 3.08614 D12 0.01759 0.00002 -0.00068 -0.00061 -0.00129 0.01630 D13 0.52231 -0.00006 -0.00089 0.00072 -0.00016 0.52215 D14 2.67027 0.00004 -0.00034 0.00153 0.00122 2.67149 D15 -1.59041 0.00009 -0.00077 0.00262 0.00185 -1.58857 D16 -2.69552 0.00003 0.00038 0.00535 0.00573 -2.68978 D17 -0.54756 0.00012 0.00093 0.00615 0.00711 -0.54045 D18 1.47495 0.00017 0.00050 0.00725 0.00774 1.48269 D19 -0.73125 0.00003 -0.00028 -0.00002 -0.00032 -0.73157 D20 1.36812 0.00005 -0.00029 -0.00011 -0.00040 1.36772 D21 -2.88962 0.00002 -0.00008 -0.00083 -0.00093 -2.89055 D22 -2.88962 0.00002 -0.00008 -0.00083 -0.00093 -2.89055 D23 -0.79026 0.00004 -0.00009 -0.00092 -0.00100 -0.79126 D24 1.23519 0.00001 0.00013 -0.00164 -0.00153 1.23366 D25 1.36812 0.00005 -0.00029 -0.00011 -0.00040 1.36772 D26 -2.81570 0.00007 -0.00030 -0.00020 -0.00047 -2.81617 D27 -0.79026 0.00004 -0.00009 -0.00092 -0.00100 -0.79126 D28 0.52230 -0.00006 -0.00089 0.00072 -0.00016 0.52215 D29 -2.69552 0.00003 0.00038 0.00535 0.00573 -2.68979 D30 -1.59042 0.00009 -0.00077 0.00263 0.00185 -1.58857 D31 1.47495 0.00017 0.00050 0.00725 0.00774 1.48268 D32 2.67026 0.00004 -0.00034 0.00153 0.00122 2.67148 D33 -0.54756 0.00012 0.00093 0.00615 0.00711 -0.54045 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007304 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-7.150512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252547 0.724002 0.117018 2 6 0 1.252533 -0.724027 -0.117013 3 6 0 0.105820 -1.423579 -0.092181 4 6 0 -1.203960 -0.736698 0.223610 5 6 0 -1.203946 0.736720 -0.223615 6 6 0 0.105847 1.423577 0.092181 7 1 0 2.202883 1.223136 0.292972 8 1 0 2.202861 -1.223178 -0.292963 9 1 0 0.109795 -2.502385 -0.232478 10 1 0 -2.044791 -1.267042 -0.238531 11 1 0 -1.372406 0.791657 -1.312711 12 1 0 0.109842 2.502383 0.232477 13 1 0 -2.044768 1.267080 0.238525 14 1 0 -1.372426 -0.791631 1.312706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466820 0.000000 3 C 2.443533 1.343481 0.000000 4 C 2.859971 2.480030 1.512301 0.000000 5 C 2.480030 2.859971 2.529754 1.539797 0.000000 6 C 1.343481 2.443533 2.853119 2.529754 1.512301 7 H 1.087765 2.205151 3.398693 3.930946 3.479934 8 H 2.205151 1.087765 2.116141 3.479934 3.930947 9 H 3.440582 2.117012 1.087898 2.247581 3.495397 10 H 3.868218 3.343947 2.161262 1.096283 2.173087 11 H 2.989830 3.258420 2.929526 2.173598 1.103416 12 H 2.117012 3.440582 3.939365 3.495397 2.247581 13 H 3.343947 3.868218 3.460353 2.173087 1.096283 14 H 3.258419 2.989829 2.135012 1.103416 2.173597 6 7 8 9 10 6 C 0.000000 7 H 2.116141 0.000000 8 H 3.398693 2.515506 0.000000 9 H 3.939365 4.305417 2.453763 0.000000 10 H 3.460353 4.952395 4.248227 2.483617 0.000000 11 H 2.135012 3.942979 4.228709 3.770217 2.417479 12 H 1.087898 2.453763 4.305417 5.026319 4.367248 13 H 2.161262 4.248227 4.952395 4.367248 2.578634 14 H 2.929525 4.228708 3.942978 2.740667 1.756254 11 12 13 14 11 H 0.000000 12 H 2.740666 0.000000 13 H 1.756254 2.483617 0.000000 14 H 3.065879 3.770217 2.417478 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260629 -0.726158 -0.102896 2 6 0 1.260631 0.726154 0.102896 3 6 0 0.113926 1.425103 0.064445 4 6 0 -1.195862 0.732218 -0.237914 5 6 0 -1.195864 -0.732214 0.237914 6 6 0 0.113922 -1.425103 -0.064445 7 1 0 2.210960 -1.228632 -0.269096 8 1 0 2.210963 1.228626 0.269096 9 1 0 0.117912 2.506436 0.183712 10 1 0 -2.036688 1.271468 0.213812 11 1 0 -1.364328 -0.765933 1.327873 12 1 0 0.117905 -2.506436 -0.183710 13 1 0 -2.036691 -1.271462 -0.213813 14 1 0 -1.364324 0.765936 -1.327873 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546179 5.0394660 2.6722227 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 218.5394698817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910101 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163282 0.000292418 0.000132331 2 6 -0.000163268 -0.000292445 -0.000132340 3 6 0.000190721 0.000105081 0.000033763 4 6 0.000101648 0.000001198 -0.000036521 5 6 0.000101608 -0.000001194 0.000036572 6 6 0.000190744 -0.000105038 -0.000033824 7 1 0.000051920 -0.000110909 0.000010373 8 1 0.000051918 0.000110913 -0.000010370 9 1 -0.000148816 0.000002697 0.000011531 10 1 -0.000017132 -0.000076855 -0.000017990 11 1 -0.000015043 0.000014144 -0.000131767 12 1 -0.000148819 -0.000002700 -0.000011491 13 1 -0.000017131 0.000076844 0.000017974 14 1 -0.000015068 -0.000014154 0.000131759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292445 RMS 0.000109460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151469 RMS 0.000064098 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.16D-05 DEPred=-7.15D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3456D+00 7.2573D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01633 0.01979 Eigenvalues --- 0.02214 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06008 0.09204 0.09330 0.09687 0.12029 Eigenvalues --- 0.12758 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20954 0.21999 0.28086 0.30977 0.31631 Eigenvalues --- 0.32387 0.32423 0.32886 0.33344 0.35138 Eigenvalues --- 0.35139 0.35177 0.35214 0.37288 0.53661 Eigenvalues --- 0.56019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.22904642D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13537 0.01898 -0.33261 0.17825 Iteration 1 RMS(Cart)= 0.00225117 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00016 0.00036 0.00050 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R8 2.90979 0.00005 0.00009 -0.00020 -0.00009 2.90971 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R11 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R12 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R13 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00026 -0.00096 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00069 -0.00026 -0.00096 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A8 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A10 1.95407 -0.00001 -0.00042 -0.00037 -0.00070 1.95337 A11 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A12 1.89202 0.00001 0.00017 0.00029 0.00045 1.89246 A13 1.91822 0.00003 0.00073 -0.00018 0.00052 1.91875 A14 1.91167 0.00001 -0.00048 0.00052 0.00003 1.91171 A15 1.84928 -0.00001 0.00013 -0.00001 0.00014 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00037 -0.00070 1.95337 A17 1.91167 0.00001 -0.00048 0.00052 0.00003 1.91171 A18 1.91822 0.00003 0.00073 -0.00018 0.00052 1.91875 A19 1.89202 0.00001 0.00017 0.00029 0.00045 1.89246 A20 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A21 1.84928 -0.00001 0.00013 -0.00001 0.00014 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 D1 -0.23632 -0.00007 -0.00320 -0.00063 -0.00385 -0.24017 D2 2.92478 -0.00004 -0.00237 -0.00085 -0.00322 2.92155 D3 2.92478 -0.00004 -0.00237 -0.00085 -0.00322 2.92155 D4 -0.19731 -0.00001 -0.00153 -0.00107 -0.00260 -0.19991 D5 -0.03555 0.00003 0.00171 0.00005 0.00176 -0.03379 D6 -3.10538 0.00003 0.00022 0.00000 0.00022 -3.10516 D7 3.08614 0.00000 0.00083 0.00027 0.00109 3.08723 D8 0.01630 0.00000 -0.00066 0.00021 -0.00045 0.01586 D9 -0.03555 0.00003 0.00171 0.00005 0.00176 -0.03379 D10 -3.10538 0.00003 0.00022 0.00000 0.00022 -3.10516 D11 3.08614 0.00000 0.00083 0.00027 0.00109 3.08723 D12 0.01630 0.00000 -0.00066 0.00021 -0.00044 0.01586 D13 0.52215 0.00001 0.00090 0.00101 0.00191 0.52406 D14 2.67149 0.00002 0.00143 0.00036 0.00180 2.67329 D15 -1.58857 -0.00001 0.00162 0.00040 0.00201 -1.58656 D16 -2.68978 0.00002 0.00244 0.00108 0.00352 -2.68627 D17 -0.54045 0.00003 0.00297 0.00043 0.00341 -0.53704 D18 1.48269 0.00000 0.00316 0.00046 0.00361 1.48630 D19 -0.73157 -0.00005 -0.00232 -0.00139 -0.00373 -0.73530 D20 1.36772 -0.00003 -0.00268 -0.00092 -0.00359 1.36413 D21 -2.89055 -0.00001 -0.00237 -0.00073 -0.00311 -2.89366 D22 -2.89055 -0.00001 -0.00237 -0.00073 -0.00311 -2.89366 D23 -0.79126 0.00001 -0.00273 -0.00025 -0.00298 -0.79423 D24 1.23366 0.00003 -0.00242 -0.00007 -0.00249 1.23116 D25 1.36772 -0.00003 -0.00268 -0.00092 -0.00359 1.36413 D26 -2.81617 -0.00001 -0.00303 -0.00044 -0.00346 -2.81963 D27 -0.79126 0.00001 -0.00273 -0.00025 -0.00298 -0.79423 D28 0.52215 0.00001 0.00090 0.00101 0.00191 0.52406 D29 -2.68979 0.00002 0.00244 0.00108 0.00352 -2.68627 D30 -1.58857 -0.00001 0.00162 0.00040 0.00201 -1.58656 D31 1.48268 0.00000 0.00316 0.00046 0.00362 1.48630 D32 2.67148 0.00002 0.00143 0.00036 0.00181 2.67329 D33 -0.54045 0.00003 0.00297 0.00043 0.00341 -0.53704 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006499 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-1.713649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252196 