Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7724. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadi ene_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12095 -1.419 -0.04872 C -1.27123 -0.72794 -0.08047 C -1.27124 0.72792 0.08047 C -0.12097 1.419 0.04872 C 1.20211 0.74786 -0.18457 C 1.20212 -0.74785 0.18457 H -0.08764 -2.49976 -0.15908 H -2.23557 -1.20815 -0.22672 H -2.23559 1.20812 0.22672 H -0.08767 2.49975 0.15909 H 1.46229 0.86617 -1.25924 H 1.46231 -0.86615 1.25924 H 2.00137 -1.2662 -0.37996 H 2.00136 1.26623 0.37995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.4647 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,9) 1.0872 estimate D2E/DX2 ! ! R8 R(4,5) 1.5018 estimate D2E/DX2 ! ! R9 R(4,10) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.5406 estimate D2E/DX2 ! ! R11 R(5,11) 1.112 estimate D2E/DX2 ! ! R12 R(5,14) 1.1073 estimate D2E/DX2 ! ! R13 R(6,12) 1.112 estimate D2E/DX2 ! ! R14 R(6,13) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9088 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.3982 estimate D2E/DX2 ! ! A3 A(6,1,7) 115.6676 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6059 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.4058 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.9881 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6059 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.9881 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.4058 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.9087 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.3982 estimate D2E/DX2 ! ! A12 A(5,4,10) 115.6677 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.3691 estimate D2E/DX2 ! ! A14 A(4,5,11) 107.9816 estimate D2E/DX2 ! ! A15 A(4,5,14) 110.3341 estimate D2E/DX2 ! ! A16 A(6,5,11) 109.5634 estimate D2E/DX2 ! ! A17 A(6,5,14) 109.4097 estimate D2E/DX2 ! ! A18 A(11,5,14) 105.9024 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.3691 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.9817 estimate D2E/DX2 ! ! A21 A(1,6,13) 110.334 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.5635 estimate D2E/DX2 ! ! A23 A(5,6,13) 109.4097 estimate D2E/DX2 ! ! A24 A(12,6,13) 105.9023 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.5441 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -178.611 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.6307 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.5244 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -23.3982 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 98.1861 estimate D2E/DX2 ! ! D7 D(2,1,6,13) -146.5053 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 158.3942 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -80.0215 estimate D2E/DX2 ! ! D10 D(7,1,6,13) 35.2871 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 10.6767 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -169.1762 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -169.1764 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 10.9707 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.5447 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 179.6314 estimate D2E/DX2 ! ! D17 D(9,3,4,5) -178.6106 estimate D2E/DX2 ! ! D18 D(9,3,4,10) -0.5238 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -23.3987 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 98.1853 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -146.506 estimate D2E/DX2 ! ! D22 D(10,4,5,6) 158.3935 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -80.0225 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 35.2862 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 32.6332 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -88.0611 estimate D2E/DX2 ! ! D27 D(4,5,6,13) 156.2478 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -88.0609 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 151.2448 estimate D2E/DX2 ! ! D30 D(11,5,6,13) 35.5537 estimate D2E/DX2 ! ! D31 D(14,5,6,1) 156.2479 estimate D2E/DX2 ! ! D32 D(14,5,6,12) 35.5536 estimate D2E/DX2 ! ! D33 D(14,5,6,13) -80.1375 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120949 -1.418998 -0.048716 2 6 0 -1.271227 -0.727938 -0.080467 3 6 0 -1.271236 0.727923 