Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 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=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27117 -0.72804 0.08038 C 1.27131 0.72781 -0.08037 C 0.12109 1.41898 -0.04879 C -1.20206 0.74798 0.1846 C -1.2022 -0.74775 -0.18459 C 0.12081 -1.41901 0.04879 H 0.08789 2.4997 -0.15943 H 2.23571 1.20801 -0.22624 H 2.23549 -1.20843 0.22623 H -1.46204 0.86623 1.25936 H -2.00136 1.26642 -0.37969 H -2.00161 -1.26604 0.37969 H -1.4622 -0.86595 -1.25936 H 0.08741 -2.49972 0.15941 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(1,9) 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(3,7) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,11) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,12) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,14) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6074 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.99 estimate D2E/DX2 ! ! A3 A(6,1,9) 122.4025 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6074 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9902 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4023 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9081 estimate D2E/DX2 ! ! A8 A(2,3,7) 122.3973 estimate D2E/DX2 ! ! A9 A(4,3,7) 115.6693 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3674 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9776 estimate D2E/DX2 ! ! A12 A(3,4,11) 110.3398 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5613 estimate D2E/DX2 ! ! A14 A(5,4,11) 109.4132 estimate D2E/DX2 ! ! A15 A(10,4,11) 105.9009 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3671 estimate D2E/DX2 ! ! A17 A(4,5,12) 109.4134 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5612 estimate D2E/DX2 ! ! A19 A(6,5,12) 110.34 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9776 estimate D2E/DX2 ! ! A21 A(12,5,13) 105.9009 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9078 estimate D2E/DX2 ! ! A23 A(1,6,14) 122.3976 estimate D2E/DX2 ! ! A24 A(5,6,14) 115.6693 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6526 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.208 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -169.2087 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 10.9307 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5646 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.655 estimate D2E/DX2 ! ! D7 D(9,1,6,5) -178.5818 estimate D2E/DX2 ! ! D8 D(9,1,6,14) -0.4914 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5648 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.6563 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5823 estimate D2E/DX2 ! ! D12 D(8,2,3,7) -0.4908 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4114 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.166 estimate D2E/DX2 ! ! D15 D(2,3,4,11) -146.5263 estimate D2E/DX2 ! ! D16 D(7,3,4,5) 158.3765 estimate D2E/DX2 ! ! D17 D(7,3,4,10) -80.0461 estimate D2E/DX2 ! ! D18 D(7,3,4,11) 35.2616 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6409 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 156.2646 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0452 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0455 estimate D2E/DX2 ! ! D23 D(10,4,5,12) 35.5783 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.2685 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 156.2644 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -80.1119 estimate D2E/DX2 ! ! D27 D(11,4,5,13) 35.5784 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4111 estimate D2E/DX2 ! ! D29 D(4,5,6,14) 158.3779 estimate D2E/DX2 ! ! D30 D(12,5,6,1) -146.5261 estimate D2E/DX2 ! ! D31 D(12,5,6,14) 35.2628 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.1661 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -80.045 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 1.271169 -0.728043 0.080376 2 6 0 1.271305 0.727808 -0.080373 3 6 0 0.121089 1.418981 -0.048786 4 6 0 -1.202055 0.747976 0.184595 5 6 0 -1.202203 -0.747749 -0.184593 6 6 0 0.120812 -1.419009 0.048786 7 1 0 0.087891 2.499695 -0.159428 8 1 0 2.235711 1.208012 -0.226240 9 1 0 2.235489 -1.208426 0.226233 10 1 0 -1.462035 0.866230 1.259356 11 1 0 -2.001355 1.266422 -0.379694 12 1 0 -2.001606 -1.266040 0.379694 13 1 0 -1.462204 -0.865950 -1.259355 14 1 0 0.087408 -2.499721 0.159406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464699 0.000000 3 C 2.439073 1.342280 0.000000 4 C 2.882071 2.487594 1.501807 0.000000 5 C 2.487602 2.882078 2.542492 1.540615 0.000000 6 C 1.342294 2.439086 2.839667 2.542488 1.501807 7 H 3.446149 2.132206 1.086870 2.202460 3.494405 8 H 2.184643 1.087176 2.132516 3.492657 3.955501 9 H 1.087178 2.184642 3.383724 3.955496 3.492668 10 H 3.376700 3.047160 2.126747 1.112063 2.181153 11 H 3.859918 3.330165 2.153496 1.107289 2.175682 12 H 3.330178 3.859927 3.449459 2.175685 1.107290 13 H 3.047167 3.376705 3.032030 2.181153 1.112064 14 H 2.132224 3.446164 3.924373 3.494408 2.202462 6 7 8 9 10 6 C 0.000000 7 H 3.924370 0.000000 8 H 3.383737 2.507198 0.000000 9 H 2.132532 4.302450 2.458435 0.000000 10 H 3.032029 2.661471 3.999642 4.363854 0.000000 11 H 3.449453 2.436068 4.240246 4.943973 1.771300 12 H 2.153499 4.340209 4.943981 4.240265 2.368864 13 H 2.126746 3.865256 4.363854 3.999649 3.056853 14 H 1.086872 5.009572 4.302466 2.507222 3.865267 11 12 13 14 11 H 0.000000 12 H 2.643867 0.000000 13 H 2.368860 1.771301 0.000000 14 H 4.340207 2.436078 2.661463 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 -1.271167 0.728046 0.080376 2 6 0 -1.271307 -0.727805 -0.080373 3 6 0 -0.121092 -1.418981 -0.048786 4 6 0 1.202053 -0.747979 0.184595 5 6 0 1.202205 0.747746 -0.184593 6 6 0 -0.120809 1.419009 0.048786 7 1 0 -0.087897 -2.499695 -0.159428 8 1 0 -2.235714 -1.208007 -0.226240 9 1 0 -2.235486 1.208431 0.226233 10 1 0 1.462033 -0.866233 1.259356 11 1 0 2.001352 -1.266427 -0.379694 12 1 0 2.001609 1.266035 0.379694 13 1 0 1.462206 0.865947 -1.259355 14 1 0 -0.087402 2.499721 0.159406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833725 5.0087326 2.6463163 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402157969902 1.375807842688 0.151888541760 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 -2.402157969902 1.375807842688 0.151888541760 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 -2.402157969902 1.375807842688 0.151888541760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402157969902 1.375807842688 0.151888541760 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402421503115 -1.375351836982 -0.151883044375 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 -2.402421503115 -1.375351836982 -0.151883044375 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 -2.402421503115 -1.375351836982 -0.151883044375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402421503115 -1.375351836982 -0.151883044375 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228831369828 -2.681484676906 -0.092192265016 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 -0.228831369828 -2.681484676906 -0.092192265016 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 -0.228831369828 -2.681484676906 -0.092192265016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228831369828 -2.681484676906 -0.092192265016 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.271551434439 -1.413474928293 0.348833909603 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 2.271551434439 -1.413474928293 0.348833909603 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 2.271551434439 -1.413474928293 0.348833909603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.271551434439 -1.413474928293 0.348833909603 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271837823227 1.413035691146 -0.348830301944 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 2.271837823227 1.413035691146 -0.348830301944 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 2.271837823227 1.413035691146 -0.348830301944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271837823227 1.413035691146 -0.348830301944 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.228295185419 2.681539189704 0.092192093222 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 -0.228295185419 2.681539189704 0.092192093222 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 -0.228295185419 2.681539189704 0.092192093222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.228295185419 2.681539189704 0.092192093222 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.166101089388 -4.723738313791 -0.301275343810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.166101089388 -4.723738313791 -0.301275343810 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -0.166101089388 -4.723738313791 -0.301275343810 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -4.224886878055 -2.282801558894 -0.427531726201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -4.224886878055 -2.282801558894 -0.427531726201 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -4.224886878055 -2.282801558894 -0.427531726201 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -4.224456519524 2.283604477195 0.427518326324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -4.224456519524 2.283604477195 0.427518326324 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -4.224456519524 2.283604477195 0.427518326324 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 2.762841904018 -1.636943768593 2.379837857910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 2.762841904018 -1.636943768593 2.379837857910 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 2.762841904018 -1.636943768593 2.379837857910 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.782007206876 -2.393199468371 -0.717517760197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.782007206876 -2.393199468371 -0.717517760197 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.782007206876 -2.393199468371 -0.717517760197 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 3.782492887909 2.392460152429 0.717517588403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 3.782492887909 2.392460152429 0.717517588403 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 3.782492887909 2.392460152429 0.717517588403 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.763169037712 1.636402043501 -2.379836139977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.763169037712 1.636402043501 -2.379836139977 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.763169037712 1.636402043501 -2.379836139977 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.165165925965 4.723788748382 0.301233598042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.165165925965 4.723788748382 0.301233598042 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.165165925965 4.723788748382 0.301233598042 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3742515149 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= 130 RedAO= T EigKep= 1.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37452126. 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) = -233.429426268 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) (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 -- -10.18684 -10.18664 -10.18109 -10.18109 -10.17852 Alpha occ. eigenvalues -- -10.17820 -0.83060 -0.73579 -0.73550 -0.61206 Alpha occ. eigenvalues -- -0.58415 -0.49927 -0.47744 -0.44011 -0.41910 Alpha occ. eigenvalues -- -0.40793 -0.38344 -0.36296 -0.32876 -0.31133 Alpha occ. eigenvalues -- -0.30106 -0.20367 Alpha virt. eigenvalues -- -0.01813 0.08763 0.09715 0.13402 0.13671 Alpha virt. eigenvalues -- 0.14997 0.16825 0.17455 0.19443 0.21572 Alpha virt. eigenvalues -- 0.23570 0.26160 0.26562 0.34496 0.42252 Alpha virt. eigenvalues -- 0.48019 0.49826 0.52714 0.54620 0.58278 Alpha virt. eigenvalues -- 0.58416 0.60337 0.60915 0.63563 0.64524 Alpha virt. eigenvalues -- 0.64565 0.65796 0.71068 0.72487 0.76088 Alpha virt. eigenvalues -- 0.81726 0.83141 0.83847 0.85369 0.85629 Alpha virt. eigenvalues -- 0.89059 0.89298 0.92080 0.92372 0.96389 Alpha virt. eigenvalues -- 1.01292 1.05673 1.06291 1.16465 1.22998 Alpha virt. eigenvalues -- 1.32077 1.33080 1.35703 1.40055 1.42432 Alpha virt. eigenvalues -- 1.51591 1.51750 1.69385 1.70029 1.76011 Alpha virt. eigenvalues -- 1.82007 1.82920 1.84974 1.86504 1.89474 Alpha virt. eigenvalues -- 1.90810 1.94811 1.99752 2.03437 2.03669 Alpha virt. eigenvalues -- 2.07047 2.12508 2.16724 2.17362 2.24267 Alpha virt. eigenvalues -- 2.30651 2.32141 2.34194 2.38923 2.40323 Alpha virt. eigenvalues -- 2.44494 2.45797 2.47212 2.48168 2.51558 Alpha virt. eigenvalues -- 2.51779 2.55680 2.60140 2.63316 2.67237 Alpha virt. eigenvalues -- 2.67659 2.71657 2.79372 2.81154 2.87733 Alpha virt. eigenvalues -- 2.89330 3.01409 3.04349 3.22568 3.25266 Alpha virt. eigenvalues -- 3.27057 3.27829 3.31353 3.43624 3.44077 Alpha virt. eigenvalues -- 3.52954 3.78539 4.14865 4.22847 4.31044 Alpha virt. eigenvalues -- 4.50177 4.53546 4.77642 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18684 -10.18664 -10.18109 -10.18109 -10.17852 1 1 C 1S 0.00045 -0.00097 0.13824 -0.06214 0.69472 2 2S -0.00013 -0.00018 0.00629 -0.00288 0.03449 3 2PX -0.00010 0.00001 -0.00029 0.00015 0.00006 4 2PY 0.00000 0.00005 -0.00011 0.00018 0.00009 5 2PZ 0.00000 -0.00005 0.00002 0.00001 0.00001 6 3S 0.00041 0.00289 0.00347 -0.00280 -0.00825 7 3PX 0.00015 0.00129 0.00234 -0.00182 -0.00142 8 3PY 0.00038 -0.00167 0.00029 -0.00004 -0.00065 9 3PZ 0.00000 -0.00015 -0.00024 0.00011 0.00012 10 4XX -0.00003 -0.00004 -0.00157 0.00072 -0.00641 11 4YY 0.00002 -0.00002 -0.00157 0.00070 -0.00680 12 4ZZ -0.00011 -0.00005 -0.00150 0.00065 -0.00677 13 4XY 0.00005 0.00000 -0.00005 -0.00003 0.00002 14 4XZ -0.00001 0.00002 0.00001 0.00001 -0.00006 15 4YZ 0.00001 -0.00001 -0.00001 0.00001 -0.00001 16 2 C 1S 0.00045 0.00097 0.07761 0.13022 0.69071 17 2S -0.00013 0.00018 0.00350 0.00597 0.03429 18 2PX -0.00010 -0.00001 -0.00015 -0.00029 0.00006 19 2PY 0.00000 0.00005 -0.00001 0.00021 -0.00010 20 2PZ 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 21 3S 0.00041 -0.00289 0.00124 0.00428 -0.00815 22 3PX 0.00015 -0.00129 0.00087 0.00284 -0.00140 23 3PY -0.00038 -0.00167 -0.00021 -0.00020 0.00067 24 3PZ 0.00000 -0.00015 0.00014 0.00023 -0.00012 25 4XX -0.00003 0.00004 -0.00087 -0.00149 -0.00638 26 4YY 0.00002 0.00002 -0.00088 -0.00148 -0.00676 27 4ZZ -0.00011 0.00005 -0.00086 -0.00140 -0.00673 28 4XY -0.00005 0.00000 0.00006 0.00000 -0.00002 29 4XZ 0.00001 0.00002 -0.00001 0.00000 0.00006 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00001 31 3 C 1S 0.01534 0.01629 0.45175 0.87061 -0.11326 32 2S 0.00048 0.00061 0.02240 0.04333 -0.00609 33 2PX -0.00015 -0.00007 0.00005 0.00015 0.00021 34 2PY -0.00013 -0.00001 0.00002 0.00007 -0.00017 35 2PZ 0.00000 -0.00003 0.00000 0.00004 -0.00002 36 3S 0.00320 0.00532 -0.00639 -0.01393 0.00521 37 3PX 0.00201 0.00188 0.00001 0.00001 -0.00118 38 3PY 0.00134 0.00228 -0.00104 -0.00267 0.00164 39 3PZ 0.00025 0.00041 -0.00024 -0.00029 0.00011 40 4XX -0.00044 -0.00041 -0.00413 -0.00806 0.00085 41 4YY -0.00025 -0.00026 -0.00414 -0.00796 0.00085 42 4ZZ -0.00034 -0.00025 -0.00436 -0.00832 0.00095 43 4XY -0.00009 -0.00012 -0.00010 -0.00015 0.00003 44 4XZ -0.00003 -0.00006 -0.00001 0.00004 -0.00001 45 4YZ -0.00004 0.00005 0.00001 0.00004 -0.00001 46 4 C 1S 0.70134 0.70275 -0.00978 -0.02029 0.00202 47 2S 0.03515 0.03575 -0.00064 -0.00114 0.00005 48 2PX -0.00001 0.00002 0.00013 0.00015 0.00005 49 2PY -0.00006 0.00001 -0.00006 0.00011 0.00001 50 2PZ 0.00005 0.00001 -0.00005 0.00008 -0.00002 51 3S -0.01080 -0.01938 0.00131 0.00430 -0.00060 52 3PX 0.00108 0.00181 -0.00104 -0.00194 0.00025 53 3PY 0.00114 -0.00233 0.00003 -0.00002 -0.00001 54 3PZ -0.00014 0.00099 0.00043 -0.00070 0.00016 55 4XX -0.00633 -0.00611 -0.00009 -0.00012 0.00003 56 4YY -0.00657 -0.00600 -0.00004 -0.00005 0.00001 57 4ZZ -0.00620 -0.00597 -0.00003 0.00006 -0.00005 58 4XY -0.00009 -0.00005 -0.00009 -0.00014 0.00004 59 4XZ -0.00003 -0.00006 -0.00002 -0.00004 0.00002 60 4YZ 0.00010 -0.00001 -0.00004 -0.00003 0.00001 61 5 C 1S 0.70256 -0.70152 -0.01966 0.01101 0.00203 62 2S 0.03521 -0.03569 -0.00118 0.00057 0.00005 63 2PX -0.00001 -0.00002 0.00019 -0.00004 0.00005 64 2PY 0.00006 0.00001 -0.00001 0.00013 -0.00001 65 2PZ -0.00005 0.00001 -0.00001 0.00010 0.00002 66 3S -0.01084 0.01936 0.00354 -0.00277 -0.00062 67 3PX 0.00108 -0.00180 -0.00196 0.00099 0.00026 68 3PY -0.00113 -0.00233 -0.00002 -0.00003 0.00001 69 3PZ 0.00013 0.00100 0.00005 -0.00082 -0.00016 70 4XX -0.00634 0.00609 -0.00014 0.00005 0.00003 71 4YY -0.00658 0.00598 -0.00006 0.00002 0.00001 72 4ZZ -0.00621 0.00595 0.00002 -0.00007 -0.00005 73 4XY 0.00009 -0.00005 0.00015 -0.00007 -0.00004 74 4XZ 0.00003 -0.00006 0.00004 -0.00002 -0.00002 75 4YZ 0.00010 0.00001 -0.00005 0.00000 0.00001 76 6 C 1S 0.01537 -0.01627 0.86938 -0.45414 -0.11381 77 2S 0.00048 -0.00061 0.04320 -0.02264 -0.00612 78 2PX -0.00015 0.00007 0.00013 -0.00009 0.00021 79 2PY 0.00013 -0.00001 -0.00005 0.00005 0.00017 80 2PZ 0.00000 -0.00003 -0.00002 0.00003 0.00002 81 3S 0.00321 -0.00531 -0.01322 0.00775 0.00526 82 3PX 0.00202 -0.00188 0.00002 0.00000 -0.00119 83 3PY -0.00134 0.00228 0.00238 -0.00159 -0.00166 84 3PZ -0.00025 0.00041 0.00036 -0.00010 -0.00011 85 4XX -0.00044 0.00041 -0.00801 0.00423 0.00086 86 4YY -0.00025 0.00026 -0.00796 0.00415 0.00085 87 4ZZ -0.00034 0.00025 -0.00835 0.00432 0.00096 88 4XY 0.00009 -0.00012 0.00016 -0.00007 -0.00003 89 4XZ 0.00003 -0.00006 -0.00002 0.00003 0.00001 90 4YZ -0.00004 -0.00005 0.00003 -0.00002 -0.00001 91 7 H 1S -0.00006 -0.00004 -0.00024 -0.00047 0.00008 92 2S 0.00040 0.00032 0.00061 0.00106 0.00018 93 3PX -0.00005 -0.00007 -0.00002 -0.00002 -0.00001 94 3PY 0.00003 -0.00001 -0.00012 -0.00023 0.00010 95 3PZ 0.00001 0.00000 -0.00001 -0.00002 0.00001 96 8 H 1S -0.00003 -0.00007 -0.00004 -0.00001 -0.00038 97 2S 0.00012 -0.00041 0.00038 0.00069 0.00103 98 3PX 0.00002 -0.00001 0.00002 0.00005 -0.00012 99 3PY 0.00002 0.00002 0.00004 0.00001 -0.00010 100 3PZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 101 9 H 1S -0.00003 0.00007 -0.00004 -0.00001 -0.00038 102 2S 0.00012 0.00041 0.00070 -0.00035 0.00103 103 3PX 0.00002 0.00001 0.00005 -0.00002 -0.00012 104 3PY -0.00002 0.00002 -0.00004 -0.00002 0.00010 105 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 106 10 H 1S -0.00012 0.00019 -0.00015 -0.00013 0.00000 107 2S 0.00199 0.00175 -0.00001 0.00062 -0.00010 108 3PX -0.00001 -0.00001 -0.00001 -0.00007 0.00003 109 3PY 0.00003 0.00000 -0.00007 -0.00003 0.00001 110 3PZ 0.00015 0.00021 -0.00005 -0.00008 0.00000 111 11 H 1S -0.00012 0.00012 0.00006 -0.00009 0.00003 112 2S 0.00165 0.00194 0.00048 0.00005 0.00009 113 3PX 0.00010 0.00008 -0.00006 -0.00003 -0.00002 114 3PY -0.00007 -0.00006 0.00002 -0.00002 0.00000 115 3PZ -0.00011 -0.00016 0.00002 0.00006 0.00000 116 12 H 1S -0.00012 -0.00012 -0.00001 0.00011 0.00003 117 2S 0.00165 -0.00194 0.00042 0.00024 0.00009 118 3PX 0.00010 -0.00008 -0.00006 -0.00001 -0.00002 119 3PY 0.00007 -0.00006 0.00000 -0.00003 0.00000 120 3PZ 0.00011 -0.00016 -0.00005 0.00004 0.00000 121 13 H 1S -0.00012 -0.00019 -0.00020 0.00003 0.00001 122 2S 0.00199 -0.00175 0.00035 -0.00051 -0.00010 123 3PX -0.00001 0.00001 -0.00004 0.00005 0.00003 124 3PY -0.00003 0.00000 0.00007 0.00001 -0.00001 125 3PZ -0.00015 0.00021 0.00009 -0.00004 0.00000 126 14 H 1S -0.00006 0.00004 -0.00047 0.00024 0.00008 127 2S 0.00040 -0.00031 0.00111 -0.00051 0.00019 128 3PX -0.00005 0.00007 -0.00003 0.00001 -0.00001 129 3PY -0.00003 -0.00001 0.00023 -0.00012 -0.00010 130 3PZ -0.00001 0.00000 0.00002 -0.00002 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17820 -0.83060 -0.73579 -0.73550 -0.61206 1 1 C 1S -0.69288 -0.09464 0.10664 -0.07171 -0.08189 2 2S -0.03494 0.18095 -0.20813 0.14216 0.16647 3 2PX -0.00012 0.05508 -0.00063 0.06496 0.01526 4 2PY 0.00025 -0.02215 0.04185 0.08178 0.09897 5 2PZ 0.00002 -0.00634 0.00508 0.00043 0.01292 6 3S 0.01784 0.11494 -0.15071 0.09232 0.12589 7 3PX 0.00432 0.00549 0.00505 -0.00767 -0.02168 8 3PY -0.00319 -0.00501 0.00870 0.01639 0.02450 9 3PZ -0.00059 -0.00045 0.00095 