0.723927 0.118302 2 6 0 1.252182 -0.723952 -0.118297 3 6 0 0.105627 -1.423481 -0.092427 4 6 0 -1.203477 -0.736284 0.224891 5 6 0 -1.203462 0.736306 -0.224895 6 6 0 0.105654 1.423478 0.092427 7 1 0 2.202898 1.221642 0.296245 8 1 0 2.202876 -1.221685 -0.296237 9 1 0 0.107791 -2.502079 -0.234214 10 1 0 -2.044961 -1.267655 -0.235092 11 1 0 -1.370188 0.789305 -1.314643 12 1 0 0.107838 2.502076 0.234214 13 1 0 -2.044937 1.267693 0.235085 14 1 0 -1.370207 -0.789279 1.314638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859004 2.479555 1.512178 0.000000 5 C 2.479555 2.859004 2.529020 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529020 1.512178 7 H 1.087759 2.204777 3.397983 3.929626 3.480004 8 H 2.204777 1.087759 2.116770 3.480004 3.929626 9 H 3.441082 2.117736 1.087880 2.246827 3.493796 10 H 3.868142 3.343712 2.160940 1.096373 2.173496 11 H 2.989063 3.255459 2.927159 2.173793 1.103701 12 H 2.117736 3.441082 3.939124 3.493796 2.246827 13 H 3.343711 3.868142 3.460435 2.173495 1.096373 14 H 3.255458 2.989063 2.135446 1.103701 2.173793 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514137 0.000000 9 H 3.939124 4.305457 2.456143 0.000000 10 H 3.460435 4.952093 4.248526 2.481561 0.000000 11 H 2.135446 3.943199 4.224691 3.766292 2.419056 12 H 1.087880 2.456143 4.305457 5.026032 4.366424 13 H 2.160940 4.248525 4.952093 4.366424 2.578576 14 H 2.927159 4.224690 3.943199 2.741734 1.756644 11 12 13 14 11 H 0.000000 12 H 2.741733 0.000000 13 H 1.756644 2.481561 0.000000 14 H 3.066764 3.766292 2.419055 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260292 -0.726140 -0.103956 2 6 0 1.260294 0.726136 0.103956 3 6 0 0.113746 1.425029 0.064251 4 6 0 -1.195365 0.731704 -0.239414 5 6 0 -1.195367 -0.731701 0.239414 6 6 0 0.113742 -1.425029 -0.064251 7 1 0 2.210989 -1.227288 -0.272017 8 1 0 2.210993 1.227281 0.272017 9 1 0 0.115922 2.506221 0.184674 10 1 0 -2.036843 1.272079 0.209966 11 1 0 -1.362095 -0.763130 1.329996 12 1 0 0.115915 -2.506221 -0.184673 13 1 0 -2.036847 -1.272073 -0.209967 14 1 0 -1.362092 0.763134 -1.329996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548312 5.0408621 2.6736310 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 218.5575197188 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030020 0.000091943 0.000009885 2 6 -0.000030014 -0.000091944 -0.000009887 3 6 0.000053454 -0.000003485 -0.000023710 4 6 -0.000044870 0.000043578 0.000053708 5 6 -0.000044869 -0.000043579 -0.000053709 6 6 0.000053452 0.000003505 0.000023709 7 1 0.000004095 -0.000007381 0.000001994 8 1 0.000004093 0.000007379 -0.000001997 9 1 0.000000067 -0.000007497 0.000005733 10 1 0.000006988 -0.000006405 0.000005881 11 1 0.000010283 -0.000001095 0.000034046 12 1 0.000000069 0.000007493 -0.000005724 13 1 0.000006992 0.000006409 -0.000005884 14 1 0.000010281 0.000001079 -0.000034044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091944 RMS 0.000031800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070635 RMS 0.000014001 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.71D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3456D+00 4.8123D-02 Trust test= 9.96D-01 RLast= 1.60D-02 DXMaxT set to 8.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01974 Eigenvalues --- 0.02229 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.06000 0.09006 0.09324 0.09589 0.12025 Eigenvalues --- 0.12279 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20941 0.21999 0.28070 0.30974 0.31661 Eigenvalues --- 0.32387 0.32886 0.32984 0.33244 0.35138 Eigenvalues --- 0.35138 0.35177 0.35215 0.38125 0.53657 Eigenvalues --- 0.55696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66295131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25432 -0.28601 0.01627 0.05110 -0.03569 Iteration 1 RMS(Cart)= 0.00076843 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A20 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D2 2.92155 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D3 2.92155 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D4 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D5 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D6 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D7 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D8 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D9 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D10 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D11 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D12 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01601 D13 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D14 2.67329 0.00001 0.00082 0.00023 0.00105 2.67434 D15 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D16 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D17 -0.53704 0.00000 0.00088 0.00008 0.00096 -0.53607 D18 1.48630 0.00000 0.00106 0.00005 0.00111 1.48742 D19 -0.73530 -0.00001 -0.00142 -0.00011 -0.00153 -0.73682 D20 1.36413 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D21 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D22 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D23 -0.79423 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 D24 1.23116 0.00000 -0.00117 -0.00023 -0.00139 1.22977 D25 1.36413 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D26 -2.81963 0.00000 -0.00152 -0.00027 -0.00180 -2.82143 D27 -0.79423 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 D28 0.52406 0.00000 0.00096 0.00007 0.00103 0.52509 D29 -2.68627 0.00000 0.00102 -0.00007 0.00095 -2.68532 D30 -1.58656 0.00000 0.00100 0.00020 0.00120 -1.58536 D31 1.48630 0.00000 0.00106 0.00005 0.00111 1.48741 D32 2.67329 0.00001 0.00082 0.00023 0.00105 2.67434 D33 -0.53704 0.00000 0.00088 0.00008 0.00096 -0.53608 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002573 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-5.059358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252045 0.723929 0.118655 2 6 0 1.252032 -0.723953 -0.118650 3 6 0 0.105494 -1.423478 -0.092748 4 6 0 -1.203430 -0.736114 0.225305 5 6 0 -1.203415 0.736136 -0.225309 6 6 0 0.105520 1.423475 0.092748 7 1 0 2.202749 1.221447 0.297145 8 1 0 2.202727 -1.221490 -0.297137 9 1 0 0.107518 -2.502033 -0.234921 10 1 0 -2.045277 -1.267723 -0.233731 11 1 0 -1.369212 0.788436 -1.315179 12 1 0 0.107565 2.502030 0.234921 13 1 0 -2.045254 1.267761 0.233723 14 1 0 -1.369231 -0.788411 1.315174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 2.988483 3.254216 2.926031 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493476 2.246967 13 H 3.343826 3.868227 3.460500 2.173534 1.096371 14 H 3.254215 2.988482 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223146 3.764954 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578214 14 H 2.926031 4.223146 3.942840 2.742277 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756669 2.481542 0.000000 14 H 3.066791 3.764954 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 -0.726166 -0.104181 2 6 0 1.260196 0.726164 0.104181 3 6 0 0.113666 1.425044 0.064320 4 6 0 -1.195264 0.731482 -0.239954 5 6 0 -1.195265 -0.731481 0.239954 6 6 0 0.113664 -1.425044 -0.064320 7 1 0 2.210895 -1.227157 -0.272704 8 1 0 2.210897 1.227154 0.272704 9 1 0 0.115700 2.506222 0.184939 10 1 0 -2.037107 1.272155 0.208379 11 1 0 -1.361064 -0.762018 1.330650 12 1 0 0.115698 -2.506222 -0.184939 13 1 0 -2.037109 -1.272153 -0.208379 14 1 0 -1.361063 0.762019 -1.330650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547705 5.0411548 2.6739983 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 218.5609252686 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007725 0.000016538 0.000001055 2 6 -0.000007724 -0.000016537 -0.000001059 3 6 0.000016565 -0.000000047 0.000000849 4 6 -0.000018297 0.000010524 0.000007150 5 6 -0.000018297 -0.000010522 -0.000007145 6 6 0.000016564 0.000000052 -0.000000855 7 1 0.000001270 -0.000001988 -0.000001851 8 1 0.000001270 0.000001986 0.000001852 9 1 0.000001329 0.000000259 0.000003136 10 1 0.000005521 0.000000646 0.000001032 11 1 0.000001339 0.000002029 0.000004184 12 1 0.000001329 -0.000000261 -0.000003131 13 1 0.000005521 -0.000000645 -0.000001034 14 1 0.000001336 -0.000002035 -0.000004184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018297 RMS 0.000007502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012373 RMS 0.000003218 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.49D-08 DEPred=-5.06D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.16D-03 DXMaxT set to 8.