0.080465 4 6 0 -0.120965 1.418997 0.048720 5 6 0 1.202111 0.747863 -0.184574 6 6 0 1.202120 -0.747849 0.184572 7 1 0 -0.087637 -2.499755 -0.159075 8 1 0 -2.235574 -1.208150 -0.226722 9 1 0 -2.235589 1.208124 0.226718 10 1 0 -0.087665 2.499752 0.159091 11 1 0 1.462294 0.866168 -1.259243 12 1 0 1.462313 -0.866154 1.259238 13 1 0 2.001372 -1.266203 -0.379958 14 1 0 2.001360 1.266226 0.379949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342278 0.000000 3 C 2.439081 1.464729 0.000000 4 C 2.839667 2.439082 1.342280 0.000000 5 C 2.542485 2.882053 2.487587 1.501791 0.000000 6 C 1.501791 2.487587 2.882053 2.542485 1.540592 7 H 1.086888 2.132229 3.446185 3.924399 3.494442 8 H 2.132553 1.087179 2.184649 3.383687 3.955432 9 H 3.383687 2.184649 1.087180 2.132554 3.492676 10 H 3.924397 3.446185 2.132229 1.086886 2.202440 11 H 3.032164 3.376807 3.047313 2.126757 1.112027 12 H 2.126758 3.047319 3.376815 3.032167 2.181135 13 H 2.153442 3.330064 3.859856 3.449403 2.175650 14 H 3.449402 3.859857 3.330067 2.153443 1.107333 6 7 8 9 10 6 C 0.000000 7 H 2.202440 0.000000 8 H 3.492675 2.507280 0.000000 9 H 3.955433 4.302430 2.458452 0.000000 10 H 3.494439 5.009621 4.302430 2.507280 0.000000 11 H 2.181133 3.865500 4.363843 3.999919 2.661323 12 H 1.112027 2.661317 3.999926 4.363852 3.865498 13 H 1.107334 2.436062 4.240114 4.943904 4.340169 14 H 2.175650 4.340169 4.943905 4.240117 2.436060 11 12 13 14 11 H 0.000000 12 H 3.056744 0.000000 13 H 2.368703 1.771324 0.000000 14 H 1.771324 2.368705 2.643985 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120953 1.418998 0.048716 2 6 0 -1.271229 0.727934 0.080467 3 6 0 -1.271234 -0.727927 -0.080465 4 6 0 -0.120961 -1.418997 -0.048720 5 6 0 1.202113 -0.747860 0.184574 6 6 0 1.202118 0.747852 -0.184572 7 1 0 -0.087644 2.499755 0.159075 8 1 0 -2.235577 1.208143 0.226722 9 1 0 -2.235585 -1.208131 -0.226718 10 1 0 -0.087658 -2.499752 -0.159091 11 1 0 1.462297 -0.866164 1.259243 12 1 0 1.462311 0.866158 -1.259238 13 1 0 2.001368 1.266209 0.379958 14 1 0 2.001364 -1.266220 -0.379949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833529 5.0087845 2.6463268 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.228568111447 2.681516774032 0.092059812393 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.228568111447 2.681516774032 0.092059812393 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.228568111447 2.681516774032 0.092059812393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.228568111447 2.681516774032 0.092059812393 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402274752676 1.375596381659 0.152060506838 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 -2.402274752676 1.375596381659 0.152060506838 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 -2.402274752676 1.375596381659 0.152060506838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402274752676 1.375596381659 0.152060506838 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.402283848586 -1.375582195928 -0.152056899179 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.402283848586 -1.375582195928 -0.152056899179 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.402283848586 -1.375582195928 -0.152056899179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.402283848586 -1.375582195928 -0.152056899179 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.228582924473 -2.681516542532 -0.092067543091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.228582924473 -2.681516542532 -0.092067543091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.228582924473 -2.681516542532 -0.092067543091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.228582924473 -2.681516542532 -0.092067543091 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.271664721349 -1.413249894041 0.348794225355 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 2.271664721349 -1.413249894041 0.348794225355 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 2.271664721349 -1.413249894041 0.348794225355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.271664721349 -1.413249894041 0.348794225355 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.271673600696 1.413236159667 -0.348790617696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.271673600696 