0.00131 0.00539 10 4XX 0.00604 0.00065 0.00489 0.00464 0.00032 11 4YY 0.00601 0.00231 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112 2S -0.00708 -0.02366 0.00012 0.00006 0.00009 113 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 3PZ 0.00010 0.00033 0.00000 0.00000 0.00001 116 12 H 1S -0.00003 -0.00166 0.00000 0.00000 0.00000 117 2S -0.00132 -0.00709 0.00000 -0.00003 -0.00001 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 122 2S 0.00046 0.00564 0.00000 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21761 112 2S 0.12150 0.17381 113 3PX 0.00000 0.00000 0.00030 114 3PY 0.00000 0.00000 0.00000 0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 116 12 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 117 2S 0.00013 0.00122 0.00000 -0.00003 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00003 -0.00132 0.00000 0.00000 0.00000 122 2S -0.00166 -0.00709 -0.00001 -0.00003 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 125 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21761 117 2S 0.12150 0.17381 118 3PX 0.00000 0.00000 0.00030 119 3PY 0.00000 0.00000 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 121 13 H 1S -0.00041 -0.00708 0.00000 0.00000 0.00010 122 2S -0.00752 -0.02366 -0.00006 -0.00003 0.00033 123 3PX 0.00002 0.00012 0.00000 0.00000 0.00000 124 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 125 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 126 14 H 1S -0.00001 -0.00083 0.00000 0.00000 0.00000 127 2S -0.00075 -0.00333 -0.00004 -0.00001 0.00000 128 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21592 122 2S 0.12146 0.18028 123 3PX 0.00000 0.00000 0.00017 124 3PY 0.00000 0.00000 0.00000 0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 126 14 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000 127 2S 0.00014 0.00187 -0.00001 -0.00002 0.00000 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.22094 127 2S 0.12114 0.17230 128 3PX 0.00000 0.00000 0.00013 129 3PY 0.00000 0.00000 0.00000 0.00052 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71012 3 2PX 0.75754 4 2PY 0.73319 5 2PZ 0.57717 6 3S 0.49927 7 3PX 0.18514 8 3PY 0.19128 9 3PZ 0.43109 10 4XX 0.00062 11 4YY -0.00070 12 4ZZ -0.02400 13 4XY 0.01131 14 4XZ 0.00385 15 4YZ 0.00522 16 2 C 1S 1.99188 17 2S 0.71012 18 2PX 0.75754 19 2PY 0.73320 20 2PZ 0.57717 21 3S 0.49926 22 3PX 0.18514 23 3PY 0.19126 24 3PZ 0.43109 25 4XX 0.00062 26 4YY -0.00070 27 4ZZ -0.02400 28 4XY 0.01131 29 4XZ 0.00385 30 4YZ 0.00522 31 3 C 1S 1.99190 32 2S 0.70989 33 2PX 0.74662 34 2PY 0.73517 35 2PZ 0.56586 36 3S 0.52582 37 3PX 0.17246 38 3PY 0.22275 39 3PZ 0.41611 40 4XX 0.00081 41 4YY 0.00035 42 4ZZ -0.02403 43 4XY 0.00982 44 4XZ 0.00674 45 4YZ 0.00192 46 4 C 1S 1.99216 47 2S 0.68505 48 2PX 0.70446 49 2PY 0.69282 50 2PZ 0.70416 51 3S 0.58894 52 3PX 0.28066 53 3PY 0.24185 54 3PZ 0.31986 55 4XX -0.00540 56 4YY -0.00453 57 4ZZ -0.00714 58 4XY 0.00928 59 4XZ 0.00653 60 4YZ 0.00507 61 5 C 1S 1.99216 62 2S 0.68505 63 2PX 0.70446 64 2PY 0.69282 65 2PZ 0.70416 66 3S 0.58894 67 3PX 0.28067 68 3PY 0.24184 69 3PZ 0.31986 70 4XX -0.00540 71 4YY -0.00453 72 4ZZ -0.00714 73 4XY 0.00928 74 4XZ 0.00653 75 4YZ 0.00507 76 6 C 1S 1.99190 77 2S 0.70989 78 2PX 0.74663 79 2PY 0.73516 80 2PZ 0.56586 81 3S 0.52582 82 3PX 0.17247 83 3PY 0.22275 84 3PZ 0.41611 85 4XX 0.00081 86 4YY 0.00035 87 4ZZ -0.02403 88 4XY 0.00982 89 4XZ 0.00674 90 4YZ 0.00192 91 7 H 1S 0.53782 92 2S 0.36771 93 3PX 0.00204 94 3PY 0.00799 95 3PZ 0.00287 96 8 H 1S 0.53834 97 2S 0.37027 98 3PX 0.00677 99 3PY 0.00321 100 3PZ 0.00289 101 9 H 1S 0.53834 102 2S 0.37027 103 3PX 0.00677 104 3PY 0.00321 105 3PZ 0.00289 106 10 H 1S 0.52697 107 2S 0.35181 108 3PX 0.00260 109 3PY 0.00220 110 3PZ 0.00690 111 11 H 1S 0.53068 112 2S 0.35832 113 3PX 0.00487 114 3PY 0.00323 115 3PZ 0.00358 116 12 H 1S 0.53068 117 2S 0.35832 118 3PX 0.00487 119 3PY 0.00322 120 3PZ 0.00358 121 13 H 1S 0.52697 122 2S 0.35181 123 3PX 0.00260 124 3PY 0.00220 125 3PZ 0.00690 126 14 H 1S 0.53782 127 2S 0.36771 128 3PX 0.00204 129 3PY 0.00799 130 3PZ 0.00287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783349 0.430841 -0.036862 -0.027433 -0.036219 0.662808 2 C 0.430841 4.783337 0.662814 -0.036220 -0.027432 -0.036862 3 C -0.036862 0.662814 4.889044 0.373220 -0.029863 -0.038088 4 C -0.027433 -0.036220 0.373220 4.938258 0.364051 -0.029864 5 C -0.036219 -0.027432 -0.029863 0.364051 4.938258 0.373219 6 C 0.662808 -0.036862 -0.038088 -0.029864 0.373219 4.889052 7 H 0.005150 -0.033485 0.370922 -0.053688 0.004250 0.000292 8 H -0.047556 0.371917 -0.047848 0.006192 -0.000048 0.006207 9 H 0.371916 -0.047556 0.006208 -0.000048 0.006192 -0.047847 10 H 0.003074 -0.006003 -0.042276 0.369706 -0.035476 0.001298 11 H 0.000812 0.002583 -0.030259 0.373153 -0.032332 0.003589 12 H 0.002583 0.000812 0.003589 -0.032332 0.373153 -0.030259 13 H -0.006003 0.003074 0.001298 -0.035476 0.369706 -0.042276 14 H -0.033485 0.005149 0.000292 0.004250 -0.053688 0.370922 7 8 9 10 11 12 1 C 0.005150 -0.047556 0.371916 0.003074 0.000812 0.002583 2 C -0.033485 0.371917 -0.047556 -0.006003 0.002583 0.000812 3 C 0.370922 -0.047848 0.006208 -0.042276 -0.030259 0.003589 4 C -0.053688 0.006192 -0.000048 0.369706 0.373153 -0.032332 5 C 0.004250 -0.000048 0.006192 -0.035476 -0.032332 0.373153 6 C 0.000292 0.006207 -0.047847 0.001298 0.003589 -0.030259 7 H 0.636387 -0.008103 -0.000175 0.002088 -0.005014 -0.000160 8 H -0.008103 0.647547 -0.006349 -0.000179 -0.000150 0.000009 9 H -0.000175 -0.006349 0.647546 0.000013 0.000009 -0.000150 10 H 0.002088 -0.000179 0.000013 0.639847 -0.037955 -0.010178 11 H -0.005014 -0.000150 0.000009 -0.037955 0.635155 0.001415 12 H -0.000160 0.000009 -0.000150 -0.010178 0.001415 0.635155 13 H -0.000042 0.000013 -0.000179 0.006561 -0.010178 -0.037955 14 H 0.000012 -0.000175 -0.008102 -0.000042 -0.000160 -0.005014 13 14 1 C -0.006003 -0.033485 2 C 0.003074 0.005149 3 C 0.001298 0.000292 4 C -0.035476 0.004250 5 C 0.369706 -0.053688 6 C -0.042276 0.370922 7 H -0.000042 0.000012 8 H 0.000013 -0.000175 9 H -0.000179 -0.008102 10 H 0.006561 -0.000042 11 H -0.010178 -0.000160 12 H -0.037955 -0.005014 13 H 0.639848 0.002088 14 H 0.002088 0.636385 Mulliken charges: 1 1 C -0.072976 2 C -0.072971 3 C -0.082190 4 C -0.213772 5 C -0.213772 6 C -0.082191 7 H 0.081564 8 H 0.078520 9 H 0.078520 10 H 0.109521 11 H 0.099331 12 H 0.099331 13 H 0.109521 14 H 0.081565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005544 2 C 0.005548 3 C -0.000626 4 C -0.004921 5 C -0.004920 6 C -0.000626 Electronic spatial extent (au): = 510.9321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4432 Y= 0.0000 Z= 0.0000 Tot= 0.4432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1928 YY= -34.8022 ZZ= -38.5144 XY= 0.0000 XZ= 0.0001 YZ= 0.3858 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6437 YY= 1.0343 ZZ= -2.6779 XY= 0.0000 XZ= 0.0001 YZ= 0.3858 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4598 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.7248 XXY= 0.0006 XXZ= -0.0001 XZZ= 2.9474 YZZ= -0.0004 YYZ= 0.0000 XYZ= -0.4225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.3661 YYYY= -299.2834 ZZZZ= -58.2730 XXXY= -0.0005 XXXZ= 0.0009 YYYX= 0.0011 YYYZ= 3.7224 ZZZX= -0.0001 ZZZY= -1.6308 XXYY= -104.1865 XXZZ= -65.2060 YYZZ= -66.7344 XXYZ= 2.9142 YYXZ= -0.0002 ZZXY= -0.0003 N-N= 2.183742515149D+02 E-N=-9.765633711425D+02 KE= 2.310801114358D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186843 15.882892 2 O -10.186643 15.888779 3 O -10.181090 15.878952 4 O -10.181087 15.879384 5 O -10.178521 15.879103 6 O -10.178200 15.886735 7 O -0.830600 1.427994 8 O -0.735786 1.484757 9 O -0.735495 1.575410 10 O -0.612062 1.439373 11 O -0.584147 1.403065 12 O -0.499269 0.932322 13 O -0.477439 1.207786 14 O -0.440105 1.000663 15 O -0.419100 1.377574 16 O -0.407930 1.204025 17 O -0.383439 1.200758 18 O -0.362959 1.062764 19 O -0.328762 1.373300 20 O -0.311326 1.338770 21 O -0.301057 1.025790 22 O -0.203668 1.189859 23 V -0.018129 1.266381 24 V 0.087635 1.139356 25 V 0.097153 1.091740 26 V 0.134019 0.913302 27 V 0.136705 1.043979 28 V 0.149972 1.001921 29 V 0.168251 1.269044 30 V 0.174551 1.230821 31 V 0.194429 1.177439 32 V 0.215718 1.084982 33 V 0.235696 1.429496 34 V 0.261597 1.657386 35 V 0.265615 1.440792 36 V 0.344956 1.426692 37 V 0.422519 1.866577 38 V 0.480187 1.510604 39 V 0.498265 1.704443 40 V 0.527140 1.944276 41 V 0.546201 1.770285 42 V 0.582784 2.164934 43 V 0.584164 1.952521 44 V 0.603372 2.157021 45 V 0.609155 2.057523 46 V 0.635631 2.116366 47 V 0.645243 1.959007 48 V 0.645646 2.471424 49 V 0.657955 2.296544 50 V 0.710678 2.261453 51 V 0.724870 2.220074 52 V 0.760881 2.543646 53 V 0.817261 2.522224 54 V 0.831410 2.581554 55 V 0.838471 2.407350 56 V 0.853689 2.576735 57 V 0.856285 2.483634 58 V 0.890592 2.350058 59 V 0.892975 2.570314 60 V 0.920797 2.552508 61 V 0.923717 2.488751 62 V 0.963887 2.458132 63 V 1.012917 2.044401 64 V 1.056726 2.228522 65 V 1.062911 2.170225 66 V 1.164646 2.272828 67 V 1.229983 2.288923 68 V 1.320772 2.428093 69 V 1.330799 2.324668 70 V 1.357032 2.391034 71 V 1.400552 2.458603 72 V 1.424325 2.534976 73 V 1.515909 2.564976 74 V 1.517500 2.571864 75 V 1.693852 2.707923 76 V 1.700291 2.963655 77 V 1.760111 2.892500 78 V 1.820067 2.954471 79 V 1.829196 2.884181 80 V 1.849745 3.125141 81 V 1.865040 3.091360 82 V 1.894738 2.950466 83 V 1.908102 3.323525 84 V 1.948109 3.270211 85 V 1.997521 3.053197 86 V 2.034371 3.322930 87 V 2.036691 3.186566 88 V 2.070472 3.270430 89 V 2.125082 3.258168 90 V 2.167239 3.365758 91 V 2.173624 3.251553 92 V 2.242667 3.148016 93 V 2.306511 3.400545 94 V 2.321413 3.647918 95 V 2.341936 3.332583 96 V 2.389230 3.289272 97 V 2.403228 3.559488 98 V 2.444935 3.415816 99 V 2.457967 3.451993 100 V 2.472124 3.781624 101 V 2.481682 3.793979 102 V 2.515583 3.860933 103 V 2.517786 3.615576 104 V 2.556798 3.805410 105 V 2.601400 3.611294 106 V 2.633165 3.714863 107 V 2.672370 3.862017 108 V 2.676588 3.833014 109 V 2.716567 3.805531 110 V 2.793718 3.774188 111 V 2.811540 4.110478 112 V 2.877330 4.130966 113 V 2.893297 4.053069 114 V 3.014087 4.436725 115 V 3.043487 4.639132 116 V 3.225682 4.914629 117 V 3.252657 4.873293 118 V 3.270568 4.883604 119 V 3.278286 4.841366 120 V 3.313526 4.960962 121 V 3.436240 5.130785 122 V 3.440773 5.010244 123 V 3.529538 5.307015 124 V 3.785389 5.746365 125 V 4.148645 10.065952 126 V 4.228470 10.108413 127 V 4.310436 9.931803 128 V 4.501768 10.064644 129 V 4.535456 10.042534 130 V 4.776422 10.236344 Total kinetic energy from orbitals= 2.310801114358D+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 -0.000970921 -0.000101563 0.001553595 2 6 -0.000959894 0.000092691 -0.001553909 3 6 0.001437730 0.004857587 -0.003790928 4 6 -0.008647610 0.000111890 0.004621979 5 6 -0.008646566 -0.000109835 -0.004621872 6 6 0.001449543 -0.004850754 0.003790439 7 1 0.004439073 0.000868305 0.000372470 8 1 -0.001764506 0.003139189 0.000478376 9 1 -0.001766443 -0.003139106 -0.000478302 10 1 0.000656297 -0.000032305 -0.005540380 11 1 0.004838241 -0.002490275 0.004877956 12 1 0.004839200 0.002489667 -0.004877968 13 1 0.000656163 0.000031995 0.005540455 14 1 0.004439692 -0.000867487 -0.000371910 ------------------------------------------------------------------- Cartesian Forces: Max 0.008647610 RMS 0.003504107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144825 RMS 0.002457623 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 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27767 0.31023 0.31651 Eigenvalues --- 0.32383 0.32383 0.32889 0.32889 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35488 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.22874884D-03 EMin= 5.33597331D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02486891 RMS(Int)= 0.00052138 Iteration 2 RMS(Cart)= 0.00053720 RMS(Int)= 0.00025494 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00382 0.00000 0.01168 0.01176 2.77964 R2 2.53657 -0.00215 0.00000 -0.00340 -0.00334 2.53323 R3 2.05447 -0.00024 0.00000 -0.00069 -0.00069 2.05378 R4 2.53654 -0.00214 0.00000 -0.00337 -0.00331 2.53323 R5 2.05447 -0.00024 0.00000 -0.00069 -0.00069 2.05378 R6 2.83800 0.00557 0.00000 0.01648 0.01648 2.85449 R7 2.05389 0.00069 0.00000 0.00195 0.00195 2.05584 R8 2.91134 0.00311 0.00000 0.00958 0.00940 2.92074 R9 2.10150 -0.00551 0.00000 -0.01690 -0.01690 2.08459 R10 2.09247 -0.00714 0.00000 -0.02158 -0.02158 2.07090 R11 2.83800 0.00557 0.00000 0.01649 0.01648 2.85449 R12 2.09247 -0.00714 0.00000 -0.02158 -0.02158 2.07090 R13 2.10150 -0.00551 0.00000 -0.01690 -0.01690 2.08459 R14 2.05389 0.00069 0.00000 0.00194 0.00194 2.05583 A1 2.10500 0.00169 0.00000 0.00544 0.00532 2.11031 A2 2.04186 0.00282 0.00000 0.01990 0.01976 2.06162 A3 2.13633 -0.00451 0.00000 -0.02527 -0.02539 2.11093 A4 2.10500 0.00169 0.00000 0.00544 0.00532 2.11032 A5 2.04186 0.00282 0.00000 0.01989 0.01975 2.06161 A6 2.13632 -0.00451 0.00000 -0.02526 -0.02539 2.11093 A7 2.12770 -0.00201 0.00000 -0.01456 -0.01483 2.11287 A8 2.13624 -0.00351 0.00000 -0.02114 -0.02129 2.11495 A9 2.01881 0.00550 0.00000 0.03461 0.03438 2.05319 A10 1.97863 0.00004 0.00000 -0.00596 -0.00647 1.97216 A11 1.88457 0.00046 0.00000 0.00605 0.00639 1.89096 A12 1.92579 -0.00075 0.00000 -0.00324 -0.00324 1.92256 A13 1.91221 0.00021 0.00000 0.00648 0.00646 1.91866 A14 1.90962 0.00072 0.00000 0.00654 0.00684 1.91646 A15 1.84832 -0.00074 0.00000 -0.01013 -0.01021 1.83811 A16 1.97863 0.00004 0.00000 -0.00595 -0.00647 1.97216 A17 1.90962 0.00072 0.00000 0.00653 0.00683 1.91646 A18 1.91220 0.00021 0.00000 0.00648 0.00646 1.91866 A19 1.92580 -0.00075 0.00000 -0.00325 -0.00324 1.92256 A20 1.88456 0.00046 0.00000 0.00605 0.00639 1.89096 A21 1.84832 -0.00074 0.00000 -0.01013 -0.01021 1.83811 A22 2.12769 -0.00201 0.00000 -0.01455 -0.01482 2.11287 A23 2.13624 -0.00351 0.00000 -0.02114 -0.02129 2.11495 A24 2.01881 0.00550 0.00000 0.03462 0.03438 2.05319 D1 0.18592 0.00064 0.00000 0.02410 0.02437 0.21029 D2 -2.95324 -0.00002 0.00000 -0.00506 -0.00509 -2.95832 D3 -2.95325 -0.00002 0.00000 -0.00505 -0.00508 -2.95833 D4 0.19078 -0.00067 0.00000 -0.03421 -0.03453 0.15624 D5 0.02731 -0.00014 0.00000 -0.00120 -0.00132 0.02599 D6 3.13557 -0.00077 0.00000 -0.04125 -0.04049 3.09508 D7 -3.11684 0.00056 0.00000 0.02963 0.02902 -3.08782 D8 -0.00858 -0.00008 0.00000 -0.01041 -0.01015 -0.01873 D9 0.02731 -0.00014 0.00000 -0.00120 -0.00132 0.02599 D10 3.13559 -0.00077 0.00000 -0.04126 -0.04051 3.09508 D11 -3.11685 0.00056 0.00000 0.02964 0.02903 -3.08781 D12 -0.00857 -0.00008 0.00000 -0.01042 -0.01016 -0.01872 D13 -0.40861 -0.00054 0.00000 -0.03901 -0.03895 -0.44756 D14 1.71332 0.00008 0.00000 -0.03038 -0.03046 1.68286 D15 -2.55737 -0.00095 0.00000 -0.04079 -0.04077 -2.59814 D16 2.76419 0.00021 0.00000 -0.00055 -0.00014 2.76405 D17 -1.39707 0.00083 0.00000 0.00808 0.00835 -1.38872 D18 0.61543 -0.00020 0.00000 -0.00233 -0.00196 0.61347 D19 0.56969 0.00119 0.00000 0.05924 0.05952 0.62921 D20 2.72733 0.00079 0.00000 0.05571 0.05583 2.78317 D21 -1.53668 0.00042 0.00000 0.05087 0.05109 -1.48559 D22 -1.53668 0.00042 0.00000 0.05087 0.05109 -1.48559 D23 0.62096 0.00002 0.00000 0.04734 0.04741 0.66836 D24 2.64013 -0.00035 0.00000 0.04250 0.04266 2.68279 D25 2.72733 0.00079 0.00000 0.05571 0.05584 2.78317 D26 -1.39822 0.00039 0.00000 0.05218 0.05215 -1.34606 D27 0.62096 0.00002 0.00000 0.04734 0.04740 0.66836 D28 -0.40860 -0.00054 0.00000 -0.03902 -0.03896 -0.44756 D29 2.76421 0.00021 0.00000 -0.00056 -0.00016 2.76406 D30 -2.55736 -0.00095 0.00000 -0.04079 -0.04077 -2.59814 D31 0.61545 -0.00020 0.00000 -0.00234 -0.00198 0.61348 D32 1.71332 0.00008 0.00000 -0.03038 -0.03045 1.68287 D33 -1.39705 0.00083 0.00000 0.00807 0.00834 -1.38871 Item Value Threshold Converged? Maximum Force 0.007145 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.090258 0.001800 NO RMS Displacement 0.024995 0.001200 NO Predicted change in Energy=-1.166917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260313 -0.728963 0.098434 2 6 0 1.260451 0.728723 -0.098438 3 6 0 0.116754 1.427452 -0.070989 4 6 0 -1.205549 0.747703 0.195762 5 6 0 -1.205691 -0.747472 -0.195764 6 6 0 0.116483 -1.427473 0.070985 7 1 0 0.115869 2.510536 -0.173253 8 1 0 2.216086 1.226278 -0.241133 9 1 0 2.215852 -1.226702 0.241129 10 1 0 -1.441354 0.855686 1.267959 11 1 0 -2.011716 1.269784 -0.331931 12 1 0 -2.011956 -1.269398 0.331933 13 1 0 -1.441520 -0.855411 -1.267960 14 1 0 0.115395 -2.510557 0.173243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470921 0.000000 3 C 2.446744 1.340530 0.000000 4 C 2.875847 2.483560 1.510530 0.000000 5 C 2.483560 2.875844 2.548474 1.545588 0.000000 6 C 1.340529 2.446743 2.858453 2.548476 1.510530 7 H 3.446436 2.119085 1.087901 2.233808 3.515912 8 H 2.202675 1.086813 2.115802 3.482456 3.950482 9 H 1.086813 2.202677 3.398260 3.950484 3.482456 10 H 3.343338 3.030332 2.132463 1.103118 2.183606 11 H 3.858287 3.324808 2.150194 1.095871 2.176589 12 H 3.324806 3.858284 3.459299 2.176587 1.095871 13 H 3.030334 3.343338 3.012046 2.183607 1.103119 14 H 2.119083 3.446433 3.945575 3.515915 2.233809 6 7 8 9 10 6 C 0.000000 7 H 3.945576 0.000000 8 H 3.398257 2.462689 0.000000 9 H 2.115800 4.306808 2.499938 0.000000 10 H 3.012045 2.690830 3.973861 4.331961 0.000000 11 H 3.459302 2.468048 4.229001 4.942993 1.748268 12 H 2.150194 4.367007 4.942989 4.228999 2.391173 13 H 2.132464 3.866968 4.331961 3.973862 3.059205 14 H 1.087901 5.033034 4.306803 2.462684 3.866971 11 12 13 14 11 H 0.000000 12 H 2.624530 0.000000 13 H 2.391177 1.748267 0.000000 14 H 4.367010 2.468052 2.690828 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 -1.264669 0.729582 0.092240 2 6 0 -1.264586 -0.729724 -0.092239 3 6 0 -0.120782 -1.428021 -0.058857 4 6 0 1.201418 -0.745830 0.202108 5 6 0 1.201333 0.745964 -0.202107 6 6 0 -0.120944 1.428007 0.058856 7 1 0 -0.119734 -2.511934 -0.151915 8 1 0 -2.220146 -1.228618 -0.230701 9 1 0 -2.220283 1.228371 0.230702 10 1 0 1.437239 -0.844663 1.275183 11 1 0 2.007663 -1.272253 -0.321132 12 1 0 2.007518 1.272477 0.321135 13 1 0 1.437145 0.844826 -1.275182 14 1 0 -0.120020 2.511921 0.151908 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0316332 5.0300652 2.6446053 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1908800188 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= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001354 0.000000 -0.000077 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=37452126. 