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01962 Eigenvalues --- 0.02259 0.02346 0.03815 0.04203 0.05462 Eigenvalues --- 0.06014 0.08900 0.09322 0.09414 0.12022 Eigenvalues --- 0.12085 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28058 0.30974 0.31366 Eigenvalues --- 0.32325 0.32387 0.32886 0.33393 0.35025 Eigenvalues --- 0.35138 0.35158 0.35177 0.35437 0.53655 Eigenvalues --- 0.54550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07302 -0.08542 0.00875 -0.00353 0.00718 Iteration 1 RMS(Cart)= 0.00021121 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A15 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D2 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D3 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D4 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D5 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D6 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D7 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D8 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D9 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D10 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D11 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D12 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D13 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D16 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D17 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D18 1.48742 0.00000 -0.00037 0.00002 -0.00034 1.48707 D19 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D20 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D21 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D22 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D23 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D24 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D25 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D26 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D27 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D28 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D29 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D30 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D31 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D32 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D33 -0.53608 0.00000 -0.00030 0.00002 -0.00028 -0.53635 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.740301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2282 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8344 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2226 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2169 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0636 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8781 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8781 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5976 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4607 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0636 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6558 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5976 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8344 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2226 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2282 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252045 0.723929 0.118655 2 6 0 1.252032 -0.723953 -0.118650 3 6 0 0.105494 -1.423478 -0.092748 4 6 0 -1.203430 -0.736114 0.225305 5 6 0 -1.203415 0.736136 -0.225309 6 6 0 0.105520 1.423475 0.092748 7 1 0 2.202749 1.221447 0.297145 8 1 0 2.202727 -1.221490 -0.297137 9 1 0 0.107518 -2.502033 -0.234921 10 1 0 -2.045277 -1.267723 -0.233731 11 1 0 -1.369212 0.788436 -1.315179 12 1 0 0.107565 2.502030 0.234921 13 1 0 -2.045254 1.267761 0.233723 14 1 0 -1.369231 -0.788411 1.315174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 2.988483 3.254216 2.926031 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493476 2.246967 13 H 3.343826 3.868227 3.460500 2.173534 1.096371 14 H 3.254215 2.988482 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223146 3.764954 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578214 14 H 2.926031 4.223146 3.942840 2.742277 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756669 2.481542 0.000000 14 H 3.066791 3.764954 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 -0.726166 -0.104181 2 6 0 1.260196 0.726164 0.104181 3 6 0 0.113666 1.425044 0.064320 4 6 0 -1.195264 0.731482 -0.239954 5 6 0 -1.195265 -0.731481 0.239954 6 6 0 0.113664 -1.425044 -0.064320 7 1 0 2.210895 -1.227157 -0.272704 8 1 0 2.210897 1.227154 0.272704 9 1 0 0.115700 2.506222 0.184939 10 1 0 -2.037107 1.272155 0.208379 11 1 0 -1.361064 -0.762018 1.330650 12 1 0 0.115698 -2.506222 -0.184939 13 1 0 -2.037109 -1.272153 -0.208379 14 1 0 -1.361063 0.762019 -1.330650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547705 5.0411548 2.6739983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11376 -0.10148 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 C 1S 0.00112 0.00184 0.11372 0.10153 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69218 0.69429 -0.11409 32 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 33 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 37 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 38 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 49 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 50 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 51 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 52 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 53 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 54 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 59 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 60 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 61 5 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 68 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69246 -0.69401 -0.11409 77 2S 0.00084 -0.00113 0.03445 -0.03453 -0.00615 78 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 82 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 83 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 -0.05350 -0.00091 0.06342 -0.00987 4 2PY -0.00030 0.02014 -0.03760 0.08558 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 0.00081 -0.01615 6 3S 0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 -0.00463 -0.00865 -0.01138 0.02713 8 3PY 0.00300 0.00393 -0.00713 0.02163 -0.03018 9 3PZ 0.00070 0.00060 -0.00036 0.00231 -0.00820 10 4XX 0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY 0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ 0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY -0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ -0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ -0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S 0.69476 -0.09472 0.10589 -0.07315 0.07804 17 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 -0.05350 -0.00091 -0.06342 0.00987 19 2PY -0.00030 -0.02014 0.03760 0.08558 -0.09619 20 2PZ -0.00005 -0.00799 0.00638 0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 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-0.00972 0.00191 -0.01192 0.00209 43 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ -0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ -0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S 0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 0.03693 -0.02490 0.04252 -0.01910 49 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 50 2PZ 0.00001 0.01382 0.01052 0.00032 -0.04015 51 3S -0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 0.00843 -0.01144 0.00690 -0.00975 53 3PY 0.00038 -0.00474 -0.00567 0.01380 0.03514 54 3PZ -0.00051 -0.00131 0.00140 -0.00217 -0.01682 55 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ -0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ 0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S -0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S -0.00027 0.16567 0.21507 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0.00000 0.00000 -0.00034 87 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00410 -0.00227 -0.00020 -0.00002 0.00016 92 2S -0.01541 -0.01220 -0.00059 -0.00013 0.00098 93 8 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 94 2S 0.00174 0.00179 0.00145 -0.00013 0.00001 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00016 0.00000 0.00010 0.00001 0.00000 97 10 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 