1.413236159667 -0.348790617696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.271673600696 1.413236159667 -0.348790617696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.271673600696 1.413236159667 -0.348790617696 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.165623427696 4.723851701251 0.300608098692 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 -0.165623427696 4.723851701251 0.300608098692 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.224629089367 2.283060306803 0.428442402403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.224629089367 2.283060306803 0.428442402403 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.224644304436 -2.283035815271 -0.428435015292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.224644304436 -2.283035815271 -0.428435015292 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.165649171072 -4.723847328307 -0.300638506104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.165649171072 -4.723847328307 -0.300638506104 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.763339978688 -1.636812530272 2.379624318857 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.763339978688 -1.636812530272 2.379624318857 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.763366469480 1.636801623790 -2.379615042019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.763366469480 1.636801623790 -2.379615042019 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.782038174946 2.392787602945 0.718016476102 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.782038174946 2.392787602945 0.718016476102 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782029260280 -2.392809658078 -0.717999640360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.782029260280 -2.392809658078 -0.717999640360 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3745965548 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417416958 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73573 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47831 -0.44087 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38386 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01721 0.08839 0.09752 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19442 0.21604 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26642 0.34704 0.42529 Alpha virt. eigenvalues -- 0.48709 0.50168 0.52890 0.54722 0.58422 Alpha virt. eigenvalues -- 0.58822 0.60857 0.61081 0.63702 0.64831 Alpha virt. eigenvalues -- 0.65615 0.66085 0.71686 0.73290 0.76724 Alpha virt. eigenvalues -- 0.83293 0.85246 0.85691 0.86750 0.87676 Alpha virt. eigenvalues -- 0.90709 0.91016 0.93845 0.94475 0.96802 Alpha virt. eigenvalues -- 1.04669 1.06101 1.07631 1.16821 1.23541 Alpha virt. eigenvalues -- 1.34782 1.36547 1.41144 1.49499 1.51540 Alpha virt. eigenvalues -- 1.58313 1.62094 1.72415 1.75301 1.85139 Alpha virt. eigenvalues -- 1.87247 1.87531 1.93252 1.96229 2.00911 Alpha virt. eigenvalues -- 2.04278 2.06398 2.16605 2.19674 2.21814 Alpha virt. eigenvalues -- 2.23964 2.33847 2.36178 2.39492 2.51280 Alpha virt. eigenvalues -- 2.54000 2.56757 2.61867 2.67866 2.69154 Alpha virt. eigenvalues -- 2.74928 2.96036 3.20049 4.09491 4.16572 Alpha virt. eigenvalues -- 4.17131 4.36368 4.39079 4.62040 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 1 1 C 1S 0.01567 -0.01660 0.69800 -0.68781 -0.11790 2 2S 0.00050 -0.00063 0.03470 -0.03430 -0.00634 3 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 4 2PY 0.00014 -0.00001 -0.00009 0.00012 0.00021 5 2PZ 0.00000 -0.00003 -0.00002 0.00004 0.00002 6 3S 0.00313 -0.00516 -0.01031 0.01128 0.00525 7 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 8 3PY -0.00123 0.00216 0.00160 -0.00204 -0.00155 9 3PZ -0.00025 0.00037 0.00029 -0.00021 -0.00010 10 4XX -0.00044 0.00041 -0.00644 0.00639 0.00090 11 4YY -0.00023 0.00027 -0.00654 0.00643 0.00098 12 4ZZ -0.00033 0.00025 -0.00674 0.00658 0.00100 13 4XY 0.00008 -0.00011 0.00012 -0.00010 -0.00002 14 4XZ 0.00002 -0.00005 -0.00001 0.00003 0.00001 15 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 16 2 C 1S 0.00049 -0.00100 0.11847 -0.10329 0.69190 17 2S -0.00012 -0.00018 0.00539 -0.00476 0.03439 18 2PX -0.00011 0.00000 -0.00024 0.00023 0.00010 