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) = -233.430654015 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0101 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 0.001350742 0.002772582 -0.001169579 2 6 0.001350044 -0.002772177 0.001169680 3 6 -0.001785382 0.001002454 -0.000068037 4 6 -0.000759514 -0.000961205 0.000503628 5 6 -0.000759677 0.000960870 -0.000503668 6 6 -0.001786403 -0.001002248 0.000067824 7 1 0.000985275 -0.000361553 -0.000529627 8 1 -0.000189566 0.000543156 -0.000200558 9 1 -0.000189440 -0.000542881 0.000200482 10 1 0.000753381 -0.000542569 -0.000229198 11 1 -0.000353997 -0.000381823 0.000023244 12 1 -0.000353965 0.000381710 -0.000023292 13 1 0.000753541 0.000542537 0.000229301 14 1 0.000984960 0.000361148 0.000529802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772582 RMS 0.000970260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027221 RMS 0.000508263 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= -1.23D-03 DEPred=-1.17D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5809D-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 --- 0.00507 0.01271 0.01478 0.01641 0.01993 Eigenvalues --- 0.02067 0.02348 0.03712 0.03914 0.05399 Eigenvalues --- 0.05886 0.09475 0.09525 0.09768 0.12185 Eigenvalues --- 0.13899 0.15958 0.15996 0.15997 0.20857 Eigenvalues --- 0.21239 0.21999 0.28106 0.30872 0.31013 Eigenvalues --- 0.32256 0.32383 0.32889 0.33107 0.35141 Eigenvalues --- 0.35142 0.35177 0.35189 0.37305 0.53755 Eigenvalues --- 0.56424 RFO step: Lambda=-2.39108274D-04 EMin= 5.06533737D-03 Quartic linear search produced a step of 0.11212. Iteration 1 RMS(Cart)= 0.02043570 RMS(Int)= 0.00023866 Iteration 2 RMS(Cart)= 0.00026652 RMS(Int)= 0.00007614 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77964 -0.00203 0.00132 -0.00563 -0.00425 2.77539 R2 2.53323 0.00112 -0.00037 0.00255 0.00221 2.53545 R3 2.05378 0.00011 -0.00008 0.00036 0.00028 2.05406 R4 2.53323 0.00112 -0.00037 0.00254 0.00221 2.53545 R5 2.05378 0.00011 -0.00008 0.00036 0.00028 2.05406 R6 2.85449 0.00053 0.00185 0.00104 0.00286 2.85735 R7 2.05584 -0.00031 0.00022 -0.00102 -0.00080 2.05503 R8 2.92074 -0.00145 0.00105 -0.00689 -0.00592 2.91482 R9 2.08459 -0.00044 -0.00190 -0.00111 -0.00301 2.08158 R10 2.07090 0.00007 -0.00242 0.00072 -0.00170 2.06919 R11 2.85449 0.00053 0.00185 0.00103 0.00286 2.85735 R12 2.07090 0.00007 -0.00242 0.00072 -0.00170 2.06919 R13 2.08459 -0.00044 -0.00190 -0.00111 -0.00301 2.08158 R14 2.05583 -0.00031 0.00022 -0.00102 -0.00080 2.05503 A1 2.11031 -0.00008 0.00060 -0.00141 -0.00087 2.10944 A2 2.06162 0.00064 0.00222 0.00442 0.00664 2.06826 A3 2.11093 -0.00056 -0.00285 -0.00280 -0.00564 2.10529 A4 2.11032 -0.00008 0.00060 -0.00141 -0.00088 2.10944 A5 2.06161 0.00064 0.00221 0.00443 0.00664 2.06826 A6 2.11093 -0.00056 -0.00285 -0.00280 -0.00564 2.10529 A7 2.11287 0.00011 -0.00166 -0.00201 -0.00383 2.10904 A8 2.11495 -0.00113 -0.00239 -0.00582 -0.00816 2.10679 A9 2.05319 0.00103 0.00385 0.00780 0.01168 2.06487 A10 1.97216 -0.00008 -0.00073 -0.00598 -0.00701 1.96515 A11 1.89096 0.00001 0.00072 -0.00141 -0.00061 1.89034 A12 1.92256 0.00034 -0.00036 0.00660 0.00631 1.92887 A13 1.91866 -0.00010 0.00072 -0.00205 -0.00130 1.91736 A14 1.91646 -0.00040 0.00077 -0.00192 -0.00102 1.91543 A15 1.83811 0.00026 -0.00114 0.00559 0.00440 1.84251 A16 1.97216 -0.00008 -0.00073 -0.00598 -0.00701 1.96515 A17 1.91646 -0.00040 0.00077 -0.00192 -0.00102 1.91543 A18 1.91866 -0.00010 0.00072 -0.00205 -0.00130 1.91736 A19 1.92256 0.00034 -0.00036 0.00660 0.00631 1.92887 A20 1.89096 0.00001 0.00072 -0.00141 -0.00061 1.89034 A21 1.83811 0.00026 -0.00114 0.00559 0.00440 1.84251 A22 2.11287 0.00011 -0.00166 -0.00201 -0.00383 2.10904 A23 2.11495 -0.00113 -0.00239 -0.00582 -0.00816 2.10679 A24 2.05319 0.00103 0.00386 0.00779 0.01168 2.06487 D1 0.21029 -0.00020 0.00273 -0.00037 0.00236 0.21265 D2 -2.95832 -0.00002 -0.00057 0.00885 0.00828 -2.95004 D3 -2.95833 -0.00002 -0.00057 0.00885 0.00828 -2.95004 D4 0.15624 0.00016 -0.00387 0.01808 0.01420 0.17045 D5 0.02599 0.00009 -0.00015 0.00972 0.00954 0.03553 D6 3.09508 0.00020 -0.00454 0.00957 0.00514 3.10021 D7 -3.08782 -0.00011 0.00325 0.00012 0.00330 -3.08452 D8 -0.01873 -0.00001 -0.00114 -0.00003 -0.00110 -0.01983 D9 0.02599 0.00009 -0.00015 0.00971 0.00954 0.03553 D10 3.09508 0.00020 -0.00454 0.00956 0.00513 3.10022 D11 -3.08781 -0.00011 0.00326 0.00011 0.00330 -3.08451 D12 -0.01872 -0.00001 -0.00114 -0.00004 -0.00110 -0.01983 D13 -0.44756 -0.00025 -0.00437 -0.02735 -0.03169 -0.47925 D14 1.68286 -0.00041 -0.00341 -0.03489 -0.03833 1.64453 D15 -2.59814 0.00008 -0.00457 -0.02549 -0.03003 -2.62817 D16 2.76405 -0.00026 -0.00002 -0.02667 -0.02661 2.73744 D17 -1.38872 -0.00043 0.00094 -0.03421 -0.03325 -1.42196 D18 0.61347 0.00007 -0.00022 -0.02481 -0.02494 0.58852 D19 0.62921 0.00007 0.00667 0.03358 0.04026 0.66947 D20 2.78317 0.00015 0.00626 0.03646 0.04271 2.82587 D21 -1.48559 0.00018 0.00573 0.04094 0.04669 -1.43890 D22 -1.48559 0.00018 0.00573 0.04093 0.04669 -1.43890 D23 0.66836 0.00026 0.00532 0.04381 0.04914 0.71750 D24 2.68279 0.00029 0.00478 0.04829 0.05312 2.73592 D25 2.78317 0.00015 0.00626 0.03646 0.04271 2.82588 D26 -1.34606 0.00024 0.00585 0.03934 0.04516 -1.30091 D27 0.66836 0.00026 0.00531 0.04381 0.04914 0.71750 D28 -0.44756 -0.00025 -0.00437 -0.02735 -0.03169 -0.47925 D29 2.76406 -0.00026 -0.00002 -0.02667 -0.02661 2.73744 D30 -2.59814 0.00008 -0.00457 -0.02549 -0.03003 -2.62817 D31 0.61348 0.00007 -0.00022 -0.02482 -0.02495 0.58852 D32 1.68287 -0.00041 -0.00341 -0.03489 -0.03833 1.64453 D33 -1.38871 -0.00043 0.00094 -0.03422 -0.03326 -1.42196 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.067512 0.001800 NO RMS Displacement 0.020480 0.001200 NO Predicted change in Energy=-1.347744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257339 -0.727063 0.103933 2 6 0 1.257478 0.726824 -0.103939 3 6 0 0.112325 1.425559 -0.080354 4 6 0 -1.206243 0.743262 0.206218 5 6 0 -1.206384 -0.743031 -0.206220 6 6 0 0.112053 -1.425579 0.080350 7 1 0 0.118988 2.506808 -0.196364 8 1 0 2.209276 1.228697 -0.257844 9 1 0 2.209041 -1.229118 0.257838 10 1 0 -1.414942 0.832469 1.284109 11 1 0 -2.026341 1.266681 -0.296207 12 1 0 -2.026581 -1.266294 0.296207 13 1 0 -1.415103 -0.832199 -1.284110 14 1 0 0.118511 -2.506829 0.196359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468673 0.000000 3 C 2.445159 1.341701 0.000000 4 C 2.870810 2.483221 1.512043 0.000000 5 C 2.483220 2.870810 2.541185 1.542456 0.000000 6 C 1.341700 2.445158 2.855663 2.541184 1.512042 7 H 3.441504 2.114957 1.087475 2.242410 3.509724 8 H 2.205010 1.086961 2.113637 3.480915 3.944251 9 H 1.086961 2.205010 3.399692 3.944251 3.480914 10 H 3.311501 3.013248 2.132149 1.101527 2.178709 11 H 3.862342 3.333449 2.155395 1.094970 2.172411 12 H 3.333447 3.862341 3.458727 2.172411 1.094970 13 H 3.013248 3.311502 2.979855 2.178710 1.101527 14 H 2.114956 3.441503 3.942117 3.509724 2.242410 6 7 8 9 10 6 C 0.000000 7 H 3.942117 0.000000 8 H 3.399691 2.450847 0.000000 9 H 2.113636 4.304854 2.511331 0.000000 10 H 2.979854 2.710748 3.958481 4.293789 0.000000 11 H 3.458727 2.479984 4.235962 4.947166 1.749213 12 H 2.155394 4.368340 4.947165 4.235960 2.398928 13 H 2.132148 3.832179 4.293792 3.958481 3.060534 14 H 1.087475 5.028995 4.304853 2.450845 3.832178 11 12 13 14 11 H 0.000000 12 H 2.601330 0.000000 13 H 2.398930 1.749213 0.000000 14 H 4.368340 2.479983 2.710746 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 -1.263494 0.728201 0.094722 2 6 0 -1.263493 -0.728203 -0.094721 3 6 0 -0.118273 -1.426473 -0.062292 4 6 0 1.200229 -0.740474 0.215614 5 6 0 1.200228 0.740476 -0.215614 6 6 0 -0.118276 1.426472 0.062291 7 1 0 -0.124832 -2.509105 -0.164599 8 1 0 -2.215243 -1.232076 -0.242256 9 1 0 -2.215245 1.232073 0.242257 10 1 0 1.408938 -0.816003 1.294547 11 1 0 2.020378 -1.270135 -0.280143 12 1 0 2.020375 1.270139 0.280145 13 1 0 1.408937 0.816007 -1.294547 14 1 0 -0.124837 2.509104 0.164598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0437865 5.0311723 2.6545602 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3431992914 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= 130 RedAO= T EigKep= 1.30D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001357 0.000000 0.000028 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=37452126. 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) = -233.430847395 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0101 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 0.000595366 0.001314102 -0.000240419 2 6 0.000594486 -0.001313648 0.000240419 3 6 -0.000982123 0.000317086 0.000301570 4 6 0.000498199 -0.000229810 -0.000582046 5 6 0.000498139 0.000229735 0.000582048 6 6 -0.000982892 -0.000317457 -0.000301531 7 1 0.000016863 -0.000117197 -0.000303670 8 1 0.000018465 -0.000015010 -0.000122414 9 1 0.000018620 0.000015023 0.000122407 10 1 0.000334038 -0.000336157 0.000684831 11 1 -0.000480036 0.000195729 -0.000173081 12 1 -0.000480083 -0.000195623 0.000173062 13 1 0.000334096 0.000336162 -0.000684859 14 1 0.000016862 0.000117065 0.000303682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314102 RMS 0.000490324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020402 RMS 0.000251093 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= -1.93D-04 DEPred=-1.35D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4053D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00248 0.01274 0.01473 0.01633 0.01986 Eigenvalues --- 0.02111 0.02344 0.03751 0.03971 0.05423 Eigenvalues --- 0.05897 0.09323 0.09448 0.09766 0.12122 Eigenvalues --- 0.15893 0.15951 0.15998 0.16072 0.20719 Eigenvalues --- 0.21162 0.21999 0.28048 0.31001 0.31644 Eigenvalues --- 0.32383 0.32858 0.32889 0.34612 0.35141 Eigenvalues --- 0.35144 0.35177 0.35224 0.37965 0.53719 Eigenvalues --- 0.55816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.56902288D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83557 -0.83557 Iteration 1 RMS(Cart)= 0.03172831 RMS(Int)= 0.00055467 Iteration 2 RMS(Cart)= 0.00062618 RMS(Int)= 0.00017757 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77539 -0.00102 -0.00355 -0.00073 -0.00412 2.77127 R2 2.53545 0.00069 0.00185 0.00106 0.00300 2.53845 R3 2.05406 0.00003 0.00023 -0.00007 0.00016 2.05422 R4 2.53545 0.00069 0.00185 0.00106 0.00300 2.53845 R5 2.05406 0.00003 0.00023 -0.00007 0.00016 2.05422 R6 2.85735 -0.00036 0.00239 -0.00235 -0.00002 2.85732 R7 2.05503 -0.00008 -0.00067 0.00016 -0.00051 2.05452 R8 2.91482 -0.00048 -0.00494 -0.00035 -0.00546 2.90936 R9 2.08158 0.00058 -0.00251 0.00304 0.00053 2.08211 R10 2.06919 0.00053 -0.00142 0.00166 0.00023 2.06943 R11 2.85735 -0.00036 0.00239 -0.00234 -0.00002 2.85732 R12 2.06919 0.00053 -0.00142 0.00166 0.00023 2.06943 R13 2.08158 0.00058 -0.00251 0.00304 0.00052 2.08211 R14 2.05503 -0.00008 -0.00067 0.00016 -0.00051 2.05452 A1 2.10944 -0.00005 -0.00073 -0.00098 -0.00190 2.10754 A2 2.06826 0.00001 0.00555 -0.00061 0.00503 2.07329 A3 2.10529 0.00004 -0.00471 0.00147 -0.00316 2.10214 A4 2.10944 -0.00005 -0.00073 -0.00098 -0.00190 2.10754 A5 2.06826 0.00001 0.00555 -0.00061 0.00503 2.07329 A6 2.10529 0.00004 -0.00471 0.00147 -0.00316 2.10214 A7 2.10904 -0.00003 -0.00320 -0.00356 -0.00715 2.10189 A8 2.10679 -0.00005 -0.00682 0.00345 -0.00316 2.10363 A9 2.06487 0.00008 0.00976 0.00031 0.01026 2.07513 A10 1.96515 0.00004 -0.00586 -0.00405 -0.01064 1.95451 A11 1.89034 0.00003 -0.00051 -0.00045 -0.00083 1.88951 A12 1.92887 0.00000 0.00527 0.00101 0.00651 1.93538 A13 1.91736 -0.00017 -0.00109 -0.00173 -0.00273 1.91463 A14 1.91543 -0.00007 -0.00086 0.00302 0.00246 1.91790 A15 1.84251 0.00017 0.00368 0.00254 0.00612 1.84863 A16 1.96515 0.00004 -0.00586 -0.00405 -0.01064 1.95451 A17 1.91543 -0.00007 -0.00085 0.00302 0.00246 1.91790 A18 1.91736 -0.00017 -0.00109 -0.00173 -0.00273 1.91463 A19 1.92887 0.00000 0.00527 0.00101 0.00652 1.93538 A20 1.89034 0.00003 -0.00051 -0.00045 -0.00083 1.88952 A21 1.84251 0.00017 0.00368 0.00254 0.00612 1.84863 A22 2.10904 -0.00003 -0.00320 -0.00356 -0.00715 2.10189 A23 2.10679 -0.00005 -0.00682 0.00345 -0.00316 2.10363 A24 2.06487 0.00008 0.00976 0.00031 0.01026 2.07513 D1 0.21265 0.00008 0.00197 0.02004 0.02193 0.23458 D2 -2.95004 0.00008 0.00692 0.01342 0.02032 -2.92973 D3 -2.95004 0.00008 0.00692 0.01342 0.02032 -2.92973 D4 0.17045 0.00009 0.01187 0.00681 0.01870 0.18915 D5 0.03553 -0.00006 0.00797 -0.00712 0.00084 0.03636 D6 3.10021 0.00002 0.00429 -0.00393 0.00043 3.10065 D7 -3.08452 -0.00007 0.00276 -0.00034 0.00238 -3.08214 D8 -0.01983 0.00002 -0.00092 0.00285 0.00197 -0.01785 D9 0.03553 -0.00006 0.00797 -0.00712 0.00084 0.03636 D10 3.10022 0.00002 0.00429 -0.00393 0.00043 3.10064 D11 -3.08451 -0.00007 0.00276 -0.00034 0.00238 -3.08214 D12 -0.01983 0.00002 -0.00092 0.00285 0.00197 -0.01786 D13 -0.47925 -0.00007 -0.02648 -0.01568 -0.04207 -0.52132 D14 1.64453 -0.00023 -0.03203 -0.02079 -0.05283 1.59170 D15 -2.62817 0.00000 -0.02509 -0.01745 -0.04241 -2.67058 D16 2.73744 -0.00014 -0.02223 -0.01894 -0.04110 2.69634 D17 -1.42196 -0.00031 -0.02778 -0.02404 -0.05187 -1.47384 D18 0.58852 -0.00008 -0.02084 -0.02071 -0.04144 0.54708 D19 0.66947 0.00012 0.03364 0.02701 0.06061 0.73008 D20 2.82587 0.00010 0.03569 0.02769 0.06331 2.88919 D21 -1.43890 0.00017 0.03902 0.03150 0.07055 -1.36835 D22 -1.43890 0.00017 0.03901 0.03150 0.07055 -1.36835 D23 0.71750 0.00015 0.04106 0.03218 0.07325 0.79075 D24 2.73592 0.00021 0.04439 0.03599 0.08049 2.81640 D25 2.82588 0.00010 0.03569 0.02769 0.06331 2.88919 D26 -1.30091 0.00008 0.03773 0.02836 0.06601 -1.23489 D27 0.71750 0.00015 0.04106 0.03217 0.07325 0.79075 D28 -0.47925 -0.00007 -0.02648 -0.01568 -0.04207 -0.52132 D29 2.73744 -0.00014 -0.02224 -0.01894 -0.04111 2.69633 D30 -2.62817 0.00000 -0.02509 -0.01745 -0.04241 -2.67058 D31 0.58852 -0.00008 -0.02085 -0.02071 -0.04145 0.54708 D32 1.64453 -0.00023 -0.03203 -0.02079 -0.05284 1.59170 D33 -1.42196 -0.00031 -0.02779 -0.02404 -0.05188 -1.47384 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.105007 0.001800 NO RMS Displacement 0.031850 0.001200 NO Predicted change in Energy=-9.265078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251637 -0.723981 0.116932 2 6 0 1.251775 0.723743 -0.116938 3 6 0 0.105379 1.423479 -0.093116 4 6 0 -1.204379 0.737052 0.222463 5 6 0 -1.204520 -0.736822 -0.222465 6 6 0 0.105108 -1.423498 0.093112 7 1 0 0.113790 2.502095 -0.229249 8 1 0 2.200238 1.226138 -0.289244 9 1 0 2.200005 -1.226556 0.289237 10 1 0 -1.372292 0.796814 1.309757 11 1 0 -2.043975 1.266055 -0.240641 12 1 0 -2.044216 -1.265666 0.240640 13 1 0 -1.372446 -0.796552 -1.309759 14 1 0 0.113313 -2.502115 0.229247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466492 0.000000 3 C 2.443278 1.343288 0.000000 4 C 2.859679 2.479529 1.512031 0.000000 5 C 2.479529 2.859680 2.529716 1.539566 0.000000 6 C 1.343287 2.443278 2.853061 2.529716 1.512031 7 H 3.438328 2.114275 1.087205 2.248775 3.496936 8 H 2.206306 1.087048 2.113255 3.477423 3.930655 9 H 1.087048 2.206306 3.399461 3.930654 3.477423 10 H 3.258934 2.987729 2.131729 1.101805 2.174371 11 H 3.866414 3.342360 2.160154 1.095094 2.171758 12 H 3.342360 3.866415 3.458850 2.171758 1.095094 13 H 2.987729 3.258935 2.931335 2.174371 1.101805 14 H 2.114275 3.438328 3.938815 3.496935 2.248775 6 7 8 9 10 6 C 0.000000 7 H 3.938815 0.000000 8 H 3.399461 2.446412 0.000000 9 H 2.113255 4.303947 2.519990 0.000000 10 H 2.931335 2.735865 3.937524 4.230460 0.000000 11 H 3.458850 2.486739 4.244679 4.950278 1.753590 12 H 2.160154 4.367356 4.950278 4.244679 2.418329 13 H 2.131730 3.775907 4.230461 3.937524 3.066053 14 H 1.087205 5.025170 4.303947 2.446412 3.775905 11 12 13 14 11 H 0.000000 12 H 2.577061 0.000000 13 H 2.418329 1.753590 0.000000 14 H 4.367355 2.486738 2.735866 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 -1.260237 0.726002 0.102871 2 6 0 -1.260247 -0.725986 -0.102871 3 6 0 -0.113788 -1.425026 -0.065481 4 6 0 1.195909 -0.732489 0.236718 5 6 0 1.195918 0.732475 -0.236718 6 6 0 -0.113771 1.425027 0.065481 7 1 0 -0.122103 -2.506081 -0.180664 8 1 0 -2.208665 -1.231714 -0.265396 9 1 0 -2.208650 1.231740 0.265396 10 1 0 1.363828 -0.771133 1.324966 11 1 0 2.035552 -1.270303 -0.216038 12 1 0 2.035567 1.270279 0.216038 13 1 0 1.363838 0.771117 -1.324966 14 1 0 -0.122072 2.506082 0.180667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551239 5.0435805 2.6726636 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5994962466 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= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002172 0.000000 0.000003 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=37452126. 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) = -233.430948128 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0101 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 -0.000208963 -0.000464426 -0.000109456 2 6 -0.000209493 0.000464816 0.000109409 3 6 0.000390991 -0.000280105 0.000305998 4 6 0.000414952 0.000178575 -0.000863200 5 6 0.000414965 -0.000178527 0.000863212 6 6 0.000390514 0.000279613 -0.000305895 7 1 -0.000476429 -0.000008682 -0.000115775 8 1 0.000171755 -0.000379695 -0.000097224 9 1 0.000171814 0.000379610 0.000097249 10 1 -0.000115123 -0.000211745 0.000557186 11 1 -0.000176746 0.000232711 -0.000086558 12 1 -0.000176807 -0.000232668 0.000086571 13 1 -0.000115069 0.000211753 -0.000557214 14 1 -0.000476361 0.000008768 0.000115696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863212 RMS 0.000340196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555261 RMS 0.000197355 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= -1.01D-04 DEPred=-9.27D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0906D-01 7.9765D-01 Trust test= 1.09D+00 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01277 0.01456 0.01630 0.01981 Eigenvalues --- 0.02108 0.02342 0.03807 0.04066 0.05453 Eigenvalues --- 0.05975 0.09127 0.09341 0.09727 0.12031 Eigenvalues --- 0.15949 0.15964 0.15997 0.17825 0.20519 Eigenvalues --- 0.21040 0.21999 0.27914 0.30978 0.31578 Eigenvalues --- 0.32383 0.32889 0.32921 0.35124 0.35141 Eigenvalues --- 0.35155 0.35177 0.35507 0.37591 0.53660 Eigenvalues --- 0.55755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.99067813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21860 -0.52107 0.30247 Iteration 1 RMS(Cart)= 0.00297197 RMS(Int)= 0.00004235 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00004179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77127 0.00005 0.00038 -0.00015 0.00019 2.77146 R2 2.53845 -0.00005 -0.00001 -0.00012 -0.00016 2.53829 R3 2.05422 -0.00001 -0.00005 0.00002 -0.00003 2.05419 R4 2.53845 -0.00005 -0.00001 -0.00012 -0.00016 2.53829 R5 2.05422 -0.00001 -0.00005 0.00002 -0.00003 2.05419 R6 2.85732 -0.00026 -0.00087 0.00047 -0.00038 2.85695 R7 2.05452 0.00000 0.00013 -0.00014 -0.00001 2.05451 R8 2.90936 -0.00012 0.00060 -0.00128 -0.00064 2.90872 R9 2.08211 0.00056 0.00102 0.00042 0.00145 2.08356 R10 2.06943 0.00028 0.00057 -0.00004 0.00053 2.06995 R11 2.85732 -0.00026 -0.00087 0.00047 -0.00038 2.85695 R12 2.06943 0.00028 0.00057 -0.00004 0.00053 2.06995 R13 2.08211 0.00056 0.00102 0.00042 0.00145 2.08356 R14 2.05452 0.00000 0.00013 -0.00014 -0.00001 2.05451 A1 2.10754 -0.00004 -0.00015 -0.00017 -0.00029 2.10725 A2 2.07329 -0.00040 -0.00091 -0.00137 -0.00229 2.07099 A3 2.10214 0.00044 0.00102 0.00164 0.00264 2.10478 A4 2.10754 -0.00004 -0.00015 -0.00017 -0.00029 2.10725 A5 2.07329 -0.00040 -0.00091 -0.00137 -0.00229 2.07099 A6 2.10214 0.00044 0.00102 0.00164 0.00264 2.10478 A7 2.10189 0.00001 -0.00040 0.00032 0.00001 2.10190 A8 2.10363 0.00046 0.00178 0.00104 0.00277 2.10640 A9 2.07513 -0.00046 -0.00129 -0.00106 -0.00240 2.07273 A10 1.95451 0.00005 -0.00021 -0.00018 -0.00021 1.95430 A11 1.88951 0.00009 0.00000 0.00114 0.00111 1.89063 A12 1.93538 -0.00006 -0.00048 0.00052 -0.00002 1.93536 A13 1.91463 -0.00019 -0.00020 -0.00213 -0.00236 1.91227 A14 1.91790 0.00007 0.00085 0.00043 0.00121 1.91910 A15 1.84863 0.00003 0.00001 0.00021 0.00024 1.84888 A16 1.95451 0.00005 -0.00021 -0.00018 -0.00021 1.95430 A17 1.91790 0.00007 0.00085 0.00043 0.00121 1.91910 A18 1.91463 -0.00019 -0.00020 -0.00213 -0.00236 1.91227 A19 1.93538 -0.00006 -0.00048 0.00052 -0.00002 1.93536 A20 1.88952 0.00009 0.00000 0.00114 0.00111 1.89063 A21 1.84863 0.00003 0.00001 0.00021 0.00024 1.84888 A22 2.10189 0.00001 -0.00041 0.00032 0.00001 2.10190 A23 2.10363 0.00046 0.00178 0.00104 0.00277 2.10640 A24 2.07513 -0.00046 -0.00129 -0.00106 -0.00240 2.07273 D1 0.23458 0.00002 0.00408 -0.00219 0.00192 0.23650 D2 -2.92973 0.00006 0.00194 0.00334 0.00528 -2.92445 D3 -2.92973 0.00006 0.00194 0.00334 0.00528 -2.92445 D4 0.18915 0.00010 -0.00021 0.00886 0.00863 0.19779 D5 0.03636 -0.00003 -0.00270 0.00162 -0.00107 0.03529 D6 3.10065 0.00001 -0.00146 0.00617 0.00470 3.10535 D7 -3.08214 -0.00006 -0.00048 -0.00395 -0.00443 -3.08657 D8 -0.01785 -0.00002 0.00076 0.00059 0.00134 -0.01651 D9 0.03636 -0.00003 -0.00270 0.00162 -0.00107 0.03529 D10 3.10064 0.00001 -0.00146 0.00617 0.00470 3.10535 D11 -3.08214 -0.00006 -0.00048 -0.00395 -0.00443 -3.08657 D12 -0.01786 -0.00002 0.00076 0.00059 0.00134 -0.01651 D13 -0.52132 0.00006 0.00039 -0.00089 -0.00051 -0.52183 D14 1.59170 -0.00009 0.00004 -0.00290 -0.00285 1.58885 D15 -2.67058 -0.00003 -0.00019 -0.00170 -0.00192 -2.67249 D16 2.69634 -0.00003 -0.00094 -0.00545 -0.00640 2.68994 D17 -1.47384 -0.00018 -0.00128 -0.00747 -0.00874 -1.48257 D18 0.54708 -0.00012 -0.00151 -0.00626 -0.00780 0.53928 D19 0.73008 -0.00003 0.00107 0.00018 0.00128 0.73136 D20 2.88919 -0.00002 0.00092 0.00104 0.00198 2.89117 D21 -1.36835 -0.00005 0.00130 0.00031 0.00161 -1.36674 D22 -1.36835 -0.00005 0.00130 0.00031 0.00161 -1.36674 D23 0.79075 -0.00003 0.00115 0.00117 0.00231 0.79307 D24 2.81640 -0.00006 0.00153 0.00044 0.00194 2.81834 D25 2.88919 -0.00002 0.00092 0.00104 0.00198 2.89117 D26 -1.23489 0.00000 0.00077 0.00190 0.00269 -1.23220 D27 