98 2S 0.00093 0.00165 0.00053 0.00000 0.00001 99 11 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 100 2S -0.00438 -0.00436 0.00034 -0.01565 -0.00024 101 12 H 1S 0.03862 -0.00001 0.04510 0.00044 -0.00130 102 2S 0.02299 0.00000 0.04193 0.00038 -0.00354 103 13 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 104 2S -0.00879 -0.00696 0.00002 -0.00027 0.00078 105 14 H 1S -0.00016 -0.00009 -0.00025 0.00027 0.00000 106 2S -0.00131 -0.00004 -0.00081 0.00358 -0.00002 86 87 88 89 90 86 4YY 0.00182 87 4ZZ -0.00004 0.00093 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 100 2S 0.00005 0.00036 -0.00005 0.00036 0.00001 101 12 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 102 2S 0.00656 -0.00078 0.00000 0.00000 0.00003 103 13 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 104 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 91 92 93 94 95 91 7 H 1S 0.21739 92 2S 0.11592 0.16574 93 8 H 1S -0.00001 -0.00068 0.21739 94 2S -0.00068 -0.00373 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21637 96 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 99 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 102 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 96 97 98 99 100 96 2S 0.15729 97 10 H 1S -0.00064 0.21525 98 2S -0.00284 0.11367 0.15703 99 11 H 1S 0.00000 -0.00002 -0.00090 0.21337 100 2S 0.00003 -0.00118 -0.00487 0.11382 0.16548 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 102 2S 0.00001 0.00000 -0.00014 0.00020 0.00213 103 13 H 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00766 104 2S -0.00014 -0.00005 0.00002 -0.00741 -0.02222 105 14 H 1S 0.00020 -0.00046 -0.00741 0.00000 0.00047 106 2S 0.00213 -0.00766 -0.02222 0.00047 0.00576 101 102 103 104 105 101 12 H 1S 0.21637 102 2S 0.11352 0.15729 103 13 H 1S -0.00001 -0.00064 0.21525 104 2S -0.00067 -0.00284 0.11367 0.15703 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00090 0.21337 106 2S 0.00000 0.00003 -0.00118 -0.00487 0.11382 106 106 2S 0.16548 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002542 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002542 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002542 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002542 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122730 8 H 0.122730 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609252686D+02 E-N=-9.769112934791D+02 KE= 2.310703017174D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570672 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671700 55 V 0.851675 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508578 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727590 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703017174D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\07-Dec-2016\ 0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\optimisation of sem pm6 optimised cyclohexadiene us ing B3LYP/6-31G(d)\\0,1\C,1.2520448554,0.7239286416,0.118655213\C,1.25 20315479,-0.7239531936,-0.1186504625\C,0.1054936668,-1.4234776699,-0.0 927480737\C,-1.2034297474,-0.7361137888,0.2253048447\C,-1.2034149606,0 .7361359237,-0.2253091999\C,0.1055203679,1.4234749097,0.0927484825\H,2 .2027492859,1.2214473214,0.297144868\H,2.2027271939,-1.221489899,-0.29 71366642\H,0.107517964,-2.5020329214,-0.2349211477\H,-2.0452771743,-1. 2677225739,-0.2337307601\H,-1.369211571,0.7884364684,-1.3151793202\H,0 .107564668,2.5020301546,0.2349213425\H,-2.0452539061,1.26776066,0.2337 23491\H,-1.3692311905,-0.7884110328,1.3151743865\\Version=ES64L-G09Rev D.01\State=1-A\HF=-233.4189119\RMSD=2.585e-09\RMSF=7.502e-06\Dipole=-0 .1485158,0.0000014,-0.0000003\Quadrupole=1.1522413,0.8935009,-2.045742 2,-0.0000031,0.0000092,0.3572311\PG=C01 [X(C6H8)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 6 minutes 29.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Dec 7 10:39:58 2016. 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: "chk.chk" --------------------------------------------------------------------- optimisation of sem pm6 optimised cyclohexadiene using B3LYP/6-31G(d) --------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2520448554,0.7239286416,0.118655213 C,0,1.2520315479,-0.7239531936,-0.1186504625 C,0,0.1054936668,-1.4234776699,-0.0927480737 C,0,-1.2034297474,-0.7361137888,0.2253048447 C,0,-1.2034149606,0.7361359237,-0.2253091999 C,0,0.1055203679,1.4234749097,0.0927484825 H,0,2.2027492859,1.2214473214,0.297144868 H,0,2.2027271939,-1.221489899,-0.2971366642 H,0,0.107517964,-2.5020329214,-0.2349211477 H,0,-2.0452771743,-1.2677225739,-0.2337307601 H,0,-1.369211571,0.7884364684,-1.3151793202 H,0,0.107564668,2.5020301546,0.2349213425 H,0,-2.0452539061,1.26776066,0.233723491 H,0,-1.3692311905,-0.7884110328,1.3151743865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4323 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5317 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4323 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9697 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.9059 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0856 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2282 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.8344 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8574 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7148 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.2226 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.2169 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.0636 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8781 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8781 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5976 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.4607 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.0636 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.6558 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5976 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0856 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8574 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8344 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.2226 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.2282 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252045 0.723929 0.118655 2 6 0 1.252032 -0.723953 -0.118650 3 6 0 0.105494 -1.423478 -0.092748 4 6 0 -1.203430 -0.736114 0.225305 5 6 0 -1.203415 0.736136 -0.225309 6 6 0 0.105520 1.423475 0.092748 7 1 0 2.202749 1.221447 0.297145 8 1 0 2.202727 -1.221490 -0.297137 9 1 0 0.107518 -2.502033 -0.234921 10 1 0 -2.045277 -1.267723 -0.233731 11 1 0 -1.369212 0.788436 -1.315179 12 1 0 0.107565 2.502030 0.234921 13 1 0 -2.045254 1.267761 0.233723 14 1 0 -1.369231 -0.788411 1.315174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 2.988483 3.254216 2.926031 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493476 2.246967 13 H 3.343826 3.868227 3.460500 2.173534 1.096371 14 H 3.254215 2.988482 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223146 3.764954 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578214 14 H 2.926031 4.223146 3.942840 2.742277 1.756669 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756669 2.481542 0.000000 14 H 3.066791 3.764954 2.419584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260196 -0.726166 -0.104181 2 6 0 1.260196 0.726164 0.104181 3 6 0 0.113666 1.425044 0.064320 4 6 0 -1.195264 0.731482 -0.239954 5 6 0 -1.195265 -0.731481 0.239954 6 6 0 0.113664 -1.425044 -0.064320 7 1 0 2.210895 -1.227157 -0.272704 8 1 0 2.210897 1.227154 0.272704 9 1 0 0.115700 2.506222 0.184939 10 1 0 -2.037107 1.272155 0.208379 11 1 0 -1.361064 -0.762018 1.330650 12 1 0 0.115698 -2.506222 -0.184939 13 1 0 -2.037109 -1.272153 -0.208379 14 1 0 -1.361063 0.762019 -1.330650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547705 5.0411548 2.6739983 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.381424384258 -1.372253927878 -0.196873452858 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.381424384258 -1.372253927878 -0.196873452858 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.381424384258 -1.372253927878 -0.196873452858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.381424384258 -1.372253927878 -0.196873452858 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.381426004940 1.372251185343 0.196873362668 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 2.381426004940 1.372251185343 0.196873362668 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 