19 2PY 0.00001 0.00004 -0.00004 0.00019 0.00007 20 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 21 3S 0.00038 0.00280 0.00231 -0.00348 -0.00820 22 3PX 0.00013 0.00131 0.00160 -0.00236 -0.00130 23 3PY 0.00035 -0.00148 0.00025 -0.00019 -0.00070 24 3PZ 0.00001 -0.00014 -0.00018 0.00017 0.00010 25 4XX 0.00000 -0.00005 -0.00129 0.00115 -0.00650 26 4YY 0.00002 -0.00002 -0.00134 0.00116 -0.00680 27 4ZZ -0.00010 -0.00005 -0.00129 0.00110 -0.00676 28 4XY 0.00004 -0.00001 -0.00007 0.00000 0.00007 29 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00004 30 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 31 3 C 1S 0.00049 0.00100 0.11663 0.10538 0.69205 32 2S -0.00012 0.00018 0.00531 0.00485 0.03440 33 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 34 2PY -0.00001 0.00004 0.00004 0.00019 -0.00007 35 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 36 3S 0.00038 -0.00280 0.00225 0.00352 -0.00821 37 3PX 0.00013 -0.00131 0.00156 0.00239 -0.00130 38 3PY -0.00035 -0.00148 -0.00024 -0.00019 0.00070 39 3PZ -0.00001 -0.00014 0.00018 0.00017 -0.00010 40 4XX 0.00000 0.00005 -0.00127 -0.00117 -0.00650 41 4YY 0.00002 0.00002 -0.00132 -0.00118 -0.00680 42 4ZZ -0.00010 0.00005 -0.00127 -0.00112 -0.00676 43 4XY -0.00004 -0.00001 0.00007 0.00001 -0.00007 44 4XZ 0.00001 0.00002 0.00000 0.00001 0.00004 45 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 46 4 C 1S 0.01566 0.01661 0.68567 0.70009 -0.11793 47 2S 0.00050 0.00063 0.03409 0.03491 -0.00634 48 2PX -0.00015 -0.00007 0.00010 0.00013 0.00021 49 2PY -0.00014 -0.00001 0.00009 0.00012 -0.00021 50 2PZ 0.00000 -0.00003 0.00002 0.00004 -0.00002 51 3S 0.00313 0.00516 -0.01011 -0.01146 0.00525 52 3PX 0.00192 0.00167 -0.00010 -0.00006 -0.00117 53 3PY 0.00123 0.00216 -0.00157 -0.00207 0.00155 54 3PZ 0.00025 0.00037 -0.00029 -0.00021 0.00010 55 4XX -0.00044 -0.00041 -0.00632 -0.00651 0.00090 56 4YY -0.00023 -0.00027 -0.00642 -0.00655 0.00098 57 4ZZ -0.00033 -0.00025 -0.00662 -0.00670 0.00100 58 4XY -0.00008 -0.00011 -0.00012 -0.00010 0.00002 59 4XZ -0.00002 -0.00005 0.00001 0.00003 -0.00001 60 4YZ -0.00004 0.00004 0.00001 0.00001 0.00000 61 5 C 1S 0.70173 0.70230 -0.01558 -0.01687 0.00214 62 2S 0.03524 0.03580 -0.00099 -0.00094 0.00006 63 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 64 2PY -0.00004 0.00005 -0.00004 0.00012 0.00001 65 2PZ 0.00003 -0.00003 -0.00001 0.00012 -0.00002 66 3S -0.01079 -0.01911 0.00261 0.00368 -0.00062 67 3PX 0.00093 0.00150 -0.00151 -0.00158 0.00027 68 3PY 0.00118 -0.00224 -0.00009 -0.00016 -0.00001 69 3PZ -0.00016 0.00088 0.00016 -0.00072 0.00013 70 4XX -0.00642 -0.00621 -0.00009 -0.00008 0.00004 71 4YY -0.00663 -0.00604 -0.00003 -0.00002 0.00002 72 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 73 4XY -0.00003 0.00001 -0.00014 -0.00012 0.00004 74 4XZ -0.00002 -0.00006 -0.00004 -0.00002 0.00002 75 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 76 6 C 1S 0.70212 -0.70191 -0.01588 0.01659 0.00214 77 2S 0.03526 -0.03578 -0.00101 0.00092 0.00006 78 2PX -0.00006 0.00004 0.00020 -0.00012 0.00004 79 2PY 0.00004 0.00005 0.00003 0.00012 -0.00001 80 2PZ -0.00003 -0.00003 0.00000 0.00012 0.00002 81 3S -0.01080 0.01911 0.00267 -0.00364 -0.00062 82 3PX 0.00093 -0.00150 -0.00154 0.00155 0.00027 83 3PY -0.00118 -0.00224 0.00009 -0.00016 0.00001 84 3PZ 0.00016 0.00088 -0.00014 -0.00072 -0.00013 85 4XX -0.00643 0.00621 -0.00009 0.00008 0.00004 86 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 87 4ZZ -0.00635 0.00613 0.00006 -0.00012 -0.00004 88 4XY 0.00003 0.00001 0.00015 -0.00012 -0.00004 89 4XZ 0.00002 -0.00006 0.00004 -0.00002 -0.00002 90 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 91 7 H 1S -0.00008 0.00004 -0.00029 0.00029 0.00003 92 2S 0.00035 -0.00029 0.00107 -0.00097 0.00009 93 8 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 94 2S 0.00011 0.00040 0.00053 -0.00051 0.00115 95 9 H 1S -0.00003 -0.00007 -0.00006 -0.00001 -0.00032 96 2S 0.00011 -0.00040 0.00052 0.00052 0.00115 97 10 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00004 98 2S 0.00035 0.00029 0.00105 0.00099 0.00009 99 11 H 1S -0.00007 0.00025 -0.00020 -0.00011 0.00001 100 2S 0.00205 0.00191 0.00016 0.00052 -0.00008 101 12 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 102 2S 0.00205 -0.00191 0.00016 -0.00051 -0.00008 103 13 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 104 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 105 14 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 106 2S 0.00177 0.00206 0.00039 -0.00010 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83033 -0.73573 -0.73537 -0.61221 1 1 C 1S -0.10471 -0.09345 0.01375 0.12703 -0.01629 2 2S -0.00569 0.17796 -0.02673 -0.24752 0.03184 3 2PX 0.00014 -0.00901 0.11130 0.01547 -0.17696 4 2PY 0.00015 -0.05393 0.01228 0.01929 -0.00992 5 2PZ -0.00001 -0.00479 -0.00837 0.00446 0.02483 6 3S 0.00857 0.11453 -0.02393 -0.19631 0.04511 7 3PX -0.00106 0.00190 0.01987 -0.00161 -0.04358 8 3PY -0.00328 -0.00372 0.00462 -0.00224 -0.00772 9 3PZ -0.00016 -0.00039 -0.00141 0.00040 0.00630 10 4XX 0.00067 0.00322 0.00218 -0.00281 -0.00229 11 4YY 0.00078 0.00207 -0.00012 -0.00072 0.00003 12 4ZZ 0.00089 -0.00996 0.00166 0.01210 -0.00186 13 4XY -0.00005 0.00092 -0.00963 -0.00153 0.00825 14 4XZ 0.00003 -0.00143 -0.00122 0.00184 0.00177 15 4YZ -0.00001 0.00130 0.00062 -0.00177 -0.00138 16 2 C 1S 0.69442 -0.09458 0.10667 0.07110 -0.08168 17 2S 0.03508 0.18047 -0.20841 -0.14121 0.16627 18 2PX 0.00019 0.05321 0.00146 -0.06320 0.01277 19 2PY -0.00030 -0.02129 0.04046 -0.08254 0.10011 20 2PZ -0.00003 -0.00607 0.00474 -0.00072 0.01325 21 3S -0.01776 0.11776 -0.15104 -0.09256 0.12217 22 3PX -0.00407 0.00427 0.01017 0.01017 -0.02883 23 3PY 0.00310 -0.00420 0.00770 -0.01913 0.02989 24 3PZ 0.00057 -0.00032 0.00006 -0.00161 0.00663 25 4XX -0.00622 0.00286 0.00107 -0.00650 0.00382 26 4YY -0.00607 0.00287 -0.00517 0.00716 -0.00766 27 4ZZ -0.00650 -0.01026 0.01054 0.00639 -0.00662 28 4XY 0.00016 0.00053 0.00090 -0.00511 -0.00013 29 4XZ 0.00000 -0.00116 0.00116 0.00108 -0.00079 30 4YZ 0.00006 0.00143 -0.00213 0.00023 -0.00007 31 3 C 1S -0.69427 -0.09458 0.10665 -0.07113 0.08168 32 2S -0.03508 0.18047 -0.20837 0.14127 -0.16627 33 2PX -0.00019 0.05321 0.00148 0.06320 -0.01277 34 2PY -0.00030 0.02129 -0.04048 -0.08252 0.10011 35 2PZ -0.00003 0.00607 -0.00474 -0.00072 0.01325 36 3S 0.01776 0.11776 -0.15102 0.09261 -0.12217 37 3PX 0.00407 0.00427 0.01017 -0.01017 0.02883 38 3PY 0.00310 0.00420 -0.00771 -0.01913 0.02989 39 3PZ 0.00057 0.00032 -0.00006 -0.00161 0.00663 40 4XX 0.00622 0.00286 0.00108 0.00650 -0.00382 41 4YY 0.00607 0.00287 -0.00517 -0.00716 0.00766 42 4ZZ 0.00650 -0.01026 0.01054 -0.00639 0.00662 43 4XY 0.00016 -0.00053 -0.00090 -0.00511 -0.00013 44 4XZ 0.00000 0.00116 -0.00116 0.00108 -0.00079 45 4YZ -0.00006 0.00143 -0.00213 -0.00023 0.00007 46 4 C 1S 0.10469 -0.09345 0.01371 -0.12703 0.01629 47 2S 0.00569 0.17796 -0.02665 0.24752 -0.03184 48 2PX -0.00014 -0.00901 0.11130 -0.01550 0.17696 49 2PY 0.00015 0.05393 -0.01227 0.01929 -0.00992 50 2PZ -0.00001 0.00479 0.00837 0.00446 0.02483 51 3S -0.00857 0.11453 -0.02387 0.19632 -0.04511 52 3PX 0.00106 0.00190 0.01987 0.00160 0.04358 53 3PY -0.00328 0.00372 -0.00462 -0.00224 -0.00772 54 3PZ -0.00016 0.00039 0.00141 0.00040 0.00630 55 4XX -0.00067 0.00322 0.00218 0.00281 0.00229 56 4YY -0.00078 0.00207 -0.00012 0.00072 -0.00003 57 4ZZ -0.00089 -0.00996 0.00166 -0.01210 0.00186 58 4XY -0.00005 -0.00092 0.00963 -0.00153 0.00825 59 4XZ 0.00003 0.00143 0.00122 0.00184 0.00177 60 4YZ 0.00001 0.00130 0.00062 0.00177 0.00138 61 5 C 1S -0.00158 -0.08891 -0.11037 -0.06493 -0.09968 62 2S -0.00028 0.16586 0.21369 0.12518 0.20103 63 2PX -0.00004 -0.03812 0.02305 -0.04491 0.01753 64 2PY 0.00000 0.01953 0.03976 -0.06590 -0.09942 65 2PZ 0.00002 -0.01077 -0.00824 -0.00042 0.02959 66 3S 0.00343 0.13043 0.18391 0.10932 0.19905 67 3PX -0.00112 -0.00740 0.01053 -0.00690 0.01097 68 3PY 0.00059 0.00398 0.00529 -0.01486 -0.03773 69 3PZ -0.00049 0.00116 -0.00155 0.00203 0.01320 70 4XX -0.00009 0.00180 -0.00533 0.00610 -0.00042 71 4YY -0.00005 0.00132 0.00352 -0.00675 -0.01030 72 4ZZ -0.00004 -0.00319 0.00002 -0.00075 0.00400 73 4XY -0.00001 0.00046 -0.00175 0.00408 -0.00252 74 4XZ 0.00002 0.00094 -0.00126 0.00099 -0.00146 75 4YZ -0.00004 -0.00087 -0.00149 0.00243 0.00407 76 6 C 1S 0.00159 -0.08891 -0.11035 0.06496 0.09968 77 2S 0.00028 0.16586 0.21365 -0.12525 -0.20103 78 2PX 0.00004 -0.03812 0.02306 0.04490 -0.01753 79 2PY 0.00000 -0.01953 -0.03978 -0.06589 -0.09942 80 2PZ 0.00002 0.01077 0.00824 -0.00042 0.02959 81 3S -0.00343 0.13043 0.18388 -0.10938 -0.19905 82 3PX 0.00112 -0.00740 0.01053 0.00690 -0.01097 83 3PY 0.00059 -0.00398 -0.00529 -0.01486 -0.03773 84 3PZ -0.00049 -0.00116 0.00156 0.00203 0.01320 85 4XX 0.00009 0.00180 -0.00533 -0.00610 0.00042 86 4YY 0.00005 0.00132 0.00352 0.00675 0.01030 87 4ZZ 0.00004 -0.00319 0.00002 0.00075 -0.00400 88 4XY -0.00001 -0.00046 0.00175 0.00408 -0.00252 89 4XZ 0.00002 -0.00094 0.00126 0.00099 -0.00146 90 4YZ 0.00004 -0.00087 -0.00149 -0.00243 -0.00407 91 7 H 1S 0.00007 0.03729 -0.00383 -0.07613 0.00676 92 2S 0.00029 0.00380 -0.00142 -0.01650 0.00274 93 8 H 1S -0.00031 0.03718 -0.06378 -0.03933 0.07810 94 2S 0.00038 0.00395 -0.01384 -0.00178 0.02240 95 9 H 1S 0.00031 0.03718 -0.06377 0.03935 -0.07810 96 2S -0.00038 0.00395 -0.01384 0.00178 -0.02240 97 10 H 1S -0.00007 0.03729 -0.00381 0.07613 -0.00676 98 2S -0.00029 0.00380 -0.00141 0.01650 -0.00274 99 11 H 1S -0.00010 0.04226 0.06653 0.03889 0.09245 100 2S 0.00014 0.00201 0.01522 0.00591 0.03349 101 12 H 1S 0.00010 0.04226 0.06652 -0.03891 -0.09245 102 2S -0.00014 0.00201 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0.29624 -0.13860 -0.62310 11 4YY 0.23382 -0.34921 -0.40767 -0.04555 0.50565 12 4ZZ -0.39482 -0.41672 -0.00536 0.09938 0.22911 13 4XY 0.03769 0.42087 -0.68200 -0.68656 0.05445 14 4XZ 0.00400 0.05538 -0.10079 -0.02780 0.13912 15 4YZ 0.10742 -0.00870 -0.01531 0.08054 0.01786 16 2 C 1S 0.05512 0.02916 -0.02168 0.00170 -0.06892 17 2S 0.25936 -0.14797 0.12179 0.12400 0.12086 18 2PX -0.12387 -0.40750 0.20009 0.30922 0.09489 19 2PY -0.12468 -0.32697 -0.02923 0.35799 -0.04426 20 2PZ 0.01396 0.00158 -0.02691 0.01019 -0.01971 21 3S -2.80943 -1.17311 0.94723 0.19935 2.16177 22 3PX -1.68265 -0.58116 0.38109 0.92212 0.91654 23 3PY 0.31146 -0.23175 0.46189 1.51649 -0.72022 24 3PZ 0.16378 0.06159 -0.01681 0.13955 -0.13626 25 4XX -0.48062 -0.20583 0.52549 0.62873 -0.36374 26 4YY 0.13538 -0.13665 -0.29281 -0.50939 0.49411 27 4ZZ 0.39267 0.27615 -0.15104 -0.06869 -0.33067 28 4XY -0.16971 -0.45921 0.09804 0.50819 0.63109 29 4XZ 0.11273 0.08348 -0.08963 0.01942 0.07732 30 4YZ 0.01782 0.14849 0.00420 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-0.00181 51 3S -3.00633 1.35322 -0.16024 0.73222 1.78558 52 3PX 0.05475 -0.58120 1.00620 -1.43773 0.16997 53 3PY -1.22368 0.56777 -0.00268 0.05648 0.85200 54 3PZ -0.16874 0.05263 0.07939 -0.22495 0.09908 55 4XX -0.21574 0.68299 0.29624 0.13859 0.62310 56 4YY -0.23382 -0.34920 -0.40768 0.04556 -0.50565 57 4ZZ 0.39482 -0.41672 -0.00536 -0.09938 -0.22911 58 4XY 0.03769 -0.42087 0.68199 -0.68656 0.05444 59 4XZ 0.00400 -0.05538 0.10080 -0.02781 0.13912 60 4YZ -0.10743 -0.00870 -0.01532 -0.08054 -0.01787 61 5 C 1S 0.01117 0.01257 0.04064 0.00201 0.04647 62 2S -0.19453 -0.01796 -0.10963 0.00231 0.02314 63 2PX -0.11367 0.07556 0.20462 -0.12037 0.13442 64 2PY -0.23112 0.09809 0.09651 -0.14959 0.06512 65 2PZ 0.03776 0.01890 0.03739 0.00373 0.02635 66 3S 0.75614 -0.15759 -0.76864 0.22396 -1.45287 67 3PX -0.72135 0.11440 0.38340 -0.52963 0.40347 68 3PY -0.60541 -0.11542 0.26351 -0.77454 -0.05144 69 3PZ -0.04575 -0.12831 0.08938 0.06976 0.15593 70 4XX 0.55986 0.09440 -0.19146 0.36858 0.01782 71 4YY -0.60178 -0.15991 0.08231 -0.36415 -0.06017 72 4ZZ 0.13241 0.12338 0.19632 0.02666 0.16540 73 4XY 0.09342 -0.16165 -0.33470 0.12385 -0.36795 74 4XZ 0.09058 -0.11271 -0.17909 0.07467 -0.03767 75 4YZ 0.25696 -0.15985 -0.04719 0.14803 0.00309 76 6 C 1S -0.01117 0.01257 0.04064 -0.00201 -0.04647 77 2S 0.19453 -0.01796 -0.10963 -0.00232 -0.02314 78 2PX 0.11367 0.07556 0.20462 0.12037 -0.13442 79 2PY -0.23112 -0.09809 -0.09652 -0.14959 0.06512 80 2PZ 0.03776 -0.01890 -0.03739 0.00373 0.02635 81 3S -0.75613 -0.15761 -0.76864 -0.22396 1.45287 82 3PX 0.72134 0.11440 0.38340 0.52963 -0.40347 83 3PY -0.60541 0.11543 -0.26351 -0.77455 -0.05143 84 3PZ -0.04575 0.12831 -0.08938 0.06977 0.15593 85 4XX -0.55986 0.09440 -0.19146 -0.36858 -0.01782 86 4YY 0.60178 -0.15991 0.08231 0.36415 0.06018 87 4ZZ -0.13241 0.12339 0.19632 -0.02666 -0.16540 88 4XY 0.09343 0.16166 0.33470 0.12385 -0.36795 89 4XZ 0.09058 0.11271 0.17909 0.07467 -0.03766 90 4YZ -0.25696 -0.15984 -0.04719 -0.14803 -0.00310 91 7 H 1S -0.15187 0.15996 0.21712 0.04076 -0.22388 92 2S 0.31279 0.03309 -0.09608 0.00752 -0.03998 93 8 H 1S 0.09966 -0.06197 -0.18083 0.00709 0.29049 94 2S -0.38825 -0.07424 0.10633 0.01236 0.09942 95 9 H 1S -0.09966 -0.06197 -0.18083 -0.00709 -0.29049 96 2S 0.38825 -0.07423 0.10633 -0.01236 -0.09942 97 10 H 1S 0.15188 0.15996 0.21713 -0.04076 0.22388 98 2S -0.31279 0.03309 -0.09609 -0.00753 0.03998 99 11 H 1S -0.07840 -0.01103 -0.00519 -0.03294 0.01152 100 2S 0.03995 0.05790 -0.00894 0.00772 0.02606 101 12 H 1S 0.07840 -0.01103 -0.00519 0.03294 -0.01152 102 2S -0.03995 0.05790 -0.00894 -0.00772 -0.02606 103 13 H 1S 0.10647 -0.08059 -0.07919 0.01898 0.03149 104 2S 0.03536 0.00371 -0.01535 -0.02219 -0.12836 105 14 H 1S -0.10647 -0.08059 -0.07919 -0.01898 -0.03149 106 2S -0.03536 0.00371 -0.01535 0.02219 0.12836 101 102 103 104 105 V V V V V Eigenvalues -- 4.09491 4.16572 4.17131 4.36368 4.39079 1 1 C 1S -0.16091 -0.29554 -0.13841 -0.26720 -0.05310 2 2S 1.13931 1.82629 0.78083 1.55318 0.20466 3 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0.01698 -0.14281 -0.04488 -0.03078 0.16189 24 3PZ 0.00814 0.00069 0.03343 0.02563 0.04597 25 4XX -1.07685 -0.45081 0.82040 0.45133 1.00449 26 4YY -0.95417 -0.63189 0.64997 0.35835 1.15950 27 4ZZ -1.03942 -0.56868 0.73419 0.30043 0.90420 28 4XY 0.00670 0.05382 0.07808 0.12359 0.10721 29 4XZ 0.00893 0.00126 -0.00383 -0.01388 0.00874 30 4YZ 0.01474 -0.01806 -0.01870 -0.00944 0.02278 31 3 C 1S -0.26882 0.14338 0.19148 0.08647 -0.24384 32 2S 1.78570 -0.95072 -1.03637 -0.44281 1.42779 33 2PX 0.01789 -0.10157 0.15716 0.15347 -0.11875 34 2PY 0.03937 0.14691 -0.06955 -0.10595 -0.06538 35 2PZ 0.00564 0.00246 0.00429 0.00538 -0.02453 36 3S 0.60021 -0.35656 -0.90302 -0.74323 1.74788 37 3PX -0.03711 0.03824 -0.24604 -0.23483 0.34936 38 3PY -0.01698 -0.14281 0.04489 0.03078 0.16189 39 3PZ -0.00814 0.00069 -0.03343 -0.02563 0.04597 40 4XX -1.07685 0.45083 0.82039 0.45131 -1.00450 41 4YY -0.95417 0.63191 0.64995 0.35833 -1.15951 42 4ZZ -1.03943 0.56870 0.73418 0.30041 -0.90421 43 4XY -0.00670 0.05382 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-0.00154 104 2S 0.00001 0.00000 -0.00015 -0.00123 -0.00632 105 14 H 1S 0.00000 -0.00001 -0.00065 -0.00043 -0.00758 106 2S -0.00014 -0.00076 -0.00271 -0.00719 -0.02267 101 102 103 104 105 101 12 H 1S 0.21301 102 2S 0.11494 0.16678 103 13 H 1S -0.00043 -0.00758 0.21418 104 2S -0.00719 -0.02267 0.11420 0.15840 105 14 H 1S -0.00003 -0.00154 0.00000 0.00012 0.21418 106 2S -0.00123 -0.00632 0.00012 0.00106 0.11420 106 106 2S 0.15840 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70819 3 2PX 0.74659 4 2PY 0.73950 5 2PZ 0.56640 6 3S 0.52843 7 3PX 0.17774 8 3PY 0.23344 9 3PZ 0.41768 10 4XX 0.00061 11 4YY 0.01392 12 4ZZ -0.02388 13 4XY 0.00956 14 4XZ 0.00669 15 4YZ 0.00182 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76079 19 2PY 0.73433 20 2PZ 0.57778 21 3S 0.50173 22 3PX 0.19970 23 3PY 0.19938 24 3PZ 0.43309 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01177 29 4XZ 0.00374 30 4YZ 0.00530 31 3 C 1S 1.99184 32 2S 0.70837 33 2PX 0.76079 34 2PY 0.73433 35 2PZ 0.57778 36 3S 0.50173 37 3PX 0.19970 38 3PY 0.19938 39 3PZ 0.43309 40 4XX 0.01116 41 4YY 0.00135 42 4ZZ -0.02373 43 4XY 0.01177 44 4XZ 0.00374 45 4YZ 0.00530 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74659 49 2PY 0.73950 50 2PZ 0.56640 51 3S 0.52843 52 3PX 0.17774 53 3PY 0.23344 54 3PZ 0.41768 55 4XX 0.00061 56 4YY 0.01392 57 4ZZ -0.02388 58 4XY 0.00956 59 4XZ 0.00669 60 4YZ 0.00182 61 5 C 1S 1.99209 62 2S 0.67957 63 2PX 0.70645 64 2PY 0.69337 65 2PZ 0.70843 66 3S 0.59894 67 3PX 0.30011 68 3PY 0.25673 69 3PZ 0.33748 70 4XX 0.00060 71 4YY -0.00258 72 4ZZ 0.00641 73 4XY 0.00979 74 4XZ 0.00713 75 4YZ 0.00530 76 6 C 1S 1.99209 77 2S 0.67957 78 2PX 0.70645 79 2PY 0.69337 80 2PZ 0.70843 81 3S 0.59894 82 3PX 0.30011 83 3PY 0.25673 84 3PZ 0.33748 85 4XX 0.00060 86 4YY -0.00258 87 4ZZ 0.00641 88 4XY 0.00979 89 4XZ 0.00713 90 4YZ 0.00530 91 7 H 1S 0.53324 92 2S 0.34187 93 8 H 1S 0.53372 94 2S 0.34367 95 9 H 1S 0.53372 96 2S 0.34367 97 10 H 1S 0.53324 98 2S 0.34187 99 11 H 1S 0.52384 100 2S 0.32855 101 12 H 1S 0.52384 102 2S 0.32855 103 13 H 1S 0.52696 104 2S 0.33318 105 14 H 1S 0.52696 106 2S 