0.79075 -0.00003 0.00115 0.00117 0.00231 0.79307 D28 -0.52132 0.00006 0.00039 -0.00089 -0.00051 -0.52183 D29 2.69633 -0.00003 -0.00094 -0.00545 -0.00640 2.68994 D30 -2.67058 -0.00003 -0.00019 -0.00170 -0.00192 -2.67249 D31 0.54708 -0.00012 -0.00151 -0.00626 -0.00780 0.53927 D32 1.59170 -0.00009 0.00004 -0.00290 -0.00285 1.58885 D33 -1.47384 -0.00018 -0.00128 -0.00747 -0.00873 -1.48257 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.008517 0.001800 NO RMS Displacement 0.002974 0.001200 NO Predicted change in Energy=-7.539655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251876 -0.724015 0.117041 2 6 0 1.252013 0.723777 -0.117046 3 6 0 0.105621 1.423323 -0.092159 4 6 0 -1.203755 0.736594 0.223392 5 6 0 -1.203896 -0.736364 -0.223394 6 6 0 0.105350 -1.423343 0.092156 7 1 0 0.110328 2.501423 -0.232464 8 1 0 2.201259 1.223311 -0.293228 9 1 0 2.201026 -1.223730 0.293221 10 1 0 -1.370934 0.792307 1.311791 11 1 0 -2.043997 1.267135 -0.237434 12 1 0 -2.044238 -1.266745 0.237433 13 1 0 -1.371087 -0.792045 -1.311792 14 1 0 0.109852 -2.501443 0.232461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466595 0.000000 3 C 2.443098 1.343205 0.000000 4 C 2.859163 2.479287 1.511832 0.000000 5 C 2.479287 2.859163 2.529092 1.539227 0.000000 6 C 1.343205 2.443098 2.852627 2.529092 1.511832 7 H 3.439293 2.115843 1.087201 2.247052 3.494357 8 H 2.204932 1.087033 2.114742 3.478205 3.929412 9 H 1.087033 2.204932 3.397960 3.929412 3.478205 10 H 3.256654 2.987662 2.132949 1.102572 2.172908 11 H 3.866925 3.342666 2.160175 1.095373 2.172550 12 H 3.342666 3.866925 3.459334 2.172550 1.095373 13 H 2.987662 3.256653 2.928486 2.172908 1.102572 14 H 2.115843 3.439293 3.938171 3.494356 2.247052 6 7 8 9 10 6 C 0.000000 7 H 3.938171 0.000000 8 H 3.397960 2.451378 0.000000 9 H 2.114742 4.303966 2.516332 0.000000 10 H 2.928486 2.738601 3.939849 4.226202 0.000000 11 H 3.459334 2.482864 4.245849 4.950376 1.754586 12 H 2.160175 4.366010 4.950376 4.245849 2.418115 13 H 2.132949 3.769148 4.226202 3.939849 3.064859 14 H 1.087201 5.024423 4.303966 2.451378 3.769147 11 12 13 14 11 H 0.000000 12 H 2.577992 0.000000 13 H 2.418114 1.754586 0.000000 14 H 4.366010 2.482863 2.738602 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 -1.260229 0.726039 0.102929 2 6 0 -1.260231 -0.726036 -0.102929 3 6 0 -0.113772 -1.424857 -0.064432 4 6 0 1.195540 -0.731992 0.237688 5 6 0 1.195541 0.731989 -0.237688 6 6 0 -0.113769 1.424857 0.064432 7 1 0 -0.118378 -2.505484 -0.183723 8 1 0 -2.209429 -1.228994 -0.269351 9 1 0 -2.209426 1.228999 0.269351 10 1 0 1.362725 -0.766492 1.326964 11 1 0 2.035831 -1.271324 -0.212725 12 1 0 2.035834 1.271319 0.212725 13 1 0 1.362726 0.766488 -1.326964 14 1 0 -0.118372 2.505484 0.183724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568251 5.0435232 2.6737548 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6144535019 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= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430960620 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0101 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 -0.000170516 -0.000291536 0.000132119 2 6 -0.000170635 0.000291671 -0.000132116 3 6 0.000197421 -0.000111776 0.000034790 4 6 0.000108115 0.000014830 -0.000044671 5 6 0.000108114 -0.000014825 0.000044676 6 6 0.000197292 0.000111642 -0.000034758 7 1 -0.000154755 0.000003287 0.000010369 8 1 0.000060596 -0.000114268 -0.000010458 9 1 0.000060621 0.000114237 0.000010458 10 1 -0.000016012 0.000007350 0.000142444 11 1 -0.000024737 0.000079504 -0.000023266 12 1 -0.000024756 -0.000079490 0.000023267 13 1 -0.000016016 -0.000007351 -0.000142458 14 1 -0.000154731 -0.000003275 -0.000010395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291671 RMS 0.000112779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157936 RMS 0.000066305 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= -1.25D-05 DEPred=-7.54D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 1.3415D+00 8.0151D-02 Trust test= 1.66D+00 RLast= 2.67D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01277 0.01336 0.01632 0.01979 Eigenvalues --- 0.02209 0.02344 0.03807 0.04194 0.05458 Eigenvalues --- 0.05997 0.09151 0.09336 0.09704 0.12032 Eigenvalues --- 0.12668 0.15957 0.15979 0.15998 0.20518 Eigenvalues --- 0.20979 0.21999 0.28093 0.30977 0.31609 Eigenvalues --- 0.32383 0.32421 0.32889 0.33442 0.35141 Eigenvalues --- 0.35144 0.35177 0.35219 0.37277 0.53658 Eigenvalues --- 0.56208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.77318812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14398 0.00816 -0.32703 0.17490 Iteration 1 RMS(Cart)= 0.00233432 RMS(Int)= 0.00002006 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77146 0.00014 0.00014 0.00036 0.00048 2.77195 R2 2.53829 -0.00012 0.00005 -0.00027 -0.00023 2.53806 R3 2.05419 0.00000 -0.00003 0.00004 0.00001 2.05420 R4 2.53829 -0.00012 0.00005 -0.00027 -0.00023 2.53806 R5 2.05419 0.00000 -0.00003 0.00004 0.00001 2.05420 R6 2.85695 -0.00008 -0.00056 0.00031 -0.00023 2.85672 R7 2.05451 0.00000 0.00006 -0.00008 -0.00002 2.05450 R8 2.90872 0.00006 0.00011 -0.00019 -0.00005 2.90866 R9 2.08356 0.00014 0.00081 -0.00024 0.00058 2.08414 R10 2.06995 0.00007 0.00041 -0.00021 0.00020 2.07015 R11 2.85695 -0.00008 -0.00056 0.00031 -0.00023 2.85672 R12 2.06995 0.00007 0.00041 -0.00021 0.00020 2.07015 R13 2.08356 0.00014 0.00081 -0.00024 0.00058 2.08414 R14 2.05451 0.00000 0.00006 -0.00008 -0.00002 2.05450 A1 2.10725 -0.00001 -0.00018 -0.00015 -0.00031 2.10693 A2 2.07099 -0.00013 -0.00073 -0.00029 -0.00102 2.06998 A3 2.10478 0.00014 0.00089 0.00044 0.00132 2.10610 A4 2.10725 -0.00001 -0.00018 -0.00015 -0.00031 2.10693 A5 2.07099 -0.00013 -0.00073 -0.00029 -0.00102 2.06998 A6 2.10478 0.00014 0.00089 0.00044 0.00132 2.10610 A7 2.10190 0.00000 -0.00042 -0.00001 -0.00038 2.10151 A8 2.10640 0.00016 0.00134 0.00018 0.00150 2.10789 A9 2.07273 -0.00016 -0.00083 -0.00017 -0.00102 2.07171 A10 1.95430 -0.00001 -0.00042 -0.00038 -0.00072 1.95358 A11 1.89063 0.00001 0.00014 0.00034 0.00047 1.89110 A12 1.93536 -0.00005 -0.00012 -0.00021 -0.00035 1.93501 A13 1.91227 0.00001 -0.00053 0.00049 -0.00005 1.91222 A14 1.91910 0.00003 0.00073 -0.00017 0.00052 1.91963 A15 1.84888 0.00000 0.00020 -0.00002 0.00019 1.84906 A16 1.95430 -0.00001 -0.00042 -0.00038 -0.00072 1.95358 A17 1.91910 0.00003 0.00073 -0.00017 0.00052 1.91963 A18 1.91227 0.00001 -0.00053 0.00049 -0.00005 1.91222 A19 1.93536 -0.00005 -0.00012 -0.00021 -0.00035 1.93501 A20 1.89063 0.00001 0.00014 0.00034 0.00047 1.89110 A21 1.84888 0.00000 0.00020 -0.00002 0.00019 1.84906 A22 2.10190 0.00000 -0.00042 -0.00001 -0.00038 2.10151 A23 2.10640 0.00016 0.00134 0.00018 0.00150 2.10789 A24 2.07273 -0.00016 -0.00083 -0.00017 -0.00102 2.07171 D1 0.23650 0.00007 0.00320 0.00071 0.00392 0.24042 D2 -2.92445 0.00004 0.00240 0.00086 0.00327 -2.92118 D3 -2.92445 0.00004 0.00240 0.00086 0.00326 -2.92118 D4 0.19779 0.00001 0.00160 0.00101 0.00261 0.20039 D5 0.03529 -0.00003 -0.00169 -0.00008 -0.00177 0.03352 D6 3.10535 -0.00003 -0.00016 -0.00007 -0.00023 3.10512 D7 -3.08657 0.00000 -0.00085 -0.00023 -0.00108 -3.08764 D8 -0.01651 0.00000 0.00069 -0.00021 0.00047 -0.01604 D9 0.03529 -0.00003 -0.00169 -0.00008 -0.00177 0.03352 D10 3.10535 -0.00003 -0.00016 -0.00007 -0.00023 3.10512 D11 -3.08657 0.00000 -0.00085 -0.00023 -0.00108 -3.08764 D12 -0.01651 0.00000 0.00069 -0.00021 0.00047 -0.01604 D13 -0.52183 -0.00001 -0.00093 -0.00106 -0.00199 -0.52382 D14 1.58885 0.00001 -0.00174 -0.00046 -0.00220 1.58665 D15 -2.67249 -0.00002 -0.00148 -0.00040 -0.00189 -2.67439 D16 2.68994 -0.00002 -0.00252 -0.00109 -0.00361 2.68633 D17 -1.48257 0.00000 -0.00333 -0.00049 -0.00381 -1.48638 D18 0.53928 -0.00003 -0.00307 -0.00043 -0.00351 0.53577 D19 0.73136 0.00005 0.00236 0.00148 0.00385 0.73521 D20 2.89117 0.00001 0.00245 0.00081 0.00327 2.89444 D21 -1.36674 0.00003 0.00280 0.00097 0.00376 -1.36298 D22 -1.36674 0.00003 0.00280 0.00097 0.00376 -1.36298 D23 0.79307 -0.00001 0.00288 0.00030 0.00318 0.79625 D24 2.81834 0.00001 0.00323 0.00045 0.00367 2.82201 D25 2.89117 0.00001 0.00245 0.00081 0.00327 2.89444 D26 -1.23220 -0.00003 0.00253 0.00014 0.00268 -1.22952 D27 0.79307 -0.00001 0.00288 0.00030 0.00318 0.79625 D28 -0.52183 -0.00001 -0.00093 -0.00106 -0.00199 -0.52382 D29 2.68994 -0.00002 -0.00252 -0.00109 -0.00361 2.68633 D30 -2.67249 -0.00002 -0.00148 -0.00040 -0.00189 -2.67439 D31 0.53927 -0.00003 -0.00306 -0.00043 -0.00351 0.53577 D32 1.58885 0.00001 -0.00174 -0.00046 -0.00220 1.58665 D33 -1.48257 0.00000 -0.00333 -0.00049 -0.00381 -1.48638 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006726 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-1.814165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251513 -0.723930 0.118365 2 6 0 1.251651 0.723692 -0.118371 3 6 0 0.105419 1.423227 -0.092445 4 6 0 -1.203263 0.736180 0.224703 5 6 0 -1.203404 -0.735950 -0.224704 6 6 0 0.105148 -1.423246 0.092441 7 1 0 0.108255 2.501123 -0.234287 8 1 0 2.201304 1.221743 -0.296571 9 1 0 2.201071 -1.222162 0.296564 10 1 0 -1.368608 0.789819 1.313796 11 1 0 -2.044224 1.267747 -0.233875 12 1 0 -2.044465 -1.267357 0.233874 13 1 0 -1.368760 -0.789558 -1.313797 14 1 0 0.107779 -2.501143 0.234284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466851 0.000000 3 C 2.443001 1.343082 0.000000 4 C 2.858174 2.478802 1.511709 0.000000 5 C 2.478802 2.858174 2.528350 1.539199 0.000000 6 C 1.343082 2.443001 2.852471 2.528350 1.511709 7 H 3.439821 2.116613 1.087192 2.246281 3.492733 8 H 2.204522 1.087037 2.115419 3.478301 3.928074 9 H 1.087037 2.204522 3.397230 3.928074 3.478301 10 H 3.253540 2.986843 2.133418 1.102878 2.173073 11 H 3.866877 3.342474 2.159894 1.095478 2.172985 12 H 3.342474 3.866877 3.459440 2.172985 1.095478 13 H 2.986843 3.253540 2.925973 2.173073 1.102878 14 H 2.116613 3.439821 3.937948 3.492733 2.246281 6 7 8 9 10 6 C 0.000000 7 H 3.937948 0.000000 8 H 3.397230 2.453883 0.000000 9 H 2.115419 4.304014 2.514853 0.000000 10 H 2.925973 2.739753 3.940064 4.222018 0.000000 11 H 3.459440 2.480803 4.246240 4.950106 1.755038 12 H 2.159894 4.365183 4.950106 4.246240 2.419708 13 H 2.133418 3.765036 4.222018 3.940064 3.065726 14 H 1.087192 5.024164 4.304014 2.453883 3.765036 11 12 13 14 11 H 0.000000 12 H 2.577895 0.000000 13 H 2.419708 1.755038 0.000000 14 H 4.365183 2.480803 2.739753 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 -1.259884 0.726013 0.104012 2 6 0 -1.259884 -0.726012 -0.104012 3 6 0 -0.113585 -1.424788 -0.064242 4 6 0 1.195032 -0.731471 0.239235 5 6 0 1.195032 0.731471 -0.239235 6 6 0 -0.113584 1.424788 0.064242 7 1 0 -0.116319 -2.505282 -0.184713 8 1 0 -2.209489 -1.227585 -0.272312 9 1 0 -2.209489 1.227586 0.272312 10 1 0 1.360382 -0.763519 1.329176 11 1 0 2.036043 -1.271935 -0.208729 12 1 0 2.036043 1.271934 0.208729 13 1 0 1.360382 0.763518 -1.329176 14 1 0 -0.116318 2.505282 0.184713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570262 5.0449198 2.6751917 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6322122619 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962433 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0101 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 -0.000032767 -0.000097523 0.000008927 2 6 -0.000032720 0.000097501 -0.000008924 3 6 0.000057177 0.000004036 -0.000024240 4 6 -0.000045500 -0.000042608 0.000057127 5 6 -0.000045488 0.000042618 -0.000057124 6 6 0.000057214 -0.000004017 0.000024233 7 1 -0.000000977 0.000006394 0.000005749 8 1 0.000003512 -0.000009085 -0.000002290 9 1 0.000003512 0.000009080 0.000002292 10 1 0.000009691 -0.000000297 -0.000035741 11 1 0.000008814 0.000005958 0.000006444 12 1 0.000008815 -0.000005952 -0.000006443 13 1 0.000009687 0.000000290 0.000035738 14 1 -0.000000971 -0.000006395 -0.000005748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097523 RMS 0.000033370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073426 RMS 0.000014587 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= -1.81D-06 DEPred=-1.81D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.3415D+00 5.0089D-02 Trust test= 9.99D-01 RLast= 1.67D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01277 0.01335 0.01633 0.01975 Eigenvalues --- 0.02226 0.02345 0.03811 0.04213 0.05459 Eigenvalues --- 0.05989 0.08979 0.09330 0.09592 0.12027 Eigenvalues --- 0.12121 0.15958 0.15986 0.15998 0.20507 Eigenvalues --- 0.20964 0.21999 0.28075 0.30974 0.31626 Eigenvalues --- 0.32383 0.32889 0.32947 0.33335 0.35141 Eigenvalues --- 0.35145 0.35177 0.35219 0.38158 0.53653 Eigenvalues --- 0.55887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.84982601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27491 -0.31043 0.01654 0.05794 -0.03895 Iteration 1 RMS(Cart)= 0.00076271 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77195 0.00007 0.00004 0.00019 0.00023 2.77218 R2 2.53806 -0.00003 -0.00003 -0.00001 -0.00004 2.53802 R3 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R4 2.53806 -0.00003 -0.00003 -0.00001 -0.00004 2.53802 R5 2.05420 0.00000 0.00001 -0.00001 0.00000 2.05420 R6 2.85672 0.00004 0.00006 0.00008 0.00014 2.85686 R7 2.05450 0.00001 -0.00003 0.00004 0.00001 2.05451 R8 2.90866 -0.00001 -0.00012 -0.00002 -0.00015 2.90852 R9 2.08414 -0.00004 -0.00002 -0.00008 -0.00010 2.08403 R10 2.07015 -0.00001 -0.00003 0.00003 -0.00001 2.07014 R11 2.85672 0.00004 0.00006 0.00008 0.00014 2.85686 R12 2.07015 -0.00001 -0.00003 0.00003 -0.00001 2.07014 R13 2.08414 -0.00004 -0.00002 -0.00008 -0.00010 2.08403 R14 2.05450 0.00001 -0.00003 0.00004 0.00001 2.05451 A1 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A2 2.06998 -0.00001 -0.00003 -0.00005 -0.00008 2.06990 A3 2.10610 0.00001 0.00011 0.00002 0.00013 2.10623 A4 2.10693 0.00000 -0.00007 0.00002 -0.00005 2.10688 A5 2.06998 -0.00001 -0.00003 -0.00005 -0.00008 2.06990 A6 2.10610 0.00001 0.00011 0.00002 0.00013 2.10623 A7 2.10151 -0.00001 -0.00012 -0.00007 -0.00020 2.10131 A8 2.10789 0.00000 0.00006 0.00004 0.00010 2.10800 A9 2.07171 0.00000 0.00007 0.00002 0.00010 2.07181 A10 1.95358 0.00000 -0.00026 0.00003 -0.00027 1.95331 A11 1.89110 0.00000 0.00008 -0.00004 0.00005 1.89114 A12 1.93501 -0.00001 0.00003 -0.00004 -0.00001 1.93500 A13 1.91222 0.00000 0.00007 -0.00008 -0.00001 1.91221 A14 1.91963 0.00001 0.00001 0.00013 0.00015 1.91978 A15 1.84906 0.00000 0.00010 0.00001 0.00010 1.84916 A16 1.95358 0.00000 -0.00026 0.00003 -0.00027 1.95331 A17 1.91963 0.00001 0.00001 0.00013 0.00015 1.91978 A18 1.91222 0.00000 0.00007 -0.00008 -0.00001 1.91221 A19 1.93501 -0.00001 0.00003 -0.00004 -0.00001 1.93500 A20 1.89110 0.00000 0.00008 -0.00004 0.00005 1.89114 A21 1.84906 0.00000 0.00010 0.00001 0.00010 1.84916 A22 2.10151 -0.00001 -0.00012 -0.00007 -0.00020 2.10131 A23 2.10789 0.00000 0.00006 0.00004 0.00010 2.10800 A24 2.07171 0.00000 0.00007 0.00002 0.00010 2.07181 D1 0.24042 0.00000 0.00069 -0.00007 0.00061 0.24103 D2 -2.92118 0.00000 0.00065 0.00002 0.00066 -2.92052 D3 -2.92118 0.00000 0.00065 0.00002 0.00066 -2.92052 D4 0.20039 0.00000 0.00061 0.00010 0.00071 0.20111 D5 0.03352 0.00000 -0.00009 0.00007 -0.00003 0.03349 D6 3.10512 -0.00001 -0.00004 -0.00007 -0.00010 3.10502 D7 -3.08764 0.00000 -0.00006 -0.00002 -0.00008 -3.08772 D8 -0.01604 0.00000 0.00000 -0.00015 -0.00015 -0.01619 D9 0.03352 0.00000 -0.00009 0.00007 -0.00003 0.03349 D10 3.10512 -0.00001 -0.00004 -0.00007 -0.00010 3.10502 D11 -3.08764 0.00000 -0.00006 -0.00002 -0.00008 -3.08772 D12 -0.01604 0.00000 0.00000 -0.00015 -0.00015 -0.01619 D13 -0.52382 -0.00001 -0.00097 -0.00007 -0.00103 -0.52486 D14 1.58665 0.00000 -0.00099 -0.00018 -0.00118 1.58547 D15 -2.67439 -0.00001 -0.00082 -0.00022 -0.00103 -2.67542 D16 2.68633 0.00000 -0.00102 0.00006 -0.00096 2.68537 D17 -1.48638 0.00000 -0.00105 -0.00005 -0.00110 -1.48749 D18 0.53577 0.00000 -0.00087 -0.00009 -0.00096 0.53480 D19 0.73521 0.00001 0.00143 0.00010 0.00153 0.73674 D20 2.89444 0.00000 0.00129 0.00015 0.00144 2.89588 D21 -1.36298 0.00001 0.00146 0.00019 0.00164 -1.36133 D22 -1.36298 0.00001 0.00146 0.00019 0.00164 -1.36133 D23 0.79625 0.00000 0.00132 0.00024 0.00156 0.79781 D24 2.82201 0.00000 0.00148 0.00028 0.00176 2.82378 D25 2.89444 0.00000 0.00129 0.00015 0.00144 2.89588 D26 -1.22952 0.00000 0.00115 0.00021 0.00135 -1.22817 D27 0.79625 0.00000 0.00132 0.00024 0.00156 0.79781 D28 -0.52382 -0.00001 -0.00097 -0.00007 -0.00103 -0.52486 D29 2.68633 0.00000 -0.00102 0.00006 -0.00096 2.68537 D30 -2.67439 -0.00001 -0.00082 -0.00022 -0.00103 -2.67542 D31 0.53577 0.00000 -0.00087 -0.00009 -0.00096 0.53480 D32 1.58665 0.00000 -0.00099 -0.00018 -0.00118 1.58547 D33 -1.48638 0.00000 -0.00105 -0.00005 -0.00110 -1.48749 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002556 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-5.027710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251360 -0.723936 0.118712 2 6 0 1.251498 0.723698 -0.118717 3 6 0 0.105288 1.423229 -0.092757 4 6 0 -1.203213 0.736012 0.225121 5 6 0 -1.203354 -0.735782 -0.225122 6 6 0 0.105017 -1.423249 0.092753 7 1 0 0.107973 2.501081 -0.234989 8 1 0 2.201157 1.221538 -0.297474 9 1 0 2.200924 -1.221957 0.297467 10 1 0 -1.367645 0.788964 1.314330 11 1 0 -2.044524 1.267819 -0.232522 12 1 0 -2.044765 -1.267429 0.232522 13 1 0 -1.367797 -0.788702 -1.314331 14 1 0 0.107497 -2.501101 0.234985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 C 2.443055 1.343062 0.000000 4 C 2.857919 2.478706 1.511784 0.000000 5 C 2.478706 2.857919 2.528121 1.539122 0.000000 6 C 1.343062 2.443055 2.852517 2.528121 1.511784 7 H 3.439938 2.116662 1.087199 2.246415 3.492414 8 H 2.204584 1.087037 2.115479 3.478301 3.927725 9 H 1.087037 2.204584 3.397201 3.927725 3.478301 10 H 3.252316 2.986268 2.133476 1.102823 2.172960 11 H 3.866951 3.342571 2.159949 1.095473 2.173025 12 H 3.342571 3.866951 3.459506 2.173025 1.095473 13 H 2.986268 3.252316 2.924870 2.172960 1.102823 14 H 2.116662 3.439938 3.937993 3.492414 2.246415 6 7 8 9 10 6 C 0.000000 7 H 3.937993 0.000000 8 H 3.397201 2.454089 0.000000 9 H 2.115479 4.304063 2.514880 0.000000 10 H 2.924870 2.740289 3.939718 4.220486 0.000000 11 H 3.459506 2.480763 4.246430 4.950122 1.755056 12 H 2.159949 4.365148 4.950122 4.246430 2.420238 13 H 2.133476 3.763715 4.220485 3.939718 3.065761 14 H 1.087199 5.024211 4.304063 2.454089 3.763715 11 12 13 14 11 H 0.000000 12 H 2.577547 0.000000 13 H 2.420238 1.755056 0.000000 14 H 4.365148 2.480763 2.740289 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 -1.259784 0.726043 0.104234 2 6 0 -1.259783 -0.726044 -0.104234 3 6 0 -0.113506 -1.424808 -0.064311 4 6 0 1.194930 -0.731253 0.239775 5 6 0 1.194929 0.731254 -0.239775 6 6 0 -0.113508 1.424808 0.064311 7 1 0 -0.116088 -2.505285 -0.184986 8 1 0 -2.209394 -1.227446 -0.273009 9 1 0 -2.209396 1.227443 0.273009 10 1 0 1.359367 -0.762424 1.329824 11 1 0 2.036291 -1.272014 -0.207158 12 1 0 2.036290 1.272017 0.207158 13 1 0 1.359366 0.762426 -1.329824 14 1 0 -0.116091 2.505285 0.184986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569345 5.0452313 2.6755552 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355563960 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962498 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0101 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 -0.000007629 -0.000016335 0.000001866 2 6 -0.000007624 0.000016337 -0.000001864 3 6 0.000016904 0.000000291 0.000001294 4 6 -0.000018658 -0.000010912 0.000006232 5 6 -0.000018656 0.000010913 -0.000006237 6 6 0.000016900 -0.000000290 -0.000001291 7 1 0.000001399 -0.000000687 0.000003322 8 1 0.000001320 -0.000002270 0.000001846 9 1 0.000001320 0.000002271 -0.000001848 10 1 0.000001115 0.000001633 -0.000004528 11 1 0.000005548 -0.000000731 0.000001103 12 1 0.000005548 0.000000728 -0.000001102 13 1 0.000001114 -0.000001635 0.000004530 14 1 0.000001397 0.000000687 -0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018658 RMS 0.000007568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012790 RMS 0.000003275 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= -6.57D-08 DEPred=-5.03D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.10D-03 DXMaxT set to 7.98D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.01277 0.01333 