2.381426004940 1.372251185343 0.196873362668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.381426004940 1.372251185343 0.196873362668 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.214796829153 2.692942435884 0.121547838935 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.214796829153 2.692942435884 0.121547838935 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.214796829153 2.692942435884 0.121547838935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.214796829153 2.692942435884 0.121547838935 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.258721947776 1.382301203801 -0.453446594540 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.258721947776 1.382301203801 -0.453446594540 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.258721947776 1.382301203801 -0.453446594540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.258721947776 1.382301203801 -0.453446594540 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.258723624044 -1.382298584543 0.453446566073 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 -2.258723624044 -1.382298584543 0.453446566073 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 -2.258723624044 -1.382298584543 0.453446566073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.258723624044 -1.382298584543 0.453446566073 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.214793677558 -2.692942656754 -0.121547730695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.214793677558 -2.692942656754 -0.121547730695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.214793677558 -2.692942656754 -0.121547730695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.214793677558 -2.692942656754 -0.121547730695 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.177986529286 -2.318990470284 -0.515335350223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.177986529286 -2.318990470284 -0.515335350223 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.177989273495 2.318985558895 0.515335374578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.177989273495 2.318985558895 0.515335374578 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.218642256755 4.736072515770 0.349484991530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.218642256755 4.736072515770 0.349484991530 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.849574492160 2.404024551005 0.393779437628 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.849574492160 2.404024551005 0.393779437628 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.572038589508 -1.440005203395 2.514564264617 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 -2.572038589508 -1.440005203395 2.514564264617 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.218636784584 -4.736072793491 -0.349484463434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.218636784584 -4.736072793491 -0.349484463434 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.849577217372 -2.404019996865 -0.393779840200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.849577217372 -2.404019996865 -0.393779840200 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.572036489616 1.440007903244 -2.514564351996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.572036489616 1.440007903244 -2.514564351996 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 218.5609252686 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: "chk.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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 -0.00184 0.11376 -0.10148 0.69262 2 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 3 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 4 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 7 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 8 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 9 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 10 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 12 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 0.00003 0.00000 0.00001 -0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 C 1S 0.00112 0.00184 0.11372 0.10153 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 0.00003 0.00000 0.00001 0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.02271 0.02480 0.69217 0.69430 -0.11409 32 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 33 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 34 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 35 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 36 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 37 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 38 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 39 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 40 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 41 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 42 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 43 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 44 4XZ -0.00003 -0.00006 0.00001 0.00003 -0.00002 45 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 46 4 C 1S 0.70173 0.70184 -0.02279 -0.02494 0.00257 47 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 48 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 49 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 50 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 51 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 52 3PX -0.00104 -0.00116 0.00164 0.00116 -0.00021 53 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 54 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 55 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 56 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 57 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 58 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 59 4XZ -0.00003 -0.00006 -0.00006 -0.00004 0.00003 60 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 61 5 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 68 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 74 4XZ 0.00003 -0.00006 0.00006 -0.00004 -0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.02271 -0.02480 0.69247 -0.69400 -0.11409 77 2S 0.00084 -0.00113 0.03445 -0.03453 -0.00615 78 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 79 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 80 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 81 3S 0.00313 -0.00423 -0.01050 0.01072 0.00523 82 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 83 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 84 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 85 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 86 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 87 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 88 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 89 4XZ 0.00003 -0.00006 -0.00001 0.00003 0.00002 90 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 91 7 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 92 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 96 2S 0.00037 0.00020 0.00095 0.00109 0.00008 97 10 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 98 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 102 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 103 13 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 104 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 105 14 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 106 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69476 -0.09472 0.10589 0.07316 -0.07804 2 2S -0.03505 0.18077 -0.20690 -0.14546 0.15889 3 2PX 0.00018 -0.05350 -0.00091 0.06342 -0.00987 4 2PY -0.00030 0.02014 -0.03760 0.08558 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 0.00081 -0.01615 6 3S 0.01718 0.11809 -0.15157 -0.09249 0.11541 7 3PX -0.00370 -0.00463 -0.00865 -0.01138 0.02713 8 3PY 0.00300 0.00393 -0.00713 0.02163 -0.03018 9 3PZ 0.00070 0.00060 -0.00036 0.00231 -0.00820 10 4XX 0.00623 0.00269 0.00132 -0.00646 0.00334 11 4YY 0.00607 0.00294 -0.00518 0.00708 -0.00683 12 4ZZ 0.00651 -0.01015 0.01031 0.00654 -0.00636 13 4XY -0.00015 0.00048 0.00095 -0.00506 -0.00048 14 4XZ -0.00001 -0.00140 0.00130 0.00131 -0.00073 15 4YZ -0.00008 0.00181 -0.00267 0.00033 -0.00010 16 2 C 1S 0.69476 -0.09472 0.10589 -0.07315 0.07804 17 2S 0.03505 0.18077 -0.20690 0.14546 -0.15889 18 2PX -0.00018 -0.05350 -0.00091 -0.06342 0.00987 19 2PY -0.00030 -0.02014 0.03760 0.08558 -0.09619 20 2PZ -0.00005 -0.00799 0.00638 0.00081 -0.01615 21 3S -0.01718 