0.01634 0.01961 Eigenvalues --- 0.02256 0.02345 0.03812 0.04186 0.05459 Eigenvalues --- 0.06005 0.08893 0.09328 0.09367 0.11914 Eigenvalues --- 0.12024 0.15927 0.15958 0.15998 0.20502 Eigenvalues --- 0.21003 0.21999 0.28065 0.30974 0.31219 Eigenvalues --- 0.32268 0.32383 0.32889 0.33496 0.35119 Eigenvalues --- 0.35141 0.35155 0.35177 0.35345 0.53652 Eigenvalues --- 0.54578 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: 1.06865 -0.08203 0.01012 -0.00401 0.00727 Iteration 1 RMS(Cart)= 0.00022086 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77218 0.00001 0.00004 -0.00001 0.00003 2.77221 R2 2.53802 -0.00001 -0.00002 -0.00001 -0.00003 2.53799 R3 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R4 2.53802 -0.00001 -0.00002 -0.00001 -0.00003 2.53799 R5 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R6 2.85686 0.00001 0.00001 0.00003 0.00004 2.85690 R7 2.05451 0.00000 0.00000 -0.00001 0.00000 2.05451 R8 2.90852 0.00000 0.00003 -0.00002 0.00002 2.90854 R9 2.08403 -0.00001 -0.00002 0.00000 -0.00002 2.08401 R10 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R11 2.85686 0.00001 0.00001 0.00003 0.00004 2.85690 R12 2.07014 0.00000 -0.00001 0.00000 -0.00001 2.07013 R13 2.08403 -0.00001 -0.00002 0.00000 -0.00002 2.08401 R14 2.05451 0.00000 0.00000 -0.00001 0.00000 2.05451 A1 2.10688 0.00000 0.00002 0.00000 0.00001 2.10689 A2 2.06990 0.00000 -0.00002 -0.00001 -0.00004 2.06986 A3 2.10623 0.00000 0.00001 0.00002 0.00002 2.10625 A4 2.10688 0.00000 0.00002 0.00000 0.00001 2.10689 A5 2.06990 0.00000 -0.00002 -0.00001 -0.00004 2.06986 A6 2.10623 0.00000 0.00001 0.00002 0.00002 2.10625 A7 2.10131 0.00000 0.00004 0.00001 0.00006 2.10136 A8 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 A9 2.07181 0.00000 -0.00005 0.00001 -0.00004 2.07177 A10 1.95331 0.00000 0.00007 0.00000 0.00007 1.95339 A11 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A12 1.93500 0.00000 -0.00004 -0.00001 -0.00006 1.93494 A13 1.91221 0.00000 0.00003 0.00002 0.00004 1.91226 A14 1.91978 0.00000 -0.00002 0.00000 -0.00002 1.91977 A15 1.84916 0.00000 -0.00004 0.00002 -0.00002 1.84914 A16 1.95331 0.00000 0.00007 0.00000 0.00007 1.95339 A17 1.91978 0.00000 -0.00002 0.00000 -0.00002 1.91977 A18 1.91221 0.00000 0.00003 0.00002 0.00004 1.91226 A19 1.93500 0.00000 -0.00004 -0.00001 -0.00006 1.93494 A20 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A21 1.84916 0.00000 -0.00004 0.00002 -0.00002 1.84914 A22 2.10131 0.00000 0.00004 0.00001 0.00006 2.10136 A23 2.10800 0.00000 0.00000 -0.00002 -0.00002 2.10798 A24 2.07181 0.00000 -0.00005 0.00001 -0.00004 2.07177 D1 0.24103 0.00000 -0.00018 0.00004 -0.00014 0.24089 D2 -2.92052 0.00000 -0.00016 0.00002 -0.00014 -2.92067 D3 -2.92052 0.00000 -0.00016 0.00002 -0.00014 -2.92067 D4 0.20111 0.00000 -0.00015 0.00000 -0.00015 0.20096 D5 0.03349 0.00000 0.00002 -0.00003 -0.00001 0.03348 D6 3.10502 0.00000 -0.00002 0.00001 -0.00001 3.10501 D7 -3.08772 0.00000 0.00001 -0.00002 -0.00001 -3.08773 D8 -0.01619 0.00000 -0.00004 0.00003 0.00000 -0.01620 D9 0.03349 0.00000 0.00002 -0.00003 -0.00001 0.03348 D10 3.10502 0.00000 -0.00002 0.00001 -0.00001 3.10501 D11 -3.08772 0.00000 0.00001 -0.00002 -0.00001 -3.08773 D12 -0.01619 0.00000 -0.00004 0.00003 0.00000 -0.01620 D13 -0.52486 0.00000 0.00026 0.00002 0.00029 -0.52457 D14 1.58547 0.00000 0.00034 0.00002 0.00037 1.58584 D15 -2.67542 0.00000 0.00027 0.00003 0.00030 -2.67512 D16 2.68537 0.00000 0.00030 -0.00002 0.00028 2.68565 D17 -1.48749 0.00000 0.00038 -0.00002 0.00036 -1.48713 D18 0.53480 0.00000 0.00031 -0.00002 0.00029 0.53509 D19 0.73674 0.00000 -0.00039 -0.00003 -0.00042 0.73632 D20 2.89588 0.00000 -0.00041 -0.00004 -0.00045 2.89543 D21 -1.36133 0.00000 -0.00046 0.00000 -0.00046 -1.36179 D22 -1.36133 0.00000 -0.00046 0.00000 -0.00046 -1.36179 D23 0.79781 0.00000 -0.00048 -0.00001 -0.00049 0.79732 D24 2.82378 0.00000 -0.00052 0.00003 -0.00049 2.82329 D25 2.89588 0.00000 -0.00041 -0.00004 -0.00045 2.89543 D26 -1.22817 0.00000 -0.00043 -0.00005 -0.00048 -1.22865 D27 0.79781 0.00000 -0.00048 -0.00001 -0.00049 0.79732 D28 -0.52486 0.00000 0.00026 0.00002 0.00029 -0.52457 D29 2.68537 0.00000 0.00030 -0.00002 0.00028 2.68565 D30 -2.67542 0.00000 0.00027 0.00003 0.00030 -2.67512 D31 0.53480 0.00000 0.00031 -0.00002 0.00029 0.53509 D32 1.58547 0.00000 0.00034 0.00002 0.00037 1.58584 D33 -1.48749 0.00000 0.00038 -0.00002 0.00036 -1.48713 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.057890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,9) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R5 R(2,8) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5391 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1028 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1028 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7153 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5965 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.6782 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7153 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5965 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.396 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7794 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.7057 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9167 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.3546 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.8672 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5617 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.9954 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9492 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9167 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9954 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5617 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.8672 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.3546 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.9492 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.396 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.7794 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.7057 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.8102 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3337 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -167.3337 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 11.5225 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.919 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 177.9044 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -176.9133 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.9279 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.919 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 177.9044 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.9133 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.9279 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.072 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.841 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -153.2902 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 153.8603 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -85.2267 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 30.642 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.212 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 165.9216 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -77.9987 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -77.9987 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 45.7109 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.7905 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 165.9216 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -70.3688 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 45.7109 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.072 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 153.8603 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -153.2902 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 30.642 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.841 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -85.2267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251360 -0.723936 0.118712 2 6 0 1.251498 0.723698 -0.118717 3 6 0 0.105288 1.423229 -0.092757 4 6 0 -1.203213 0.736012 0.225121 5 6 0 -1.203354 -0.735782 -0.225122 6 6 0 0.105017 -1.423249 0.092753 7 1 0 0.107973 2.501081 -0.234989 8 1 0 2.201157 1.221538 -0.297474 9 1 0 2.200924 -1.221957 0.297467 10 1 0 -1.367645 0.788964 1.314330 11 1 0 -2.044524 1.267819 -0.232522 12 1 0 -2.044765 -1.267429 0.232522 13 1 0 -1.367797 -0.788702 -1.314331 14 1 0 0.107497 -2.501101 0.234985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 C 2.443055 1.343062 0.000000 4 C 2.857919 2.478706 1.511784 0.000000 5 C 2.478706 2.857919 2.528121 1.539122 0.000000 6 C 1.343062 2.443055 2.852517 2.528121 1.511784 7 H 3.439938 2.116662 1.087199 2.246415 3.492414 8 H 2.204584 1.087037 2.115479 3.478301 3.927725 9 H 1.087037 2.204584 3.397201 3.927725 3.478301 10 H 3.252316 2.986268 2.133476 1.102823 2.172960 11 H 3.866951 3.342571 2.159949 1.095473 2.173025 12 H 3.342571 3.866951 3.459506 2.173025 1.095473 13 H 2.986268 3.252316 2.924870 2.172960 1.102823 14 H 2.116662 3.439938 3.937993 3.492414 2.246415 6 7 8 9 10 6 C 0.000000 7 H 3.937993 0.000000 8 H 3.397201 2.454089 0.000000 9 H 2.115479 4.304063 2.514880 0.000000 10 H 2.924870 2.740289 3.939718 4.220486 0.000000 11 H 3.459506 2.480763 4.246430 4.950122 1.755056 12 H 2.159949 4.365148 4.950122 4.246430 2.420238 13 H 2.133476 3.763715 4.220485 3.939718 3.065761 14 H 1.087199 5.024211 4.304063 2.454089 3.763715 11 12 13 14 11 H 0.000000 12 H 2.577547 0.000000 13 H 2.420238 1.755056 0.000000 14 H 4.365148 2.480763 2.740289 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 -1.259784 0.726043 0.104234 2 6 0 -1.259783 -0.726044 -0.104234 3 6 0 -0.113506 -1.424808 -0.064311 4 6 0 1.194930 -0.731253 0.239775 5 6 0 1.194929 0.731254 -0.239775 6 6 0 -0.113508 1.424808 0.064311 7 1 0 -0.116088 -2.505285 -0.184986 8 1 0 -2.209394 -1.227446 -0.273009 9 1 0 -2.209396 1.227443 0.273009 10 1 0 1.359367 -0.762424 1.329824 11 1 0 2.036291 -1.272014 -0.207158 12 1 0 2.036290 1.272017 0.207158 13 1 0 1.359366 0.762426 -1.329824 14 1 0 -0.116091 2.505285 0.184986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569345 5.0452313 2.6755552 ********************************************************************** 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) (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 -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05025 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27704 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.00106 -0.00179 0.10975 -0.09830 0.69327 2 2S -0.00012 -0.00019 0.00496 -0.00455 0.03441 3 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 4 2PY 0.00000 0.00005 -0.00004 0.00020 0.00010 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 6 3S 0.00044 0.00227 0.00272 -0.00312 -0.00821 7 3PX 0.00018 0.00094 0.00175 -0.00205 -0.00142 8 3PY 0.00038 -0.00157 0.00029 -0.00026 -0.00070 9 3PZ 0.00001 -0.00015 -0.00025 0.00019 0.00017 10 4XX -0.00003 -0.00004 -0.00124 0.00114 -0.00641 11 4YY 0.00001 -0.00001 -0.00126 0.00112 -0.00677 12 4ZZ -0.00012 -0.00004 -0.00120 0.00104 -0.00675 13 4XY 0.00005 0.00000 -0.00006 -0.00002 0.00001 14 4XZ -0.00001 0.00003 0.00001 0.00001 -0.00006 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00002 16 2 C 1S 0.00106 0.00179 0.10974 0.09831 0.69327 17 2S -0.00012 0.00019 0.00496 0.00455 0.03441 18 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 19 2PY 0.00000 0.00005 0.00004 0.00020 -0.00010 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 21 3S 0.00044 -0.00227 0.00272 0.00312 -0.00821 22 3PX 0.00018 -0.00094 0.00175 0.00205 -0.00142 23 3PY -0.00038 -0.00157 -0.00029 -0.00026 0.00070 24 3PZ -0.00001 -0.00015 0.00025 0.00019 -0.00017 25 4XX -0.00003 0.00004 -0.00124 -0.00114 -0.00641 26 4YY 0.00001 0.00001 -0.00126 -0.00112 -0.00677 27 4ZZ -0.00012 0.00004 -0.00120 -0.00104 -0.00675 28 4XY -0.00005 0.00000 0.00006 -0.00002 -0.00001 29 4XZ 0.00001 0.00003 -0.00001 0.00001 0.00006 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00002 31 3 C 1S 0.02242 0.02451 0.69297 0.69465 -0.11010 32 2S 0.00081 0.00111 0.03444 0.03451 -0.00593 33 2PX -0.00013 -0.00006 0.00007 0.00010 0.00021 34 2PY -0.00013 0.00001 0.00005 0.00005 -0.00017 35 2PZ -0.00001 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00324 0.00430 -0.01058 -0.01065 0.00523 37 3PX 0.00207 0.00183 0.00011 0.00001 -0.00117 38 3PY 0.00143 0.00177 -0.00211 -0.00176 0.00163 39 3PZ 0.00037 0.00045 -0.00041 -0.00025 0.00014 40 4XX -0.00050 -0.00046 -0.00637 -0.00646 0.00083 41 4YY -0.00031 -0.00032 -0.00632 -0.00633 0.00081 42 4ZZ -0.00041 -0.00030 -0.00663 -0.00664 0.00092 43 4XY -0.00008 -0.00013 -0.00012 -0.00009 0.00002 44 4XZ -0.00003 -0.00007 0.00001 0.00004 -0.00002 45 4YZ -0.00005 0.00005 0.00003 0.00004 -0.00001 46 4 C 1S 0.70176 0.70187 -0.02252 -0.02465 0.00245 47 2S 0.03526 0.03566 -0.00133 -0.00120 0.00007 48 2PX -0.00003 0.00002 0.00016 0.00008 0.00006 49 2PY -0.00003 0.00001 -0.00005 0.00014 0.00001 50 2PZ 0.00006 0.00002 -0.00002 0.00009 -0.00002 51 3S -0.01100 -0.01860 0.00274 0.00301 -0.00068 52 3PX 0.00122 0.00141 -0.00171 -0.00111 0.00020 53 3PY 0.00109 -0.00213 0.00008 -0.00051 0.00005 54 3PZ -0.00016 0.00113 0.00019 -0.00071 0.00019 55 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 -0.00603 0.00001 0.00004 0.00000 57 4ZZ -0.00622 -0.00599 0.00006 0.00016 -0.00005 58 4XY -0.00012 -0.00008 -0.00012 -0.00009 0.00004 59 4XZ -0.00004 -0.00007 -0.00005 -0.00004 0.00003 60 4YZ 0.00012 -0.00002 -0.00005 -0.00002 0.00001 61 5 C 1S 0.70176 -0.70187 -0.02252 0.02464 0.00245 62 2S 0.03526 -0.03566 -0.00133 0.00120 0.00007 63 2PX -0.00003 -0.00002 0.00016 -0.00008 0.00006 64 2PY 0.00003 0.00001 0.00005 0.00014 -0.00001 65 2PZ -0.00006 0.00002 0.00002 0.00009 0.00002 66 3S -0.01100 0.01860 0.00274 -0.00301 -0.00068 67 3PX 0.00122 -0.00141 -0.00171 0.00111 0.00020 68 3PY -0.00109 -0.00213 -0.00008 -0.00051 -0.00005 69 3PZ 0.00016 0.00113 -0.00019 -0.00071 -0.00019 70 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 71 4YY -0.00656 0.00603 0.00001 -0.00004 0.00000 72 4ZZ -0.00622 0.00599 0.00006 -0.00016 -0.00005 73 4XY 0.00012 -0.00008 0.00012 -0.00009 -0.00004 74 4XZ 0.00004 -0.00007 0.00005 -0.00004 -0.00003 75 4YZ 0.00012 0.00002 -0.00005 0.00002 0.00001 76 6 C 1S 0.02242 -0.02451 0.69300 -0.69461 -0.11010 77 2S 0.00081 -0.00111 0.03444 -0.03451 -0.00593 78 2PX -0.00013 0.00006 0.00007 -0.00010 0.00021 79 2PY 0.00013 0.00001 -0.00005 0.00005 0.00017 80 2PZ 0.00001 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00324 -0.00430 -0.01058 0.01065 0.00523 82 3PX 0.00207 -0.00183 0.00011 -0.00001 -0.00117 83 3PY -0.00143 0.00177 0.00211 -0.00176 -0.00163 84 3PZ -0.00037 0.00045 0.00041 -0.00025 -0.00014 85 4XX -0.00050 0.00046 -0.00637 0.00646 0.00083 86 4YY -0.00031 0.00032 -0.00632 0.00633 0.00081 87 4ZZ -0.00041 0.00030 -0.00663 0.00664 0.00092 88 4XY 0.00008 -0.00013 0.00012 -0.00009 -0.00002 89 4XZ 0.00003 -0.00007 -0.00001 0.00004 0.00002 90 4YZ -0.00005 -0.00005 0.00003 -0.00004 -0.00001 91 7 H 1S -0.00006 -0.00006 -0.00039 -0.00036 0.00008 92 2S 0.00043 0.00021 0.00078 0.00095 0.00018 93 3PX -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 94 3PY 0.00002 -0.00002 -0.00019 -0.00018 0.00011 95 3PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 96 8 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 97 2S 0.00014 -0.00034 0.00055 0.00044 0.00104 98 3PX 0.00002 -0.00001 0.00004 0.00005 -0.00012 99 3PY 0.00002 0.00002 0.00004 0.00000 -0.00010 100 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 101 9 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 102 2S 0.00014 0.00034 0.00055 -0.00044 0.00104 103 3PX 0.00002 0.00001 0.00004 -0.00005 -0.00012 104 3PY -0.00002 0.00002 -0.00004 0.00000 0.00010 105 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 106 10 H 1S -0.00011 0.00016 -0.00023 -0.00005 0.00000 107 2S 0.00205 0.00182 0.00016 0.00046 -0.00008 108 3PX -0.00004 -0.00002 -0.00002 -0.00006 0.00004 109 3PY 0.00006 0.00001 -0.00008 0.00000 0.00001 110 3PZ 0.00014 0.00020 -0.00008 -0.00006 -0.00001 111 11 H 1S -0.00014 0.00009 0.00004 -0.00009 0.00003 112 2S 0.00162 0.00198 0.00053 -0.00026 0.00014 113 3PX 0.00010 0.00010 -0.00006 -0.00001 -0.00002 114 3PY -0.00008 -0.00007 0.00002 -0.00001 0.00000 115 3PZ -0.00010 -0.00014 0.00002 0.00003 -0.00001 116 12 H 1S -0.00014 -0.00009 0.00004 0.00009 0.00003 117 2S 0.00162 -0.00198 0.00053 0.00026 0.00014 118 3PX 0.00010 -0.00010 -0.00006 0.00001 -0.00002 119 3PY 0.00008 -0.00007 -0.00002 -0.00001 0.00000 120 3PZ 0.00010 -0.00014 -0.00002 0.00003 0.00001 121 13 H 1S -0.00011 -0.00016 -0.00023 0.00005 0.00000 122 2S 0.00205 -0.00182 0.00016 -0.00046 -0.00008 123 3PX -0.00004 0.00002 -0.00002 0.00006 0.00004 124 3PY -0.00006 0.00001 0.00008 0.00000 -0.00001 125 3PZ -0.00014 0.00020 0.00008 -0.00006 0.00001 126 14 H 1S -0.00006 0.00006 -0.00039 0.00036 0.00008 127 2S 0.00043 -0.00021 0.00078 -0.00095 0.00018 128 3PX -0.00007 0.00008 -0.00003 0.00002 -0.00001 129 3PY -0.00002 -0.00002 0.00019 -0.00018 -0.00011 130 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 1 1 C 1S 0.69523 -0.09469 0.10621 0.07334 -0.07828 2 2S 0.03501 0.18108 -0.20722 -0.14553 0.15908 3 2PX 0.00011 0.05532 -0.00142 -0.06514 0.01226 4 2PY -0.00026 -0.02096 0.03865 -0.08490 0.09515 5 2PZ -0.00003 -0.00830 0.00678 -0.00048 0.01583 6 3S -0.01726 0.11477 -0.15148 -0.09214 0.11965 7 3PX -0.00390 0.00573 0.00371 0.00864 -0.02003 8 3PY 0.00315 -0.00491 0.00811 -0.01852 0.02451 9 3PZ 0.00073 -0.00075 0.00139 -0.00189 0.00664 10 4XX -0.00609 0.00052 0.00496 -0.00452 0.00009 11 4YY -0.00602 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0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00002 -0.00110 0.00000 0.00000 0.00000 127 2S -0.00122 -0.00629 -0.00004 -0.00001 0.00000 128 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21658 107 2S 0.12031 0.17868 108 3PX 0.00000 0.00000 0.00016 109 3PY 0.00000 0.00000 0.00000 0.00014 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 111 11 H 1S -0.00044 -0.00764 0.00003 0.00002 0.00006 112 2S 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0.00000 0.00000 0.00033 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 117 2S -0.00005 0.00014 0.00000 -0.00003 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00002 -0.00097 0.00000 0.00000 0.00000 122 2S -0.00128 -0.00547 -0.00001 -0.00002 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21909 117 2S 0.12108 0.17238 118 3PX 0.00000 0.00000 0.00033 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 121 13 H 1S -0.00044 -0.00732 0.00000 0.00000 0.00011 122 2S -0.00764 -0.02332 -0.00007 -0.00003 0.00036 123 3PX 0.00003 0.00015 0.00000 0.00000 0.00000 124 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 125 3PZ 0.00006 0.00005 0.00000 0.00000 0.00000 126 14 H 1S -0.00001 -0.00074 0.00000 0.00000 0.00000 127 2S -0.00072 -0.00341 -0.00004 -0.00001 0.00000 128 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21658 122 2S 0.12031 0.17868 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 126 14 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 127 2S 0.00019 0.00215 -0.00001 -0.00002 0.00000 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.22058 127 2S 0.12061 0.17042 128 3PX 0.00000 0.00000 0.00013 129 3PY 0.00000 0.00000 0.00000 0.00053 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71040 3 2PX 0.75694 4 2PY 0.73200 5 2PZ 0.57719 6 3S 0.49952 7 3PX 0.18724 8 3PY 0.19216 9 3PZ 0.42848 10 4XX -0.00010 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01146 14 4XZ 0.00393 15 4YZ 0.00526 16 2 C 1S 1.99188 17 2S 0.71040 18 2PX 0.75694 19 2PY 0.73200 20 2PZ 0.57719 21 3S 0.49952 22 3PX 0.18724 23 3PY 0.19216 24 3PZ 0.42848 25 4XX -0.00010 26 4YY -0.00053 27 4ZZ -0.02380 28 4XY 0.01146 29 4XZ 0.00393 30 4YZ 0.00526 31 3 C 1S 1.99190 32 2S 0.70959 33 2PX 0.74295 34 2PY 0.73436 35 2PZ 0.56587 36 3S 0.52999 37 3PX 0.17820 38 3PY 0.22352 39 3PZ 0.41420 40 4XX 0.00033 41 4YY 0.00057 42 4ZZ -0.02370 43 4XY 0.00980 44 4XZ 0.00650 45 4YZ 0.00204 46 4 C 1S 1.99215 47 2S 0.68507 48 2PX 0.70434 49 2PY 0.69319 50 2PZ 0.70806 51 3S 0.58880 52 3PX 0.28110 53 3PY 0.24064 54 3PZ 0.31498 55 4XX -0.00510 56 4YY -0.00507 57 4ZZ -0.00616 58 4XY 0.00991 59 4XZ 0.00525 60 4YZ 0.00483 61 5 C 1S 1.99215 62 2S 0.68507 63 2PX 0.70434 64 2PY 0.69319 65 2PZ 0.70806 66 3S 0.58880 67 3PX 0.28110 68 3PY 0.24064 69 3PZ 0.31498 70 4XX -0.00510 71 4YY -0.00507 72 4ZZ -0.00616 73 4XY 0.00991 74 4XZ 0.00525 75 4YZ 0.00483 76 6 C 1S 1.99190 77 2S 0.70959 78 2PX 0.74295 79 2PY 0.73436 80 2PZ 0.56587 81 3S 0.52999 82 3PX 0.17820 83 3PY 0.22352 84 3PZ 0.41420 85 4XX 0.00033 86 4YY 0.00057 87 4ZZ -0.02370 88 4XY 0.00980 89 4XZ 0.00650 90 4YZ 0.00204 91 7 H 1S 0.53706 92 2S 0.36767 93 3PX 0.00203 94 3PY 0.00800 95 3PZ 0.00291 96 8 H 1S 0.53831 97 2S 0.37027 98 3PX 0.00665 99 3PY 0.00331 100 3PZ 0.00293 101 9 H 1S 0.53831 102 2S 0.37027 103 3PX 0.00665 104 3PY 0.00331 105 3PZ 0.00293 106 10 H 1S 0.52943 107 2S 0.34747 108 3PX 0.00246 109 3PY 0.00223 110 3PZ 0.00720 111 11 H 1S 0.53490 112 2S 0.35510 113 3PX 0.00528 114 3PY 0.00344 115 3PZ 0.00321 116 12 H 1S 0.53490 117 2S 0.35510 118 3PX 0.00528 119 3PY 0.00344 120 3PZ 0.00321 121 13 H 1S 0.52943 122 2S 0.34747 123 3PX 0.00246 124 3PY 0.00223 125 3PZ 0.00720 126 14 H 1S 0.53706 127 2S 0.36767 128 3PX 0.00203 129 3PY 0.00800 130 3PZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783975 0.436913 -0.037087 -0.026221 -0.040215 0.657460 2 C 0.436913 4.783975 0.657460 -0.040215 -0.026221 -0.037087 3 C -0.037087 0.657460 4.900244 0.372388 -0.028936 -0.040302 4 C -0.026221 -0.040215 0.372388 4.928629 0.373234 -0.028936 5 C -0.040215 -0.026221 -0.028936 0.373234 4.928629 0.372388 6 C 0.657460 -0.037087 -0.040302 -0.028936 0.372388 4.900244 7 H 0.005021 -0.033908 0.370960 -0.050081 0.003736 0.000342 8 H -0.046371 0.371803 -0.048313 0.006356 -0.000062 0.005886 9 H 0.371803 -0.046371 0.005886 -0.000062 0.006356 -0.048313 10 H 0.003681 -0.007259 -0.042283 0.369887 -0.036834 0.001486 11 H 0.000812 0.003420 -0.029550 0.372794 -0.032695 0.003848 12 H 0.003420 0.000812 0.003848 -0.032695 0.372794 -0.029550 13 H -0.007259 0.003681 0.001486 -0.036834 0.369887 -0.042283 14 H -0.033908 0.005021 0.000342 0.003736 -0.050081 0.370960 7 8 9 10 11 12 1 C 0.005021 -0.046371 0.371803 0.003681 0.000812 0.003420 2 C -0.033908 0.371803 -0.046371 -0.007259 0.003420 0.000812 3 C 0.370960 -0.048313 0.005886 -0.042283 -0.029550 0.003848 4 C -0.050081 0.006356 -0.000062 0.369887 0.372794 -0.032695 5 C 0.003736 -0.000062 0.006356 -0.036834 -0.032695 0.372794 6 C 0.000342 0.005886 -0.048313 0.001486 0.003848 -0.029550 7 H 0.633079 -0.008747 -0.000175 0.002491 -0.004967 -0.000151 8 H -0.008747 0.646980 -0.005575 -0.000177 -0.000155 0.000009 9 H -0.000175 -0.005575 0.646980 0.000007 0.000009 -0.000155 10 H 0.002491 -0.000177 0.000007 0.636620 -0.037951 -0.007828 11 H -0.004967 -0.000155 0.000009 -0.037951 0.634365 -0.000027 12 H -0.000151 0.000009 -0.000155 -0.007828 -0.000027 0.634365 13 H 0.000056 0.000007 -0.000177 0.006899 -0.007828 -0.037951 14 H 0.000013 -0.000175 -0.008747 0.000056 -0.000151 -0.004967 13 14 1 C -0.007259 -0.033908 2 C 0.003681 0.005021 3 C 0.001486 0.000342 4 C -0.036834 0.003736 5 C 0.369887 -0.050081 6 C -0.042283 0.370960 7 H 0.000056 0.000013 8 H 0.000007 -0.000175 9 H -0.000177 -0.008747 10 H 0.006899 0.000056 11 H -0.007828 -0.000151 12 H -0.037951 -0.004967 13 H 0.636620 0.002491 14 H 0.002491 0.633079 Mulliken charges: 1 1 C -0.072024 2 C -0.072024 3 C -0.086143 4 C -0.211979 5 C -0.211979 6 C -0.086143 7 H 0.082330 8 H 0.078535 9 H 0.078535 10 H 0.111205 11 H 0.098076 12 H 0.098076 13 H 0.111205 14 H 0.082330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006511 2 C 0.006511 3 C -0.003812 4 C -0.002698 5 C -0.002698 6 C -0.003812 Electronic spatial extent (au): = 507.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2394 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6333 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1013 YYYY= -295.9631 ZZZZ= -60.8858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0591 ZZZX= 0.0000 ZZZY= -1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= 2.9381 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186355563960D+02 E-N=-9.771011858316D+02 KE= 2.310926928410D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185211 15.882735 2 O -10.185008 15.888126 3 O -10.181523 15.879493 4 O -10.181519 15.879591 5 O -10.178889 15.879143 6 O -10.178573 15.886578 7 O -0.830774 1.423343 8 O -0.735019 1.486580 9 O -0.734631 1.575764 10 O -0.612649 1.426292 11 O -0.582123 1.407666 12 O -0.499846 0.930582 13 O -0.482139 1.203599 14 O -0.436805 1.017573 15 O -0.414683 1.374865 16 O -0.408913 1.198436 17 O -0.385503 1.194494 18 O -0.364332 1.088542 19 O -0.327820 1.371320 20 O -0.312762 1.331476 21 O -0.299782 1.034986 22 O -0.205978 1.185164 23 V -0.017868 1.274186 24 V 0.086490 1.272522 25 V 0.097811 0.943307 26 V 0.139997 0.928215 27 V 0.141123 1.053615 28 V 0.153568 0.988791 29 V 0.168497 1.271581 30 V 0.173677 1.212480 31 V 0.194807 1.183009 32 V 0.211891 1.075926 33 V 0.233385 1.418067 34 V 0.255591 1.637520 35 V 0.269156 1.458153 36 V 0.340265 1.408234 37 V 0.406462 1.798271 38 V 0.479007 1.620281 39 V 0.481101 1.514448 40 V 0.529346 1.942782 41 V 0.550941 1.764117 42 V 0.577709 1.918053 43 V 0.584538 2.097074 44 V 0.596866 2.240696 45 V 0.607249 2.041691 46 V 0.636253 2.120422 47 V 0.639445 1.990514 48 V 0.640845 2.549702 49 V 0.659776 2.260636 50 V 0.718676 2.249854 51 V 0.727432 2.203856 52 V 0.760349 2.526458 53 V 0.819548 2.546613 54 V 0.830001 2.589154 55 V 0.834675 2.475640 56 V 0.848091 2.549178 57 V 0.855496 2.491222 58 V 0.892222 2.400232 59 V 0.893788 2.591524 60 V 0.929131 2.487685 61 V 0.929193 2.560600 62 V 0.960109 2.434321 63 V 1.050255 2.162046 64 V 1.050702 2.141519 65 V 1.063450 2.164970 66 V 1.163722 2.258440 67 V 1.243847 2.313417 68 V 1.311594 2.373576 69 V 1.334968 2.337017 70 V 1.370772 2.440961 71 V 1.408885 2.458641 72 V 1.431321 2.547676 73 V 1.481070 2.528599 74 V 1.523582 2.589109 75 V 1.652561 2.655688 76 V 1.696549 2.952506 77 V 1.770216 2.911224 78 V 1.801714 2.911394 79 V 1.833153 2.885965 80 V 1.866791 3.197243 81 V 1.878083 3.096671 82 V 1.880065 3.286228 83 V 1.902198 2.973710 84 V 1.954943 3.254626 85 V 1.995910 3.080265 86 V 2.024919 3.299785 87 V 2.030111 3.185318 88 V 2.091816 3.299877 89 V 2.122834 3.257711 90 V 2.171334 3.369267 91 V 2.181938 3.277111 92 V 2.249356 3.177929 93 V 2.322217 3.366885 94 V 2.332870 3.629806 95 V 2.347509 3.368133 96 V 2.379912 3.567630 97 V 2.391297 3.297245 98 V 2.445087 3.368987 99 V 2.455608 3.454080 100 V 2.465264 3.775283 101 V 2.478682 3.763956 102 V 2.492612 3.601990 103 V 2.530622 4.019459 104 V 2.562295 3.785165 105 V 2.595384 3.613552 106 V 2.635072 3.705325 107 V 2.667109 3.773290 108 V 2.673040 3.828119 109 V 2.703322 3.766451 110 V 2.819911 3.827894 111 V 2.831780 4.117025 112 V 2.885124 4.038626 113 V 2.892100 4.144727 114 V 3.014959 4.431141 115 V 3.027738 4.639771 116 V 3.250022 4.925033 117 V 3.261187 4.914225 118 V 3.270305 4.807185 119 V 3.277035 4.926599 120 V 3.316196 4.973005 121 V 3.430133 5.165587 122 V 3.480939 5.084707 123 V 3.526962 5.278828 124 V 3.769551 5.743467 125 V 4.154749 10.064169 126 V 4.226246 10.092491 127 V 4.313723 9.938771 128 V 4.513740 10.099189 129 V 4.528353 10.028886 130 V 4.763872 10.180304 Total kinetic energy from orbitals= 2.310926928410D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|C6H8|AD5215|27-N ov-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine gfprint pop=full||Title Card Required||0,1|C,1.2513604049,- 0.7239357009,0.1187115645|C,1.2514981283,0.7236979121,-0.1187170826|C, 0.1052883997,1.423229253,-0.092757025|C,-1.203213224,0.7360117373,0.22 51208889|C,-1.2033537926,-0.7357817367,-0.2251224767|C,0.1050173553,-1 .4232486098,0.0927533674|H,0.1079730765,2.501080897,-0.2349889344|H,2. 2011566281,1.2215379,-0.2974736855|H,2.200924308,-1.2219566284,0.29746 66937|H,-1.3676450496,0.7889635899,1.3143299667|H,-2.0445242632,1.2678 191906,-0.2325222814|H,-2.0447654563,-1.2674288695,0.2325219634|H,-1.3 677973784,-0.7887021984,-1.3143313076|H,0.1074968633,-2.5011007361,0.2 349853486||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=1.4 52e-009|RMSF=7.568e-006|Dipole=-0.1548394,0.0000148,0.0000001|Quadrupo le=1.1395661,0.8752441,-2.0148101,-0.0000255,-0.0000348,-0.3394872|PG= C01 [X(C6H8)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 6 minutes 31.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 15:23:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2513604049,-0.7239357009,0.1187115645 C,0,1.2514981283,0.7236979121,-0.1187170826 C,0,0.1052883997,1.423229253,-0.092757025 C,0,-1.203213224,0.7360117373,0.2251208889 C,0,-1.2033537926,-0.7357817367,-0.2251224767 C,0,0.1050173553,-1.4232486098,0.0927533674 H,0,0.1079730765,2.501080897,-0.2349889344 H,0,2.2011566281,1.2215379,-0.2974736855 H,0,2.200924308,-1.2219566284,0.2974666937 H,0,-1.3676450496,0.7889635899,1.3143299667 H,0,-2.0445242632,1.2678191906,-0.2325222814 H,0,-2.0447654563,-1.2674288695,0.2325219634 H,0,-1.3677973784,-0.7887021984,-1.3143313076 H,0,0.1074968633,-2.5011007361,0.2349853486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3431 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5118 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5391 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1028 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5118 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7153 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.5965 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.6782 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7153 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5965 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.6782 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.396 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.7794 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 118.7057 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9167 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.3546 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.8672 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5617 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.9954 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 105.9492 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9167 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.9954 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5617 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.8672 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.3546 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 105.9492 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.396 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.7794 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 118.7057 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.8102 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3337 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -167.3337 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 11.5225 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.919 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 177.9044 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -176.9133 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,14) -0.9279 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.919 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 177.9044 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.9133 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) -0.9279 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.072 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.841 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -153.2902 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,5) 153.8603 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,10) -85.2267 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,11) 30.642 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.212 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 165.9216 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -77.9987 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -77.9987 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 45.7109 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.7905 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 165.9216 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -70.3688 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) 45.7109 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.072 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) 153.8603 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) -153.2902 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) 30.642 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.841 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -85.2267 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 1.251360 -0.723936 0.118712 2 6 0 1.251498 0.723698 -0.118717 3 6 0 0.105288 1.423229 -0.092757 4 6 0 -1.203213 0.736012 0.225121 5 6 0 -1.203354 -0.735782 -0.225122 6 6 0 0.105017 -1.423249 0.092753 7 1 0 0.107973 2.501081 -0.234989 8 1 0 2.201157 1.221538 -0.297474 9 1 0 2.200924 -1.221957 0.297467 10 1 0 -1.367645 0.788964 1.314330 11 1 0 -2.044524 1.267819 -0.232522 12 1 0 -2.044765 -1.267429 0.232522 13 1 0 -1.367797 -0.788702 -1.314331 14 1 0 0.107497 -2.501101 0.234985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466975 0.000000 3 C 2.443055 1.343062 0.000000 4 C 2.857919 2.478706 1.511784 0.000000 5 C 2.478706 2.857919 2.528121 1.539122 0.000000 6 C 1.343062 2.443055 2.852517 2.528121 1.511784 7 H 3.439938 2.116662 1.087199 2.246415 3.492414 8 H 2.204584 1.087037 2.115479 3.478301 3.927725 9 H 1.087037 2.204584 3.397201 3.927725 3.478301 10 H 3.252316 2.986268 2.133476 1.102823 2.172960 11 H 3.866951 3.342571 2.159949 1.095473 2.173025 12 H 3.342571 3.866951 3.459506 2.173025 1.095473 13 H 2.986268 3.252316 2.924870 2.172960 1.102823 14 H 2.116662 3.439938 3.937993 3.492414 2.246415 6 7 8 9 10 6 C 0.000000 7 H 3.937993 0.000000 8 H 3.397201 2.454089 0.000000 9 H 2.115479 4.304063 2.514880 0.000000 10 H 2.924870 2.740289 3.939718 4.220486 0.000000 11 H 3.459506 2.480763 4.246430 4.950122 1.755056 12 H 2.159949 4.365148 4.950122 4.246430 2.420238 13 H 2.133476 3.763715 4.220485 3.939718 3.065761 14 H 1.087199 5.024211 4.304063 2.454089 3.763715 11 12 13 14 11 H 0.000000 12 H 2.577547 0.000000 13 H 2.420238 1.755056 0.000000 14 H 4.365148 2.480763 2.740289 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 -1.259784 0.726043 0.104234 2 6 0 -1.259783 -0.726044 -0.104234 3 6 0 -0.113506 -1.424808 -0.064311 4 6 0 1.194930 -0.731253 0.239775 5 6 0 1.194929 0.731254 -0.239775 6 6 0 -0.113508 1.424808 0.064311 7 1 0 -0.116088 -2.505285 -0.184986 8 1 0 -2.209394 -1.227446 -0.273009 9 1 0 -2.209396 1.227443 0.273009 10 1 0 1.359367 -0.762424 1.329824 11 1 0 2.036291 -1.272014 -0.207158 12 1 0 2.036290 1.272017 0.207158 13 1 0 1.359366 0.762426 -1.329824 14 1 0 -0.116091 2.505285 0.184986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569345 5.0452313 2.6755552 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.380647249869 1.372021737804 0.196973665836 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 -2.380647249869 1.372021737804 0.196973665836 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 -2.380647249869 1.372021737804 0.196973665836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.380647249869 1.372021737804 0.196973665836 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.380645352114 -1.372024954834 -0.196973699043 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 -2.380645352114 -1.372024954834 -0.196973699043 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 -2.380645352114 -1.372024954834 -0.196973699043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.380645352114 -1.372024954834 -0.196973699043 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214495995024 -2.692496323014 -0.121529417659 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 -0.214495995024 -2.692496323014 -0.121529417659 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 -0.214495995024 -2.692496323014 -0.121529417659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214495995024 -2.692496323014 -0.121529417659 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258089559862 -1.381867574237 0.453108526397 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 2.258089559862 -1.381867574237 0.453108526397 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 2.258089559862 -1.381867574237 0.453108526397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258089559862 -1.381867574237 0.453108526397 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258087639265 1.381870623796 -0.453108529207 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 2.258087639265 1.381870623796 -0.453108529207 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 2.258087639265 1.381870623796 -0.453108529207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258087639265 1.381870623796 -0.453108529207 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.214499691216 2.692496055037 0.121529445730 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 -0.214499691216 2.692496055037 0.121529445730 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 -0.214499691216 2.692496055037 0.121529445730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.214499691216 2.692496055037 0.121529445730 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.219374055627 -4.734303196949 -0.349573628029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.219374055627 -4.734303196949 -0.349573628029 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 -0.219374055627 -4.734303196949 -0.349573628029 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 -4.175149816313 -2.319537504536 -0.515912444208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 -4.175149816313 -2.319537504536 -0.515912444208 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 -4.175149816313 -2.319537504536 -0.515912444208 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 -4.175153008773 2.319531816574 0.515912488517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 -4.175153008773 2.319531816574 0.515912488517 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 -4.175153008773 2.319531816574 0.515912488517 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 2.568831891841 -1.440772123690 2.513002531546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 2.568831891841 -1.440772123690 2.513002531546 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 2.568831891841 -1.440772123690 2.513002531546 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.848032767529 -2.403757933615 -0.391471424903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.848032767529 -2.403757933615 -0.391471424903 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.848032767529 -2.403757933615 -0.391471424903 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 3.848029512058 2.403763158454 0.391471285815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 3.848029512058 2.403763158454 0.391471285815 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 3.848029512058 2.403763158454 0.391471285815 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.568829769428 1.440775489733 -2.513002561147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.568829769428 1.440775489733 -2.513002561147 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.568829769428 1.440775489733 -2.513002561147 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.219380525559 4.734302906715 0.349573800082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.219380525559 4.734302906715 0.349573800082 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.219380525559 4.734302906715 0.349573800082 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6355563960 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962498 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.34D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.94D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.24D-13 6.