0.11809 -0.15157 0.09249 -0.11541 22 3PX 0.00370 -0.00463 -0.00865 0.01138 -0.02713 23 3PY 0.00300 -0.00393 0.00713 0.02163 -0.03018 24 3PZ 0.00070 -0.00060 0.00036 0.00231 -0.00820 25 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 26 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 27 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 28 4XY -0.00015 -0.00048 -0.00095 -0.00506 -0.00048 29 4XZ -0.00001 0.00140 -0.00130 0.00131 -0.00073 30 4YZ 0.00008 0.00181 -0.00267 -0.00033 0.00010 31 3 C 1S -0.10186 -0.09271 0.01519 -0.12679 0.01449 32 2S -0.00550 0.17663 -0.02993 0.24689 -0.02807 33 2PX -0.00015 0.01119 -0.10978 0.02206 -0.16967 34 2PY 0.00014 -0.05461 0.01063 -0.02039 0.00572 35 2PZ -0.00001 -0.00629 -0.01062 -0.00578 -0.03167 36 3S 0.00799 0.11312 -0.02380 0.19779 -0.04087 37 3PX 0.00095 -0.00119 -0.01982 -0.00003 -0.04194 38 3PY -0.00296 -0.00356 0.00227 0.00034 0.00748 39 3PZ -0.00020 -0.00043 -0.00185 -0.00085 -0.00809 40 4XX 0.00065 0.00303 0.00194 0.00255 0.00213 41 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 42 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 43 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 44 4XZ -0.00003 0.00183 0.00154 0.00233 0.00231 45 4YZ -0.00001 0.00156 0.00077 0.00205 0.00182 46 4 C 1S 0.00186 -0.08894 -0.11096 -0.06272 -0.10245 47 2S 0.00027 0.16567 0.21507 0.12107 0.20646 48 2PX -0.00004 0.03693 -0.02490 0.04252 -0.01910 49 2PY 0.00000 -0.01987 -0.04045 0.06396 0.09801 50 2PZ 0.00001 0.01382 0.01052 0.00032 -0.04015 51 3S -0.00313 0.13095 0.18364 0.10490 0.20506 52 3PX -0.00096 0.00843 -0.01144 0.00690 -0.00975 53 3PY 0.00038 -0.00474 -0.00567 0.01380 0.03514 54 3PZ -0.00051 -0.00131 0.00140 -0.00217 -0.01682 55 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 56 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 57 4ZZ 0.00003 -0.00287 0.00019 -0.00083 0.00339 58 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 59 4XZ -0.00002 0.00126 -0.00145 0.00135 -0.00163 60 4YZ 0.00004 -0.00109 -0.00195 0.00305 0.00532 61 5 C 1S -0.00186 -0.08894 -0.11096 0.06272 0.10245 62 2S -0.00027 0.16567 0.21507 -0.12107 -0.20646 63 2PX 0.00004 0.03693 -0.02490 -0.04252 0.01910 64 2PY 0.00000 0.01987 0.04045 0.06396 0.09801 65 2PZ 0.00001 -0.01382 -0.01052 0.00032 -0.04015 66 3S 0.00313 0.13095 0.18364 -0.10490 -0.20506 67 3PX 0.00096 0.00843 -0.01144 -0.00690 0.00975 68 3PY 0.00038 0.00474 0.00567 0.01380 0.03514 69 3PZ -0.00051 0.00131 -0.00140 -0.00217 -0.01682 70 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 71 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 72 4ZZ -0.00003 -0.00287 0.00019 0.00083 -0.00339 73 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 74 4XZ -0.00002 -0.00126 0.00145 0.00135 -0.00163 75 4YZ -0.00004 -0.00109 -0.00195 -0.00305 -0.00532 76 6 C 1S 0.10186 -0.09271 0.01519 0.12679 -0.01449 77 2S 0.00550 0.17663 -0.02993 -0.24689 0.02807 78 2PX 0.00015 0.01119 -0.10978 -0.02206 0.16967 79 2PY 0.00014 0.05461 -0.01063 -0.02039 0.00572 80 2PZ -0.00001 0.00629 0.01062 -0.00578 -0.03167 81 3S -0.00799 0.11312 -0.02379 -0.19779 0.04087 82 3PX -0.00095 -0.00119 -0.01982 0.00003 0.04194 83 3PY -0.00296 0.00356 -0.00227 0.00034 0.00748 84 3PZ -0.00020 0.00043 0.00185 -0.00085 -0.00809 85 4XX -0.00065 0.00303 0.00194 -0.00255 -0.00213 86 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 87 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 88 4XY 0.00005 0.00075 -0.00968 -0.00131 0.00816 89 4XZ -0.00003 -0.00183 -0.00154 0.00233 0.00231 90 4YZ 0.00001 0.00156 0.00077 -0.00205 -0.00182 91 7 H 1S 0.00029 0.03726 -0.06327 -0.04174 0.07658 92 2S -0.00046 0.00411 -0.01426 -0.00204 0.02253 93 8 H 1S -0.00029 0.03726 -0.06327 0.04174 -0.07658 94 2S 0.00046 0.00411 -0.01426 0.00204 -0.02253 95 9 H 1S 0.00006 0.03672 -0.00650 0.07585 -0.00979 96 2S 0.00021 0.00377 -0.00150 0.01736 -0.00454 97 10 H 1S 0.00007 0.04002 0.07234 0.03993 0.09785 98 2S 0.00016 0.00579 0.01531 0.00892 0.03809 99 11 H 1S -0.00009 0.04333 0.06717 -0.03748 -0.09614 100 2S 0.00010 0.00153 0.01503 -0.00566 -0.03500 101 12 H 1S -0.00006 0.03672 -0.00650 -0.07585 0.00979 102 2S -0.00021 0.00377 -0.00150 -0.01736 0.00454 103 13 H 1S -0.00007 0.04002 0.07234 -0.03993 -0.09785 104 2S -0.00016 0.00579 0.01531 -0.00892 -0.03809 105 14 H 1S 0.00009 0.04333 0.06717 0.03748 0.09614 106 2S -0.00010 0.00153 0.01503 0.00566 0.03500 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 -0.00560 -0.06298 0.02964 -0.00779 2 2S -0.11980 0.01183 0.13234 -0.05836 0.01357 3 2PX -0.13459 0.19485 0.08085 -0.10985 -0.15816 4 2PY -0.14376 -0.10993 -0.06823 0.02102 -0.22252 5 2PZ -0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 0.01758 0.11924 -0.09696 0.01674 7 3PX -0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY -0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ -0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 0.00226 0.00445 -0.00392 0.00124 11 4YY -0.00408 0.00214 -0.00883 0.00341 -0.00362 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 -0.00103 13 4XY 0.00691 0.00126 -0.00955 0.01039 0.00194 14 4XZ 0.00089 -0.00036 -0.00405 -0.00107 0.00080 15 4YZ -0.00282 0.00094 0.00018 0.00044 -0.00071 16 2 C 1S 0.05787 -0.00560 0.06298 -0.02964 -0.00779 17 2S -0.11980 0.01183 -0.13234 0.05836 0.01357 18 2PX -0.13459 0.19485 -0.08085 0.10985 -0.15816 19 2PY 0.14376 0.10993 -0.06823 0.02102 0.22252 20 2PZ 0.00803 0.02666 -0.00181 0.07401 0.02815 21 3S -0.09809 0.01758 -0.11924 0.09696 0.01674 22 3PX -0.05081 0.06871 -0.05138 0.02026 -0.06039 23 3PY 0.03556 0.03500 -0.02467 0.00015 0.08068 24 3PZ 0.00030 0.00776 0.00009 0.03212 0.01111 25 4XX 0.00362 0.00226 -0.00445 0.00392 0.00124 26 4YY -0.00408 0.00214 0.00883 -0.00341 -0.00362 27 4ZZ 0.00435 0.00015 0.00409 -0.00326 -0.00103 28 4XY -0.00691 -0.00126 -0.00955 0.01039 -0.00194 29 4XZ -0.00089 0.00036 -0.00405 -0.00107 -0.00080 30 4YZ -0.00282 0.00094 -0.00018 -0.00044 -0.00071 31 3 C 1S -0.10330 -0.00586 -0.05685 0.03452 0.00301 32 2S 0.21140 0.01185 0.11852 -0.07091 -0.00600 33 2PX 0.00130 0.00201 -0.08362 -0.03745 0.27039 34 2PY 0.07478 0.20786 0.10826 -0.03172 -0.04617 35 2PZ 0.00629 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0.02042 -0.11120 -0.10127 31 3 C 1S -0.05540 -0.04868 0.01040 0.00075 -0.04235 32 2S -0.03658 0.17422 0.02885 -0.20469 0.07118 33 2PX 0.14508 0.26493 0.33604 -0.40732 0.19730 34 2PY -0.19885 -0.19958 -0.07904 0.19572 -0.08635 35 2PZ -0.01228 -0.01304 0.02647 -0.02101 0.00513 36 3S 2.47000 1.09084 0.24735 -0.62010 1.60217 37 3PX 0.07867 0.46491 1.06728 -1.32641 -0.20357 38 3PY -0.93128 -0.43688 -0.04527 -0.01371 -0.79285 39 3PZ -0.17283 -0.04091 0.09425 -0.26720 -0.12217 40 4XX 0.20733 0.69292 -0.20753 -0.12670 0.60749 41 4YY 0.20387 -0.40999 0.35479 -0.05608 -0.49057 42 4ZZ -0.36963 -0.37157 -0.02402 0.08759 -0.19476 43 4XY -0.02914 -0.36438 -0.71636 0.67277 0.03182 44 4XZ 0.01007 -0.02198 -0.13996 0.04594 0.16765 45 4YZ 0.12062 -0.02324 0.00454 0.10218 -0.02277 46 4 C 1S -0.02142 0.01296 -0.04021 0.00247 0.04093 47 2S 0.13741 -0.05118 0.06130 -0.00528 0.03379 48 2PX -0.10114 -0.07693 0.18149 -0.12325 -0.11875 49 2PY -0.24723 -0.08380 0.09268 -0.14703 -0.06040 50 2PZ 0.05278 -0.02015 0.04129 0.00252 -0.03274 51 3S -0.26340 -0.13124 0.78769 -0.30383 -1.33060 52 3PX -0.54945 -0.08245 0.40511 -0.48231 -0.35062 53 3PY -0.71772 0.08264 0.28725 -0.69067 -0.00569 54 3PZ 0.03618 0.11133 0.15987 0.06733 -0.17216 55 4XX -0.56401 0.12125 0.18337 -0.33502 0.04200 56 4YY 0.60425 -0.17987 -0.07472 0.32339 -0.06792 57 4ZZ -0.13352 0.13025 -0.18106 0.00177 0.12511 58 4XY -0.09433 -0.18077 0.34377 -0.14869 -0.35469 59 4XZ -0.10000 -0.11252 0.20293 -0.08920 -0.04021 60 4YZ -0.35711 -0.17955 0.05322 -0.18034 -0.00546 61 5 C 1S 0.02142 0.01296 -0.04021 -0.00247 -0.04093 62 2S -0.13741 -0.05118 0.06130 0.00528 -0.03379 63 2PX 0.10114 -0.07693 0.18149 0.12325 0.11875 64 2PY -0.24723 0.08380 -0.09268 -0.14703 -0.06040 65 2PZ 0.05278 0.02015 -0.04129 0.00252 -0.03274 66 3S 0.26340 -0.13124 0.78769 0.30383 1.33060 67 3PX 0.54945 -0.08245 0.40511 0.48231 0.35062 68 3PY -0.71772 -0.08264 -0.28725 -0.69067 -0.00569 69 3PZ 0.03618 -0.11133 -0.15987 0.06733 -0.17216 70 4XX 0.56401 0.12124 0.18337 0.33502 -0.04200 71 4YY -0.60425 -0.17987 -0.07472 -0.32339 0.06792 72 4ZZ 0.13352 0.13025 -0.18106 -0.00177 -0.12511 73 4XY -0.09433 0.18077 -0.34377 -0.14869 -0.35469 74 4XZ -0.10000 0.11252 -0.20293 -0.08920 -0.04021 75 4YZ 0.35711 -0.17955 0.05322 0.18034 0.00546 76 6 C 1S 0.05540 -0.04868 0.01040 -0.00075 0.04235 77 2S 0.03658 