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 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) (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 -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58212 -0.49985 -0.48214 -0.43680 -0.41468 Alpha occ. eigenvalues -- -0.40891 -0.38550 -0.36433 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20598 Alpha virt. eigenvalues -- -0.01787 0.08649 0.09781 0.14000 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19481 0.21189 Alpha virt. eigenvalues -- 0.23338 0.25559 0.26916 0.34027 0.40646 Alpha virt. eigenvalues -- 0.47901 0.48110 0.52935 0.55094 0.57771 Alpha virt. eigenvalues -- 0.58454 0.59687 0.60725 0.63625 0.63945 Alpha virt. eigenvalues -- 0.64084 0.65978 0.71868 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83000 0.83468 0.84809 0.85550 Alpha virt. eigenvalues -- 0.89222 0.89379 0.92913 0.92919 0.96011 Alpha virt. eigenvalues -- 1.05025 1.05070 1.06345 1.16372 1.24385 Alpha virt. eigenvalues -- 1.31159 1.33497 1.37077 1.40889 1.43132 Alpha virt. eigenvalues -- 1.48107 1.52358 1.65256 1.69655 1.77022 Alpha virt. eigenvalues -- 1.80171 1.83315 1.86679 1.87808 1.88007 Alpha virt. eigenvalues -- 1.90220 1.95494 1.99591 2.02492 2.03011 Alpha virt. eigenvalues -- 2.09182 2.12283 2.17133 2.18194 2.24936 Alpha virt. eigenvalues -- 2.32222 2.33287 2.34751 2.37991 2.39130 Alpha virt. eigenvalues -- 2.44509 2.45561 2.46526 2.47868 2.49261 Alpha virt. eigenvalues -- 2.53062 2.56229 2.59538 2.63507 2.66711 Alpha virt. eigenvalues -- 2.67304 2.70332 2.81991 2.83178 2.88512 Alpha virt. eigenvalues -- 2.89210 3.01496 3.02774 3.25002 3.26119 Alpha virt. eigenvalues -- 3.27031 3.27703 3.31620 3.43013 3.48094 Alpha virt. eigenvalues -- 3.52696 3.76955 4.15475 4.22625 4.31372 Alpha virt. eigenvalues -- 4.51374 4.52835 4.76387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18521 -10.18501 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.00106 -0.00179 0.10974 -0.09830 0.69327 2 2S -0.00012 -0.00019 0.00496 -0.00455 0.03441 3 2PX -0.00011 0.00000 -0.00020 0.00022 0.00005 4 2PY 0.00000 0.00005 -0.00004 0.00020 0.00010 5 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00001 6 3S 0.00044 0.00227 0.00272 -0.00312 -0.00821 7 3PX 0.00018 0.00094 0.00175 -0.00205 -0.00142 8 3PY 0.00038 -0.00157 0.00029 -0.00026 -0.00070 9 3PZ 0.00001 -0.00015 -0.00025 0.00019 0.00017 10 4XX -0.00003 -0.00004 -0.00124 0.00114 -0.00641 11 4YY 0.00001 -0.00001 -0.00126 0.00112 -0.00677 12 4ZZ -0.00012 -0.00004 -0.00120 0.00104 -0.00675 13 4XY 0.00005 0.00000 -0.00006 -0.00002 0.00001 14 4XZ -0.00001 0.00003 0.00001 0.00001 -0.00006 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00002 16 2 C 1S 0.00106 0.00179 0.10974 0.09831 0.69327 17 2S -0.00012 0.00019 0.00496 0.00455 0.03441 18 2PX -0.00011 0.00000 -0.00020 -0.00022 0.00005 19 2PY 0.00000 0.00005 0.00004 0.00020 -0.00010 20 2PZ 0.00000 -0.00005 -0.00002 0.00000 -0.00001 21 3S 0.00044 -0.00227 0.00272 0.00312 -0.00821 22 3PX 0.00018 -0.00094 0.00175 0.00205 -0.00142 23 3PY -0.00038 -0.00157 -0.00029 -0.00026 0.00070 24 3PZ -0.00001 -0.00015 0.00025 0.00019 -0.00017 25 4XX -0.00003 0.00004 -0.00124 -0.00114 -0.00641 26 4YY 0.00001 0.00001 -0.00126 -0.00112 -0.00677 27 4ZZ -0.00012 0.00004 -0.00120 -0.00104 -0.00675 28 4XY -0.00005 0.00000 0.00006 -0.00002 -0.00001 29 4XZ 0.00001 0.00003 -0.00001 0.00001 0.00006 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00002 31 3 C 1S 0.02242 0.02451 0.69297 0.69464 -0.11010 32 2S 0.00081 0.00111 0.03444 0.03451 -0.00593 33 2PX -0.00013 -0.00006 0.00007 0.00010 0.00021 34 2PY -0.00013 0.00001 0.00005 0.00005 -0.00017 35 2PZ -0.00001 -0.00003 0.00002 0.00004 -0.00002 36 3S 0.00324 0.00430 -0.01058 -0.01065 0.00523 37 3PX 0.00207 0.00183 0.00011 0.00001 -0.00117 38 3PY 0.00143 0.00177 -0.00211 -0.00176 0.00163 39 3PZ 0.00037 0.00045 -0.00041 -0.00025 0.00014 40 4XX -0.00050 -0.00046 -0.00637 -0.00646 0.00083 41 4YY -0.00031 -0.00032 -0.00632 -0.00633 0.00081 42 4ZZ -0.00041 -0.00030 -0.00663 -0.00664 0.00092 43 4XY -0.00008 -0.00013 -0.00012 -0.00009 0.00002 44 4XZ -0.00003 -0.00007 0.00001 0.00004 -0.00002 45 4YZ -0.00005 0.00005 0.00003 0.00004 -0.00001 46 4 C 1S 0.70176 0.70187 -0.02252 -0.02465 0.00245 47 2S 0.03526 0.03566 -0.00133 -0.00120 0.00007 48 2PX -0.00003 0.00002 0.00016 0.00008 0.00006 49 2PY -0.00003 0.00001 -0.00005 0.00014 0.00001 50 2PZ 0.00006 0.00002 -0.00002 0.00009 -0.00002 51 3S -0.01100 -0.01860 0.00274 0.00301 -0.00068 52 3PX 0.00122 0.00141 -0.00171 -0.00111 0.00020 53 3PY 0.00109 -0.00213 0.00008 -0.00051 0.00005 54 3PZ -0.00016 0.00113 0.00019 -0.00071 0.00019 55 4XX -0.00632 -0.00611 -0.00006 0.00000 0.00003 56 4YY -0.00656 -0.00603 0.00001 0.00004 0.00000 57 4ZZ -0.00622 -0.00599 0.00006 0.00016 -0.00005 58 4XY -0.00012 -0.00008 -0.00012 -0.00009 0.00004 59 4XZ -0.00004 -0.00007 -0.00005 -0.00004 0.00003 60 4YZ 0.00012 -0.00002 -0.00005 -0.00002 0.00001 61 5 C 1S 0.70176 -0.70187 -0.02252 0.02464 0.00245 62 2S 0.03526 -0.03566 -0.00133 0.00120 0.00007 63 2PX -0.00003 -0.00002 0.00016 -0.00008 0.00006 64 2PY 0.00003 0.00001 0.00005 0.00014 -0.00001 65 2PZ -0.00006 0.00002 0.00002 0.00009 0.00002 66 3S -0.01100 0.01860 0.00274 -0.00301 -0.00068 67 3PX 0.00122 -0.00141 -0.00171 0.00111 0.00020 68 3PY -0.00109 -0.00213 -0.00008 -0.00051 -0.00005 69 3PZ 0.00016 0.00113 -0.00019 -0.00071 -0.00019 70 4XX -0.00632 0.00611 -0.00006 0.00000 0.00003 71 4YY -0.00656 0.00603 0.00001 -0.00004 0.00000 72 4ZZ -0.00622 0.00599 0.00006 -0.00016 -0.00005 73 4XY 0.00012 -0.00008 0.00012 -0.00009 -0.00004 74 4XZ 0.00004 -0.00007 0.00005 -0.00004 -0.00003 75 4YZ 0.00012 0.00002 -0.00005 0.00002 0.00001 76 6 C 1S 0.02242 -0.02451 0.69300 -0.69462 -0.11010 77 2S 0.00081 -0.00111 0.03444 -0.03451 -0.00593 78 2PX -0.00013 0.00006 0.00007 -0.00010 0.00021 79 2PY 0.00013 0.00001 -0.00005 0.00005 0.00017 80 2PZ 0.00001 -0.00003 -0.00002 0.00004 0.00002 81 3S 0.00324 -0.00430 -0.01058 0.01065 0.00523 82 3PX 0.00207 -0.00183 0.00011 -0.00001 -0.00117 83 3PY -0.00143 0.00177 0.00211 -0.00176 -0.00163 84 3PZ -0.00037 0.00045 0.00041 -0.00025 -0.00014 85 4XX -0.00050 0.00046 -0.00637 0.00646 0.00083 86 4YY -0.00031 0.00032 -0.00632 0.00633 0.00081 87 4ZZ -0.00041 0.00030 -0.00663 0.00664 0.00092 88 4XY 0.00008 -0.00013 0.00012 -0.00009 -0.00002 89 4XZ 0.00003 -0.00007 -0.00001 0.00004 0.00002 90 4YZ -0.00005 -0.00005 0.00003 -0.00004 -0.00001 91 7 H 1S -0.00006 -0.00006 -0.00039 -0.00036 0.00008 92 2S 0.00043 0.00021 0.00078 0.00095 0.00018 93 3PX -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 94 3PY 0.00002 -0.00002 -0.00019 -0.00018 0.00011 95 3PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 96 8 H 1S -0.00003 -0.00007 -0.00004 0.00000 -0.00038 97 2S 0.00014 -0.00034 0.00055 0.00044 0.00104 98 3PX 0.00002 -0.00001 0.00004 0.00005 -0.00012 99 3PY 0.00002 0.00002 0.00004 0.00000 -0.00010 100 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 101 9 H 1S -0.00003 0.00007 -0.00004 0.00000 -0.00038 102 2S 0.00014 0.00034 0.00055 -0.00044 0.00104 103 3PX 0.00002 0.00001 0.00004 -0.00005 -0.00012 104 3PY -0.00002 0.00002 -0.00004 0.00000 0.00010 105 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 106 10 H 1S -0.00011 0.00016 -0.00023 -0.00005 0.00000 107 2S 0.00205 0.00182 0.00016 0.00046 -0.00008 108 3PX -0.00004 -0.00002 -0.00002 -0.00006 0.00004 109 3PY 0.00006 0.00001 -0.00008 0.00000 0.00001 110 3PZ 0.00014 0.00020 -0.00008 -0.00006 -0.00001 111 11 H 1S -0.00014 0.00009 0.00004 -0.00009 0.00003 112 2S 0.00162 0.00198 0.00053 -0.00026 0.00014 113 3PX 0.00010 0.00010 -0.00006 -0.00001 -0.00002 114 3PY -0.00008 -0.00007 0.00002 -0.00001 0.00000 115 3PZ -0.00010 -0.00014 0.00002 0.00003 -0.00001 116 12 H 1S -0.00014 -0.00009 0.00004 0.00009 0.00003 117 2S 0.00162 -0.00198 0.00053 0.00026 0.00014 118 3PX 0.00010 -0.00010 -0.00006 0.00001 -0.00002 119 3PY 0.00008 -0.00007 -0.00002 -0.00001 0.00000 120 3PZ 0.00010 -0.00014 -0.00002 0.00003 0.00001 121 13 H 1S -0.00011 -0.00016 -0.00023 0.00005 0.00000 122 2S 0.00205 -0.00182 0.00016 -0.00046 -0.00008 123 3PX -0.00004 0.00002 -0.00002 0.00006 0.00004 124 3PY -0.00006 0.00001 0.00008 0.00000 -0.00001 125 3PZ -0.00014 0.00020 0.00008 -0.00006 0.00001 126 14 H 1S -0.00006 0.00006 -0.00039 0.00036 0.00008 127 2S 0.00043 -0.00021 0.00078 -0.00095 0.00018 128 3PX -0.00007 0.00008 -0.00003 0.00002 -0.00001 129 3PY -0.00002 -0.00002 0.00019 -0.00018 -0.00011 130 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83077 -0.73502 -0.73463 -0.61265 1 1 C 1S 0.69523 -0.09469 0.10621 0.07334 -0.07828 2 2S 0.03501 0.18108 -0.20722 -0.14553 0.15908 3 2PX 0.00011 0.05532 -0.00142 -0.06514 0.01226 4 2PY -0.00026 -0.02096 0.03865 -0.08490 0.09515 5 2PZ -0.00003 -0.00830 0.00678 -0.00048 0.01583 6 3S -0.01726 0.11477 -0.15148 -0.09214 0.11965 7 3PX -0.00390 0.00573 0.00371 0.00864 -0.02003 8 3PY 0.00315 -0.00491 0.00811 -0.01852 0.02451 9 3PZ 0.00073 -0.00075 0.00139 -0.00189 0.00664 10 4XX -0.00609 0.00052 0.00496 -0.00452 0.00009 11 4YY -0.00602 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0.00000 0.00000 0.00033 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 117 2S -0.00005 0.00014 0.00000 -0.00003 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S -0.00002 -0.00097 0.00000 0.00000 0.00000 122 2S -0.00128 -0.00547 -0.00001 -0.00002 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21909 117 2S 0.12108 0.17238 118 3PX 0.00000 0.00000 0.00033 119 3PY 0.00000 0.00000 0.00000 0.00021 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 121 13 H 1S -0.00044 -0.00732 0.00000 0.00000 0.00011 122 2S -0.00764 -0.02332 -0.00007 -0.00003 0.00036 123 3PX 0.00003 0.00015 0.00000 0.00000 0.00000 124 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 125 3PZ 0.00006 0.00005 0.00000 0.00000 0.00000 126 14 H 1S -0.00001 -0.00074 0.00000 0.00000 0.00000 127 2S -0.00072 -0.00341 -0.00004 -0.00001 0.00000 128 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21658 122 2S 0.12031 0.17868 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 126 14 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 127 2S 0.00019 0.00215 -0.00001 -0.00002 0.00000 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.22058 127 2S 0.12061 0.17042 128 3PX 0.00000 0.00000 0.00013 129 3PY 0.00000 0.00000 0.00000 0.00053 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71040 3 2PX 0.75694 4 2PY 0.73200 5 2PZ 0.57719 6 3S 0.49952 7 3PX 0.18724 8 3PY 0.19216 9 3PZ 0.42848 10 4XX -0.00010 11 4YY -0.00053 12 4ZZ -0.02380 13 4XY 0.01146 14 4XZ 0.00393 15 4YZ 0.00526 16 2 C 1S 1.99188 17 2S 0.71040 18 2PX 0.75694 19 2PY 0.73200 20 2PZ 0.57719 21 3S 0.49952 22 3PX 0.18724 23 3PY 0.19216 24 3PZ 0.42848 25 4XX -0.00010 26 4YY -0.00053 27 4ZZ -0.02380 28 4XY 0.01146 29 4XZ 0.00393 30 4YZ 0.00526 31 3 C 1S 1.99190 32 2S 0.70959 33 2PX 0.74295 34 2PY 0.73436 35 2PZ 0.56587 36 3S 0.52999 37 3PX 0.17820 38 3PY 0.22352 39 3PZ 0.41420 40 4XX 0.00033 41 4YY 0.00057 42 4ZZ -0.02370 43 4XY 0.00980 44 4XZ 0.00650 45 4YZ 0.00204 46 4 C 1S 1.99215 47 2S 0.68507 48 2PX 0.70434 49 2PY 0.69319 50 2PZ 0.70806 51 3S 0.58880 52 3PX 0.28110 53 3PY 0.24064 54 3PZ 0.31498 55 4XX -0.00510 56 4YY -0.00507 57 4ZZ -0.00616 58 4XY 0.00991 59 4XZ 0.00525 60 4YZ 0.00483 61 5 C 1S 1.99215 62 2S 0.68507 63 2PX 0.70434 64 2PY 0.69319 65 2PZ 0.70806 66 3S 0.58880 67 3PX 0.28110 68 3PY 0.24064 69 3PZ 0.31498 70 4XX -0.00510 71 4YY -0.00507 72 4ZZ -0.00616 73 4XY 0.00991 74 4XZ 0.00525 75 4YZ 0.00483 76 6 C 1S 1.99190 77 2S 0.70959 78 2PX 0.74295 79 2PY 0.73436 80 2PZ 0.56587 81 3S 0.52999 82 3PX 0.17820 83 3PY 0.22352 84 3PZ 0.41420 85 4XX 0.00033 86 4YY 0.00057 87 4ZZ -0.02370 88 4XY 0.00980 89 4XZ 0.00650 90 4YZ 0.00204 91 7 H 1S 0.53706 92 2S 0.36767 93 3PX 0.00203 94 3PY 0.00800 95 3PZ 0.00291 96 8 H 1S 0.53831 97 2S 0.37027 98 3PX 0.00665 99 3PY 0.00331 100 3PZ 0.00293 101 9 H 1S 0.53831 102 2S 0.37027 103 3PX 0.00665 104 3PY 0.00331 105 3PZ 0.00293 106 10 H 1S 0.52943 107 2S 0.34747 108 3PX 0.00246 109 3PY 0.00223 110 3PZ 0.00720 111 11 H 1S 0.53490 112 2S 0.35510 113 3PX 0.00528 114 3PY 0.00344 115 3PZ 0.00321 116 12 H 1S 0.53490 117 2S 0.35510 118 3PX 0.00528 119 3PY 0.00344 120 3PZ 0.00321 121 13 H 1S 0.52943 122 2S 0.34747 123 3PX 0.00246 124 3PY 0.00223 125 3PZ 0.00720 126 14 H 1S 0.53706 127 2S 0.36767 128 3PX 0.00203 129 3PY 0.00800 130 3PZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783975 0.436913 -0.037087 -0.026221 -0.040216 0.657460 2 C 0.436913 4.783975 0.657460 -0.040216 -0.026221 -0.037087 3 C -0.037087 0.657460 4.900244 0.372388 -0.028936 -0.040302 4 C -0.026221 -0.040216 0.372388 4.928629 0.373234 -0.028936 5 C -0.040216 -0.026221 -0.028936 0.373234 4.928629 0.372388 6 C 0.657460 -0.037087 -0.040302 -0.028936 0.372388 4.900244 7 H 0.005021 -0.033908 0.370960 -0.050081 0.003736 0.000342 8 H -0.046371 0.371803 -0.048313 0.006356 -0.000062 0.005886 9 H 0.371803 -0.046371 0.005886 -0.000062 0.006356 -0.048313 10 H 0.003681 -0.007259 -0.042283 0.369887 -0.036834 0.001486 11 H 0.000812 0.003420 -0.029550 0.372794 -0.032695 0.003848 12 H 0.003420 0.000812 0.003848 -0.032695 0.372794 -0.029550 13 H -0.007259 0.003681 0.001486 -0.036834 0.369887 -0.042283 14 H -0.033908 0.005021 0.000342 0.003736 -0.050081 0.370960 7 8 9 10 11 12 1 C 0.005021 -0.046371 0.371803 0.003681 0.000812 0.003420 2 C -0.033908 0.371803 -0.046371 -0.007259 0.003420 0.000812 3 C 0.370960 -0.048313 0.005886 -0.042283 -0.029550 0.003848 4 C -0.050081 0.006356 -0.000062 0.369887 0.372794 -0.032695 5 C 0.003736 -0.000062 0.006356 -0.036834 -0.032695 0.372794 6 C 0.000342 0.005886 -0.048313 0.001486 0.003848 -0.029550 7 H 0.633079 -0.008747 -0.000175 0.002491 -0.004967 -0.000151 8 H -0.008747 0.646980 -0.005575 -0.000177 -0.000155 0.000009 9 H -0.000175 -0.005575 0.646980 0.000007 0.000009 -0.000155 10 H 0.002491 -0.000177 0.000007 0.636620 -0.037951 -0.007828 11 H -0.004967 -0.000155 0.000009 -0.037951 0.634365 -0.000027 12 H -0.000151 0.000009 -0.000155 -0.007828 -0.000027 0.634365 13 H 0.000056 0.000007 -0.000177 0.006899 -0.007828 -0.037951 14 H 0.000013 -0.000175 -0.008747 0.000056 -0.000151 -0.004967 13 14 1 C -0.007259 -0.033908 2 C 0.003681 0.005021 3 C 0.001486 0.000342 4 C -0.036834 0.003736 5 C 0.369887 -0.050081 6 C -0.042283 0.370960 7 H 0.000056 0.000013 8 H 0.000007 -0.000175 9 H -0.000177 -0.008747 10 H 0.006899 0.000056 11 H -0.007828 -0.000151 12 H -0.037951 -0.004967 13 H 0.636620 0.002491 14 H 0.002491 0.633079 Mulliken charges: 1 1 C -0.072024 2 C -0.072024 3 C -0.086143 4 C -0.211979 5 C -0.211979 6 C -0.086143 7 H 0.082330 8 H 0.078535 9 H 0.078535 10 H 0.111205 11 H 0.098076 12 H 0.098076 13 H 0.111205 14 H 0.082330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006511 2 C 0.006511 3 C -0.003812 4 C -0.002698 5 C -0.002698 6 C -0.003812 APT charges: 1 1 C -0.000912 2 C -0.000912 3 C -0.030811 4 C 0.100462 5 C 0.100462 6 C -0.030811 7 H -0.000662 8 H 0.002938 9 H 0.002938 10 H -0.041713 11 H -0.029303 12 H -0.029303 13 H -0.041713 14 H -0.000662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002026 2 C 0.002026 3 C -0.031473 4 C 0.029446 5 C 0.029446 6 C -0.031473 Electronic spatial extent (au): = 507.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6053 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1939 ZZ= -2.7267 XY= 0.0000 XZ= 0.0000 YZ= 0.3786 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6047 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2394 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6333 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1013 YYYY= -295.9631 ZZZZ= -60.8858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0591 ZZZX= 0.0000 ZZZY= -1.8891 XXYY= -102.1635 XXZZ= -65.2880 YYZZ= -67.1202 XXYZ= 2.9381 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186355563960D+02 E-N=-9.771011868247D+02 KE= 2.310926931444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185211 15.882735 2 O -10.185008 15.888126 3 O -10.181523 15.879493 4 O -10.181519 15.879591 5 O -10.178889 15.879143 6 O -10.178573 15.886578 7 O -0.830774 1.423343 8 O -0.735019 1.486580 9 O -0.734631 1.575764 10 O -0.612649 1.426292 11 O -0.582123 1.407666 12 O -0.499846 0.930582 13 O -0.482139 1.203599 14 O -0.436805 1.017573 15 O -0.414683 1.374865 16 O -0.408913 1.198436 17 O -0.385503 1.194494 18 O -0.364332 1.088542 19 O -0.327820 1.371320 20 O -0.312762 1.331476 21 O -0.299782 1.034986 22 O -0.205978 1.185164 23 V -0.017868 1.274186 24 V 0.086490 1.272522 25 V 0.097811 0.943307 26 V 0.139997 0.928215 27 V 0.141123 1.053615 28 V 0.153568 0.988791 29 V 0.168497 1.271581 30 V 0.173677 1.212480 31 V 0.194807 1.183009 32 V 0.211891 1.075926 33 V 0.233385 1.418067 34 V 0.255591 1.637520 35 V 0.269156 1.458153 36 V 0.340265 1.408234 37 V 0.406462 1.798272 38 V 0.479007 1.620281 39 V 0.481101 1.514448 40 V 0.529346 1.942782 41 V 0.550941 1.764117 42 V 0.577709 1.918053 43 V 0.584538 2.097074 44 V 0.596866 2.240696 45 V 0.607249 2.041691 46 V 0.636253 2.120422 47 V 0.639445 1.990514 48 V 0.640845 2.549702 49 V 0.659776 2.260636 50 V 0.718676 2.249854 51 V 0.727432 2.203856 52 V 0.760349 2.526458 53 V 0.819548 2.546613 54 V 0.830001 2.589154 55 V 0.834675 2.475640 56 V 0.848091 2.549178 57 V 0.855496 2.491222 58 V 0.892221 2.400232 59 V 0.893788 2.591524 60 V 0.929131 2.487685 61 V 0.929193 2.560600 62 V 0.960109 2.434321 63 V 1.050255 2.162046 64 V 1.050702 2.141519 65 V 1.063450 2.164970 66 V 1.163722 2.258440 67 V 1.243847 2.313417 68 V 1.311594 2.373576 69 V 1.334968 2.337017 70 V 1.370772 2.440961 71 V 1.408885 2.458641 72 V 1.431321 2.547676 73 V 1.481070 2.528599 74 V 1.523582 2.589109 75 V 1.652561 2.655688 76 V 1.696549 2.952506 77 V 1.770216 2.911224 78 V 1.801714 2.911394 79 V 1.833153 2.885965 80 V 1.866791 3.197243 81 V 1.878083 3.096671 82 V 1.880065 3.286228 83 V 1.902198 2.973710 84 V 1.954943 3.254626 85 V 1.995910 3.080265 86 V 2.024919 3.299785 87 V 2.030111 3.185318 88 V 2.091816 3.299877 89 V 2.122834 3.257711 90 V 2.171334 3.369267 91 V 2.181938 3.277111 92 V 2.249356 3.177929 93 V 2.322217 3.366885 94 V 2.332870 3.629806 95 V 2.347509 3.368133 96 V 2.379912 3.567630 97 V 2.391297 3.297245 98 V 2.445087 3.368987 99 V 2.455608 3.454080 100 V 2.465264 3.775283 101 V 2.478682 3.763956 102 V 2.492612 3.601990 103 V 2.530622 4.019459 104 V 2.562295 3.785165 105 V 2.595384 3.613552 106 V 2.635072 3.705325 107 V 2.667109 3.773290 108 V 2.673040 3.828119 109 V 2.703322 3.766451 110 V 2.819911 3.827894 111 V 2.831780 4.117025 112 V 2.885124 4.038626 113 V 2.892100 4.144727 114 V 3.014959 4.431141 115 V 3.027738 4.639771 116 V 3.250022 4.925033 117 V 3.261187 4.914225 118 V 3.270305 4.807185 119 V 3.277035 4.926599 120 V 3.316196 4.973005 121 V 3.430133 5.165587 122 V 3.480939 5.084707 123 V 3.526962 5.278828 124 V 3.769551 5.743467 125 V 4.154749 10.064169 126 V 4.226246 10.092491 127 V 4.313723 9.938771 128 V 4.513740 10.099189 129 V 4.528353 10.028886 130 V 4.763872 10.180304 Total kinetic energy from orbitals= 2.310926931444D+02 Exact polarizability: 69.792 0.000 69.794 0.000 1.558 35.247 Approx polarizability: 106.319 0.000 106.648 0.000 2.378 52.213 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 --- -12.5432 -7.7258 -4.8719 -0.0004 0.0003 0.0006 Low frequencies --- 189.0208 300.5205 479.9635 Diagonal vibrational polarizability: 0.9973280 1.1349999 3.8305738 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 -- 189.0208 300.5200 479.9635 Red. masses -- 1.7762 2.2020 2.7129 Frc consts -- 0.0374 0.1172 0.3682 IR Inten -- 0.5522 0.7587 5.0638 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 0.10 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.10 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 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 10 1 0.29 -0.29 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 12 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 13 1 0.29 0.29 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 4 5 6 A A A Frequencies -- 519.5589 572.1518 674.4318 Red. masses -- 2.1479 5.4076 1.2854 Frc consts -- 0.3416 1.0430 0.3445 IR Inten -- 0.2303 0.1713 49.2757 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 -0.01 0.01 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.01 -0.03 11 1 -0.13 -0.05 -0.23 0.03 -0.20 0.03 -0.13 0.01 -0.16 12 1 -0.13 0.05 0.23 0.03 0.20 -0.03 0.13 0.01 -0.16 13 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.01 -0.03 14 1 -0.01 -0.01 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 7 8 9 A A A Frequencies -- 761.6828 781.7481 856.7173 Red. masses -- 1.6513 1.4970 3.3201 Frc consts -- 0.5645 0.5390 1.4357 IR Inten -- 8.4137 0.7334 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.12 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.12 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 0.06 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 8 1 -0.13 -0.06 0.24 -0.02 -0.03 0.26 0.14 -0.05 -0.05 9 1 0.13 -0.06 0.24 -0.02 0.03 -0.26 0.14 0.05 0.05 10 1 0.22 -0.42 0.04 -0.11 0.00 -0.01 0.05 0.04 -0.10 11 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 12 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 13 1 -0.22 -0.42 0.04 -0.11 0.00 0.01 0.05 -0.04 0.10 14 1 -0.06 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 935.4890 969.2901 973.9662 Red. masses -- 2.2535 2.7473 1.3337 Frc consts -- 1.1619 1.5208 0.7454 IR Inten -- 5.5476 0.6721 2.