0.17422 0.02885 0.20469 -0.07118 78 2PX -0.14508 0.26493 0.33604 0.40732 -0.19730 79 2PY -0.19885 0.19958 0.07904 0.19572 -0.08635 80 2PZ -0.01228 0.01304 -0.02647 -0.02101 0.00513 81 3S -2.47000 1.09084 0.24735 0.62010 -1.60217 82 3PX -0.07867 0.46491 1.06728 1.32641 0.20357 83 3PY -0.93128 0.43688 0.04527 -0.01371 -0.79286 84 3PZ -0.17283 0.04091 -0.09425 -0.26720 -0.12217 85 4XX -0.20733 0.69292 -0.20752 0.12670 -0.60749 86 4YY -0.20387 -0.40999 0.35478 0.05608 0.49057 87 4ZZ 0.36963 -0.37157 -0.02402 -0.08759 0.19476 88 4XY -0.02914 0.36438 0.71637 0.67277 0.03182 89 4XZ 0.01007 0.02198 0.13996 0.04594 0.16765 90 4YZ -0.12062 -0.02324 0.00454 -0.10218 0.02277 91 7 H 1S -0.07208 -0.08629 0.15646 -0.02818 0.29325 92 2S 0.27401 -0.03584 -0.10992 0.01451 0.08908 93 8 H 1S 0.07208 -0.08629 0.15646 0.02818 -0.29325 94 2S -0.27401 -0.03584 -0.10992 -0.01451 -0.08908 95 9 H 1S -0.14757 0.19990 -0.17535 0.03479 0.22476 96 2S 0.24601 -0.02001 0.08335 0.02742 0.03529 97 10 H 1S 0.10333 -0.08783 0.07748 0.01833 -0.04307 98 2S 0.03958 0.02027 0.02455 -0.00970 0.14329 99 11 H 1S -0.06626 -0.01483 0.01268 -0.03113 -0.01736 100 2S 0.02651 0.05399 0.02063 -0.00312 -0.02254 101 12 H 1S 0.14757 0.19990 -0.17535 -0.03479 -0.22476 102 2S -0.24601 -0.02001 0.08335 -0.02742 -0.03529 103 13 H 1S -0.10333 -0.08783 0.07748 -0.01833 0.04307 104 2S -0.03958 0.02027 0.02455 0.00970 -0.14329 105 14 H 1S 0.06626 -0.01483 0.01268 0.03113 0.01736 106 2S -0.02651 0.05399 0.02063 0.00312 0.02254 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84343 -0.90976 -0.92898 -0.44108 1.43541 3 2PX -0.00396 0.10345 -0.15546 -0.14678 0.11659 4 2PY 0.04557 0.14528 -0.06797 -0.10166 -0.06251 5 2PZ 0.00596 0.00226 0.00575 0.00666 -0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX 0.03368 0.00591 0.25715 0.25135 -0.31456 8 3PY -0.02298 -0.16194 0.04601 0.03369 0.16259 9 3PZ -0.00461 -0.00351 -0.04075 -0.03647 0.05839 10 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84343 0.90976 -0.92898 -0.44108 -1.43541 18 2PX -0.00396 -0.10345 -0.15546 -0.14678 -0.11659 19 2PY -0.04557 0.14528 0.06797 0.10166 -0.06251 20 2PZ -0.00596 0.00226 -0.00575 -0.00666 -0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 22 3PX 0.03368 -0.00591 0.25715 0.25135 0.31456 23 3PY 0.02298 -0.16194 -0.04601 -0.03369 0.16259 24 3PZ 0.00461 -0.00351 0.04075 0.03647 0.05839 25 4XX -1.12496 -0.42554 0.75036 0.44641 1.00282 26 4YY -0.99224 -0.60424 0.59779 0.35784 1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 0.90421 28 4XY -0.00402 -0.05636 -0.08099 -0.12157 -0.10933 29 4XZ -0.00990 -0.00127 0.00351 0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 0.02996 31 3 C 1S -0.15424 -0.29764 -0.15022 -0.26763 -0.04993 32 2S 1.08276 1.85280 0.85751 1.52954 0.18194 33 2PX 0.09429 0.00880 -0.16063 -0.03694 -0.17079 34 2PY -0.06784 0.04938 0.06607 0.14314 0.07328 35 2PZ -0.00089 0.01148 -0.00393 0.01663 -0.01551 36 3S 0.22230 0.87026 0.68219 1.81963 0.47888 37 3PX -0.00211 0.00410 0.24112 -0.06700 0.25750 38 3PY 0.02901 -0.03267 -0.14487 -0.44801 -0.17134 39 3PZ -0.01189 -0.00614 -0.02046 -0.08175 0.02369 40 4XX -0.52891 -1.15413 -0.59309 -1.26208 -0.25502 41 4YY -0.60131 -1.15795 -0.61156 -1.03246 -0.19082 42 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 -0.15761 43 4XY -0.04328 0.03134 0.15124 0.00858 0.14817 44 4XZ 0.00964 -0.00203 0.02212 -0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 47 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 48 2PX 0.04827 0.04791 -0.01424 0.08877 -0.02109 49 2PY -0.00805 0.06553 -0.01956 0.02438 0.06179 50 2PZ 0.00275 0.02216 0.01154 0.00910 -0.02084 51 3S 0.30116 0.59237 1.05837 -1.36809 1.65952 52 3PX -0.09426 -0.02886 -0.00747 -0.27253 -0.00209 53 3PY 0.08626 -0.16051 0.09274 -0.05034 -0.12195 54 3PZ 0.07184 -0.04363 -0.03896 0.06535 0.01082 55 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 56 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 57 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 58 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 59 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 60 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 63 2PX 0.04827 -0.04791 -0.01424 0.08877 0.02109 64 2PY 0.00805 0.06553 0.01956 -0.02438 0.06179 65 2PZ -0.00275 0.02216 -0.01154 -0.00910 -0.02084 66 3S 0.30116 -0.59237 1.05837 -1.36809 -1.65952 67 3PX -0.09426 0.02886 -0.00747 -0.27253 0.00209 68 3PY -0.08626 -0.16051 -0.09274 0.05034 -0.12195 69 3PZ -0.07184 -0.04363 0.03896 -0.06535 0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 72 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 73 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 74 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 76 6 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 77 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 78 2PX 0.09429 -0.00880 -0.16063 -0.03694 0.17079 79 2PY 0.06784 0.04938 -0.06607 -0.14314 0.07328 80 2PZ 0.00089 0.01148 0.00393 -0.01663 -0.01551 81 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 82 3PX -0.00211 -0.00410 0.24112 -0.06700 -0.25750 83 3PY -0.02901 -0.03267 0.14487 0.44801 -0.17134 84 3PZ 0.01189 -0.00614 0.02046 0.08175 0.02369 85 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 86 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 87 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 88 4XY 0.04327 0.03134 -0.15124 -0.00858 0.14817 89 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 90 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 91 7 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 92 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 93 8 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 94 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 95 9 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 96 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 97 10 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 98 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 99 11 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 100 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 101 12 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 102 2S -0.12292 0.22120 -0.09178 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0.01889 50 2PZ -0.04634 51 3S 2.45932 52 3PX 0.23203 53 3PY -0.19084 54 3PZ 0.16297 55 4XX -0.99266 56 4YY -1.08152 57 4ZZ -0.87873 58 4XY -0.08129 59 4XZ -0.01537 60 4YZ 0.03348 61 5 C 1S 0.24732 62 2S -1.28129 63 2PX 0.05883 64 2PY 0.01889 65 2PZ -0.04634 66 3S -2.45932 67 3PX -0.23203 68 3PY -0.19084 69 3PZ 0.16297 70 4XX 0.99266 71 4YY 1.08152 72 4ZZ 0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ -0.03348 76 6 C 1S -0.16089 77 2S 0.92108 78 2PX -0.09238 79 2PY -0.11559 80 2PZ -0.00896 81 3S 1.89205 82 3PX -0.06217 83 3PY 0.49221 84 3PZ 0.07187 85 4XX -0.91519 86 4YY -0.65584 87 4ZZ -0.57211 88 4XY -0.01871 89 4XZ 0.06603 90 4YZ 0.00214 91 7 H 1S -0.06611 92 2S 0.04924 93 8 H 1S 0.06611 94 2S -0.04924 95 9 H 1S -0.03558 96 2S 0.08995 97 10 H 1S -0.00601 98 2S -0.30359 99 11 H 1S 0.03138 100 2S 0.22426 101 12 H 1S 0.03558 102 2S -0.08995 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.03138 106 2S -0.22426 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX 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2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99208 47 2S 0.68029 48 2PX 0.70624 49 2PY 0.69363 50 2PZ 0.71189 51 3S 0.59795 52 3PX 0.30105 53 3PY 0.25606 54 3PZ 0.33246 55 4XX 0.00163 56 4YY -0.00285 57 4ZZ 0.00724 58 4XY 0.01051 59 4XZ 0.00561 60 4YZ 0.00492 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99186 77 2S 0.70786 78 2PX 0.74277 79 2PY 0.73833 80 2PZ 0.56638 81 3S 0.53291 82 3PX 0.18346 83 3PY 0.23508 84 3PZ 0.41582 85 4XX 0.00014 86 4YY 0.01411 87 4ZZ -0.02353 88 4XY 0.00951 89 4XZ 0.00646 90 4YZ 0.00195 91 7 H 1S 0.53343 92 2S 0.34384 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53225 96 2S 0.34174 97 10 H 1S 0.53050 98 2S 0.32998 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.53225 102 2S 0.34174 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.52574 106 2S 0.32476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002542 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002542 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002543 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002543 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.031001 11 H -0.043327 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609252686D+02 