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 -0.12 0.20 0.06 -0.03 0.01 0.08 2 6 0.05 -0.04 0.01 -0.12 -0.20 -0.06 0.03 0.01 0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.04 -0.07 4 6 -0.15 -0.05 -0.03 0.03 0.08 -0.04 -0.03 0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.08 0.04 0.03 0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.04 -0.07 7 1 0.23 0.15 0.04 0.42 -0.11 0.11 -0.06 -0.09 0.43 8 1 0.18 -0.24 -0.07 -0.04 -0.38 -0.05 0.07 0.12 -0.50 9 1 -0.18 -0.24 -0.07 -0.04 0.38 0.05 -0.07 0.12 -0.50 10 1 -0.14 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.09 -0.01 11 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.02 0.08 -0.05 12 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.02 0.08 -0.05 13 1 0.14 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.09 -0.01 14 1 -0.23 0.15 0.04 0.42 0.11 -0.11 0.06 -0.09 0.43 13 14 15 A A A Frequencies -- 990.5692 1010.0253 1045.8745 Red. masses -- 1.2497 3.1856 2.0082 Frc consts -- 0.7225 1.9147 1.2943 IR Inten -- 0.0311 2.5987 1.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.08 0.16 -0.09 0.02 -0.01 0.02 -0.01 2 6 0.01 0.02 -0.08 -0.16 -0.09 0.02 -0.01 -0.02 0.01 3 6 -0.02 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.02 -0.11 4 6 0.00 0.02 0.01 0.16 -0.09 -0.03 -0.02 0.00 0.18 5 6 0.00 -0.02 -0.01 -0.16 -0.09 -0.03 -0.02 0.00 -0.18 6 6 -0.02 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.02 0.11 7 1 0.04 0.04 -0.39 0.00 0.14 0.23 0.01 -0.05 0.16 8 1 -0.07 -0.05 0.57 -0.13 -0.03 -0.33 -0.04 0.00 0.12 9 1 -0.07 0.05 -0.57 0.13 -0.03 -0.33 -0.04 0.00 -0.12 10 1 0.07 0.04 0.00 -0.09 0.20 0.02 0.48 -0.11 0.09 11 1 -0.01 0.03 -0.03 0.25 -0.18 0.25 -0.27 -0.01 -0.29 12 1 -0.01 -0.03 0.03 -0.25 -0.18 0.25 -0.27 0.01 0.29 13 1 0.07 -0.04 0.00 0.09 0.20 0.02 0.48 0.11 -0.09 14 1 0.04 -0.04 0.39 0.00 0.14 0.23 0.01 0.05 -0.16 16 17 18 A A A Frequencies -- 1073.7505 1176.9080 1191.6986 Red. masses -- 1.6881 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9534 IR Inten -- 2.0786 0.0234 4.2612 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 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 6 6 -0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 7 1 -0.17 -0.05 0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 8 1 -0.15 0.34 -0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 9 1 -0.15 -0.34 0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 10 1 0.19 0.26 -0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 11 1 0.19 0.38 -0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 1 0.19 -0.38 0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 13 1 0.19 -0.26 0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 14 1 -0.17 0.05 -0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 19 20 21 A A A Frequencies -- 1207.8607 1273.3110 1360.0317 Red. masses -- 1.0982 1.2085 1.2920 Frc consts -- 0.9440 1.1545 1.4080 IR Inten -- 0.7566 4.9961 0.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.03 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 -0.03 0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 0.03 0.02 0.02 0.05 -0.01 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.06 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.06 0.07 0.00 6 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.02 -0.05 -0.01 0.00 7 1 0.53 -0.04 0.07 0.21 0.02 0.00 -0.33 -0.01 -0.04 8 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.15 0.29 0.03 9 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.15 0.29 0.03 10 1 0.04 0.05 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 11 1 -0.05 -0.12 0.02 0.27 0.41 0.00 -0.23 -0.40 0.03 12 1 0.05 -0.12 0.02 0.27 -0.41 0.00 0.23 -0.40 0.03 13 1 -0.04 0.05 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 -0.53 -0.04 0.07 0.21 -0.02 0.00 0.33 -0.01 -0.04 22 23 24 A A A Frequencies -- 1369.4725 1409.6736 1448.0529 Red. masses -- 1.5834 1.5843 1.6796 Frc consts -- 1.7496 1.8549 2.0751 IR Inten -- 2.2974 1.4479 0.1127 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 0.13 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.13 -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 -0.09 -0.06 -0.01 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.09 -0.06 -0.01 -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 -0.14 -0.02 -0.02 -0.31 0.06 -0.04 -0.48 0.05 -0.06 8 1 0.06 -0.08 -0.02 -0.23 0.38 0.03 -0.28 0.35 0.03 9 1 0.06 0.08 0.02 0.23 0.38 0.03 -0.28 -0.35 -0.03 10 1 -0.26 -0.59 0.05 0.11 0.12 -0.03 -0.11 0.02 0.01 11 1 -0.12 -0.10 -0.01 0.15 0.34 -0.02 -0.08 -0.04 -0.08 12 1 -0.12 0.10 0.01 -0.15 0.34 -0.02 -0.08 0.04 0.08 13 1 -0.26 0.59 -0.05 -0.11 0.12 -0.03 -0.11 -0.02 -0.01 14 1 -0.14 0.02 0.02 0.31 0.06 -0.04 -0.48 -0.05 0.06 25 26 27 A A A Frequencies -- 1481.6069 1493.3896 1656.8723 Red. masses -- 1.0792 1.1104 7.1836 Frc consts -- 1.3958 1.4590 11.6191 IR Inten -- 1.7655 2.1673 1.6845 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 -0.02 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 -0.02 0.00 0.00 -0.33 -0.16 0.03 7 1 0.00 0.00 0.00 0.07 -0.01 0.01 0.24 0.19 0.07 8 1 0.01 -0.03 0.00 0.03 -0.03 -0.01 0.04 0.18 0.04 9 1 -0.01 -0.03 0.00 0.03 0.03 0.01 0.04 -0.18 -0.04 10 1 0.42 -0.24 -0.09 -0.43 0.22 0.09 0.09 0.02 -0.01 11 1 0.16 -0.11 0.47 -0.15 0.10 -0.47 0.20 0.19 0.07 12 1 -0.16 -0.11 0.47 -0.15 -0.10 0.47 0.20 -0.19 -0.07 13 1 -0.42 -0.24 -0.09 -0.43 -0.22 -0.09 0.09 -0.02 0.01 14 1 0.00 0.00 0.00 0.07 0.01 -0.01 0.24 -0.19 -0.07 28 29 30 A A A Frequencies -- 1720.7651 2978.8161 2989.4519 Red. masses -- 5.4397 1.0744 1.0696 Frc consts -- 9.4901 5.6169 5.6319 IR Inten -- 0.4856 15.3116 60.3993 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 0.01 -0.05 0.02 -0.01 0.05 5 6 0.04 0.01 0.00 -0.01 -0.01 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 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 -0.09 0.01 -0.67 11 1 -0.12 -0.03 -0.10 0.05 -0.03 -0.04 -0.14 0.09 0.09 12 1 0.12 -0.03 -0.10 0.05 0.03 0.04 0.14 0.09 0.09 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 0.09 0.01 -0.67 14 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3074.5894 3074.6914 3164.0527 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0529 6.0868 6.3919 IR Inten -- 39.2911 24.3303 0.1392 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 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 5 6 0.04 0.03 0.03 0.04 0.03 0.04 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 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.26 0.09 10 1 0.02 -0.01 0.06 -0.04 0.01 -0.17 0.00 0.00 -0.01 11 1 -0.54 0.35 0.29 0.52 -0.33 -0.28 0.02 -0.01 -0.01 12 1 -0.54 -0.35 -0.29 -0.52 -0.33 -0.28 -0.02 -0.01 -0.01 13 1 0.02 0.01 -0.06 0.04 0.01 -0.17 0.00 0.00 -0.01 14 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.05 34 35 36 A A A Frequencies -- 3170.9092 3185.6722 3194.8915 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4333 6.5585 6.6103 IR Inten -- 6.0791 53.1457 21.6528 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 0.00 0.57 0.06 0.00 -0.55 -0.06 0.00 0.40 0.05 8 1 -0.35 -0.19 -0.06 -0.38 -0.20 -0.07 0.50 0.27 0.09 9 1 -0.35 0.19 0.06 0.38 -0.20 -0.07 0.50 -0.27 -0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 12 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.05 ------------------- - 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 -- 356.88443 357.71228 674.52962 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00108 Z 0.00000 -0.00108 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24213 0.12841 Rotational constants (GHZ): 5.05693 5.04523 2.67556 Zero-point vibrational energy 321541.1 (Joules/Mol) 76.85017 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.96 432.38 690.56 747.53 823.20 (Kelvin) 970.36 1095.89 1124.76 1232.62 1345.96 1394.59 1401.32 1425.21 1453.20 1504.78 1544.89 1693.31 1714.59 1737.84 1832.01 1956.78 1970.36 2028.20 2083.42 2131.70 2148.65 2383.87 2475.79 4285.85 4301.15 4423.64 4423.79 4552.36 4562.23 4583.47 4596.73 Zero-point correction= 0.122469 (Hartree/Particle) Thermal correction to Energy= 0.127656 Thermal correction to Enthalpy= 0.128600 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.036 72.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.373 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.875 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465022D-43 -43.332527 -99.776830 Total V=0 0.997637D+13 12.998973 29.931241 Vib (Bot) 0.157216D-55 -55.803504 -128.492317 Vib (Bot) 1 0.105920D+01 0.024979 0.057517 Vib (Bot) 2 0.632640D+00 -0.198843 -0.457853 Vib (Bot) 3 0.348468D+00 -0.457837 -1.054209 Vib (Bot) 4 0.310800D+00 -0.507518 -1.168604 Vib (Bot) 5 0.268422D+00 -0.571182 -1.315195 Vib (V=0) 0.337284D+01 0.527995 1.215754 Vib (V=0) 1 0.167129D+01 0.223051 0.513594 Vib (V=0) 2 0.130637D+01 0.116066 0.267253 Vib (V=0) 3 0.110945D+01 0.045108 0.103865 Vib (V=0) 4 0.108872D+01 0.036918 0.085007 Vib (V=0) 5 0.106749D+01 0.028366 0.065315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105046D+06 5.021378 11.562149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007617 -0.000016337 0.000001869 2 6 -0.000007611 0.000016339 -0.000001867 3 6 0.000016897 0.000000298 0.000001295 4 6 -0.000018663 -0.000010917 0.000006229 5 6 -0.000018661 0.000010917 -0.000006234 6 6 0.000016892 -0.000000297 -0.000001292 7 1 0.000001399 -0.000000686 0.000003322 8 1 0.000001319 -0.000002271 0.000001846 9 1 0.000001319 0.000002271 -0.000001848 10 1 0.000001115 0.000001633 -0.000004525 11 1 0.000005550 -0.000000732 0.000001103 12 1 0.000005550 0.000000728 -0.000001102 13 1 0.000001114 -0.000001635 0.000004527 14 1 0.000001397 0.000000686 -0.000003324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018663 RMS 0.000007567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012794 RMS 0.000003275 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 --- 0.00256 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05128 0.07425 0.07897 0.09236 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12338 0.17998 Eigenvalues --- 0.18245 0.20078 0.25828 0.27186 0.28314 Eigenvalues --- 0.31730 0.31886 0.32850 0.33582 0.33830 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56389 Eigenvalues --- 0.57492 Angle between quadratic step and forces= 76.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019458 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 2.77218 0.00001 0.00000 0.00003 0.00003 2.77221 R2 2.53802 -0.00001 0.00000 -0.00003 -0.00003 2.53799 R3 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R4 2.53802 -0.00001 0.00000 -0.00003 -0.00003 2.53799 R5 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R6 2.85686 0.00001 0.00000 0.00005 0.00005 2.85691 R7 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R8 2.90852 0.00000 0.00000 0.00000 0.00000 2.90852 R9 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 R10 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R11 2.85686 0.00001 0.00000 0.00005 0.00005 2.85691 R12 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R13 2.08403 -0.00001 0.00000 -0.00002 -0.00002 2.08401 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06990 0.00000 0.00000 -0.00004 -0.00004 2.06986 A3 2.10623 0.00000 0.00000 0.00002 0.00002 2.10625 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06990 0.00000 0.00000 -0.00004 -0.00004 2.06986 A6 2.10623 0.00000 0.00000 0.00002 0.00002 2.10625 A7 2.10131 0.00000 0.00000 0.00005 0.00005 2.10135 A8 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 A9 2.07181 0.00000 0.00000 -0.00003 -0.00003 2.07177 A10 1.95331 0.00000 0.00000 0.00006 0.00006 1.95338 A11 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A12 1.93500 0.00000 0.00000 -0.00006 -0.00006 1.93494 A13 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A14 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A15 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 A16 1.95331 0.00000 0.00000 0.00006 0.00006 1.95338 A17 1.91978 0.00000 0.00000 -0.00001 -0.00001 1.91977 A18 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A19 1.93500 0.00000 0.00000 -0.00006 -0.00006 1.93494 A20 1.89114 0.00000 0.00000 -0.00003 -0.00003 1.89111 A21 1.84916 0.00000 0.00000 -0.00001 -0.00001 1.84915 A22 2.10131 0.00000 0.00000 0.00005 0.00005 2.10135 A23 2.10800 0.00000 0.00000 -0.00001 -0.00001 2.10798 A24 2.07181 0.00000 0.00000 -0.00003 -0.00003 2.07177 D1 0.24103 0.00000 0.00000 -0.00013 -0.00013 0.24090 D2 -2.92052 0.00000 0.00000 -0.00014 -0.00014 -2.92066 D3 -2.92052 0.00000 0.00000 -0.00014 -0.00014 -2.92066 D4 0.20111 0.00000 0.00000 -0.00014 -0.00014 0.20097 D5 0.03349 0.00000 0.00000 0.00000 0.00000 0.03349 D6 3.10502 0.00000 0.00000 0.00000 0.00000 3.10501 D7 -3.08772 0.00000 0.00000 0.00000 0.00000 -3.08772 D8 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01620 D9 0.03349 0.00000 0.00000 0.00000 0.00000 0.03349 D10 3.10502 0.00000 0.00000 0.00000 0.00000 3.10501 D11 -3.08772 0.00000 0.00000 0.00000 0.00000 -3.08772 D12 -0.01619 0.00000 0.00000 0.00000 0.00000 -0.01620 D13 -0.52486 0.00000 0.00000 0.00024 0.00024 -0.52461 D14 1.58547 0.00000 0.00000 0.00032 0.00032 1.58579 D15 -2.67542 0.00000 0.00000 0.00025 0.00025 -2.67516 D16 2.68537 0.00000 0.00000 0.00024 0.00024 2.68561 D17 -1.48749 0.00000 0.00000 0.00032 0.00032 -1.48717 D18 0.53480 0.00000 0.00000 0.00025 0.00025 0.53506 D19 0.73674 0.00000 0.00000 -0.00036 -0.00036 0.73638 D20 2.89588 0.00000 0.00000 -0.00040 -0.00040 2.89548 D21 -1.36133 0.00000 0.00000 -0.00039 -0.00039 -1.36172 D22 -1.36133 0.00000 0.00000 -0.00039 -0.00039 -1.36172 D23 0.79781 0.00000 0.00000 -0.00043 -0.00043 0.79737 D24 2.82378 0.00000 0.00000 -0.00042 -0.00042 2.82336 D25 2.89588 0.00000 0.00000 -0.00040 -0.00040 2.89548 D26 -1.22817 0.00000 0.00000 -0.00044 -0.00044 -1.22861 D27 0.79781 0.00000 0.00000 -0.00043 -0.00043 0.79737 D28 -0.52486 0.00000 0.00000 0.00024 0.00024 -0.52461 D29 2.68537 0.00000 0.00000 0.00024 0.00024 2.68561 D30 -2.67542 0.00000 0.00000 0.00025 0.00025 -2.67516 D31 0.53480 0.00000 0.00000 0.00025 0.00025 0.53506 D32 1.58547 0.00000 0.00000 0.00032 0.00032 1.58579 D33 -1.48749 0.00000 0.00000 0.00032 0.00032 -1.48717 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-4.966140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,9) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R5 R(2,8) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5391 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1028 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1028 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7153 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5965 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.6782 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7153 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5965 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6782 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.396 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7794 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.7057 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9167 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.3546 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.8672 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5617 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.9954 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9492 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9167 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9954 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5617 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.8672 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.3546 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.9492 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.396 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.7794 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.7057 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.8102 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3337 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -167.3337 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 11.5225 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.919 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 177.9044 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -176.9133 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.9279 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.919 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 177.9044 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.9133 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.9279 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.072 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.841 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -153.2902 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 153.8603 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -85.2267 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 30.642 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.212 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 165.9216 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -77.9987 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -77.9987 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 45.7109 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.7905 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 165.9216 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -70.3688 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 45.7109 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.072 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 153.8603 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -153.2902 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 30.642 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.841 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -85.2267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d,p)|C6H8|AD5215|27-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,1.2513604049,-0.7239357009,0.1 187115645|C,1.2514981283,0.7236979121,-0.1187170826|C,0.1052883997,1.4 23229253,-0.092757025|C,-1.203213224,0.7360117373,0.2251208889|C,-1.20 33537926,-0.7357817367,-0.2251224767|C,0.1050173553,-1.4232486098,0.09 27533674|H,0.1079730765,2.501080897,-0.2349889344|H,2.2011566281,1.221 5379,-0.2974736855|H,2.200924308,-1.2219566284,0.2974666937|H,-1.36764 50496,0.7889635899,1.3143299667|H,-2.0445242632,1.2678191906,-0.232522 2814|H,-2.0447654563,-1.2674288695,0.2325219634|H,-1.3677973784,-0.788 7021984,-1.3143313076|H,0.1074968633,-2.5011007361,0.2349853486||Versi 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Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 15:26:01 2017.