E-N=-9.769112920882D+02 KE= 2.310703013357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948797 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184216 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413705 37 V 0.408896 1.816894 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225639 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229230 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671700 55 V 0.851675 2.756100 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506159 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325893 68 V 1.345361 2.443750 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508578 2.637382 72 V 1.517437 2.712555 73 V 1.578982 2.734066 74 V 1.598498 2.740594 75 V 1.703701 2.741709 76 V 1.727590 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389472 3.743273 92 V 2.520274 3.898883 93 V 2.530306 4.099591 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703013357D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5881 -7.8209 -4.9405 -0.0007 -0.0006 -0.0006 Low frequencies --- 189.1873 300.9957 480.9317 Diagonal vibrational polarizability: 0.9949507 1.1421428 3.9889849 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 -- 189.1873 300.9953 480.9317 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 14 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3750 572.5834 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 11 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 14 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2535 781.6815 858.7735 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 11 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 14 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 10 11 12 A A A Frequencies -- 938.2280 971.2253 972.5733 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 10 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 11 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 14 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2773 1012.6113 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 11 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 14 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0503 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 0.04 0.07 -0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 -0.04 0.07 -0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 0.13 0.01 -0.07 10 1 0.18 0.38 -0.09 0.16 0.30 -0.04 0.20 0.23 0.05 11 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 0.37 -0.47 0.00 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 -0.13 0.01 -0.07 13 1 0.18 -0.38 0.09 0.16 -0.30 0.04 -0.20 0.23 0.05 14 1 0.21 0.26 -0.04 0.05 0.01 0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9256 1369.8365 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 10 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 12 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 13 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 14 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4017 1418.5324 1456.0628 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 11 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 14 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0527 1510.5901 1659.4707 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 -0.02 0.02 0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 0.24 0.19 0.07 10 1 0.16 -0.10 0.47 0.15 -0.10 0.47 0.21 0.19 0.08 11 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 0.10 -0.03 0.01 12 1 0.01 0.00 0.00 -0.06 -0.01 0.01 0.24 -0.19 -0.07 13 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 0.21 -0.19 -0.08 14 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 0.10 0.03 -0.01 28 29 30 A A A Frequencies -- 1724.2956 2979.8678 2991.0248 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 5 6 0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 -0.13 0.08 0.09 11 1 0.07 0.01 0.01 -0.10 -0.02 0.69 0.09 0.01 -0.68 12 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 0.13 0.08 0.09 14 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 -0.09 0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6364 3075.9606 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9963 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 10 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 11 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 12 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 13 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 14 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2062 3187.6907 3197.0590 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 13 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03722 358.00154 674.92236 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328045D-43 -43.484067 -100.125764 Total V=0 0.994792D+13 12.997732 29.928385 Vib (Bot) 0.110805D-55 -55.955439 -128.842159 Vib (Bot) 1 0.105821D+01 0.024571 0.056576 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211989 Vib (V=0) 1 0.167039D+01 0.222817 0.513055 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007756 0.000016532 0.000001050 2 6 -0.000007756 -0.000016532 -0.000001053 3 6 0.000016593 -0.000000029 0.000000849 4 6 -0.000018282 0.000010514 0.000007148 5 6 -0.000018283 -0.000010512 -0.000007144 6 6 0.000016592 0.000000034 -0.000000855 7 1 0.000001271 -0.000001987 -0.000001850 8 1 0.000001271 0.000001986 0.000001851 9 1 0.000001326 0.000000259 0.000003135 10 1 0.000005516 0.000000646 0.000001030 11 1 0.000001334 0.000002027 0.000004182 12 1 0.000001326 -0.000000261 -0.000003131 13 1 0.000005516 -0.000000644 -0.000001032 14 1 0.000001331 -0.000002033 -0.000004181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018283 RMS 0.000007504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012366 RMS 0.000003219 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018582 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D2 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D3 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D4 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D5 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D6 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D7 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D8 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D11 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D12 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D16 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D17 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D18 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D19 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D20 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D21 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D22 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D23 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D24 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D25 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D26 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D27 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D28 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D29 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D30 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D31 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D32 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D33 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.621688D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9697 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.9059 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2282 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8344 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2226 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2169 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0636 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8781 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8781 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5976 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4607 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0636 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6558 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5976 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8344 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2226 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2282 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Dec 7 10:41:56 2016.