0.33317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922755 0.670271 -0.031672 -0.037652 -0.028679 0.372524 2 C 0.670271 4.826002 0.429142 -0.031672 -0.028928 -0.030638 3 C -0.031672 0.429142 4.826003 0.670270 -0.030638 -0.028928 4 C -0.037652 -0.031672 0.670270 4.922756 0.372524 -0.028679 5 C -0.028679 -0.028928 -0.030638 0.372524 5.040212 0.362490 6 C 0.372524 -0.030638 -0.028928 -0.028679 0.362490 5.040213 7 H 0.361652 -0.035670 0.005228 0.000227 0.004290 -0.055439 8 H -0.049842 0.361994 -0.049165 0.006189 -0.000089 0.006349 9 H 0.006189 -0.049165 0.361994 -0.049842 0.006349 -0.000089 10 H 0.000227 0.005228 -0.035670 0.361652 -0.055439 0.004290 11 H 0.001169 0.003189 -0.006243 -0.041564 0.360148 -0.035408 12 H -0.041564 -0.006243 0.003188 0.001169 -0.035407 0.360148 13 H -0.030329 0.002295 0.000789 0.003499 -0.032533 0.365530 14 H 0.003499 0.000789 0.002295 -0.030329 0.365530 -0.032533 7 8 9 10 11 12 1 C 0.361652 -0.049842 0.006189 0.000227 0.001169 -0.041564 2 C -0.035670 0.361994 -0.049165 0.005228 0.003189 -0.006243 3 C 0.005228 -0.049165 0.361994 -0.035670 -0.006243 0.003188 4 C 0.000227 0.006189 -0.049842 0.361652 -0.041564 0.001169 5 C 0.004290 -0.000089 0.006349 -0.055439 0.360148 -0.035407 6 C -0.055439 0.006349 -0.000089 0.004290 -0.035408 0.360148 7 H 0.604656 -0.007566 -0.000167 0.000012 -0.000053 0.002231 8 H -0.007566 0.615750 -0.005757 -0.000167 0.000013 -0.000180 9 H -0.000167 -0.005757 0.615749 -0.007566 -0.000180 0.000013 10 H 0.000012 -0.000167 -0.007566 0.604656 0.002231 -0.000053 11 H -0.000053 0.000013 -0.000180 0.002231 0.609678 0.006398 12 H 0.002231 -0.000180 0.000013 -0.000053 0.006398 0.609678 13 H -0.004139 -0.000145 0.000009 -0.000150 -0.009111 -0.037872 14 H -0.000150 0.000009 -0.000145 -0.004139 -0.037872 -0.009111 13 14 1 C -0.030329 0.003499 2 C 0.002295 0.000789 3 C 0.000789 0.002295 4 C 0.003499 -0.030329 5 C -0.032533 0.365530 6 C 0.365530 -0.032533 7 H -0.004139 -0.000150 8 H -0.000145 0.000009 9 H 0.000009 -0.000145 10 H -0.000150 -0.004139 11 H -0.009111 -0.037872 12 H -0.037872 -0.009111 13 H 0.600990 0.001302 14 H 0.001302 0.600989 Mulliken charges: 1 1 C -0.118548 2 C -0.116591 3 C -0.116592 4 C -0.118548 5 C -0.299830 6 C -0.299830 7 H 0.124889 8 H 0.122609 9 H 0.122609 10 H 0.124889 11 H 0.147607 12 H 0.147606 13 H 0.139865 14 H 0.139865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006342 2 C 0.006017 3 C 0.006017 4 C 0.006341 5 C -0.012359 6 C -0.012359 Electronic spatial extent (au): = 510.8989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7573 ZZ= -38.5357 XY= 0.0000 XZ= 0.0000 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6493 YY= 1.0645 ZZ= -2.7138 XY= 0.0000 XZ= 0.0000 YZ= 0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6541 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6962 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9729 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.4099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9665 YYYY= -298.6370 ZZZZ= -58.1504 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.7608 ZZZX= 0.0000 ZZZY= -1.5734 XXYY= -104.0394 XXZZ= -65.0857 YYZZ= -66.6058 XXYZ= 2.9613 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183745965548D+02 E-N=-9.765338789933D+02 KE= 2.310712492145D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186315 15.882194 2 O -10.186115 15.887970 3 O -10.180664 15.878399 4 O -10.180661 15.878964 5 O -10.178187 15.878756 6 O -10.177866 15.886297 7 O -0.830329 1.424499 8 O -0.735726 1.479401 9 O -0.735374 1.570460 10 O -0.612209 1.435785 11 O -0.584462 1.399964 12 O -0.500032 0.935356 13 O -0.478311 1.209610 14 O -0.440875 1.000865 15 O -0.418730 1.378075 16 O -0.408699 1.207538 17 O -0.383862 1.203067 18 O -0.363569 1.065183 19 O -0.329079 1.375279 20 O -0.311839 1.341067 21 O -0.300700 1.026238 22 O -0.203251 1.190656 23 V -0.017209 1.267633 24 V 0.088389 1.113523 25 V 0.097524 1.113929 26 V 0.134105 0.915254 27 V 0.137006 1.050450 28 V 0.149955 1.000455 29 V 0.168559 1.266070 30 V 0.174843 1.226598 31 V 0.194418 1.177204 32 V 0.216042 1.086172 33 V 0.236963 1.438289 34 V 0.262689 1.660735 35 V 0.266416 1.448073 36 V 0.347038 1.431950 37 V 0.425288 1.886938 38 V 0.487086 1.512795 39 V 0.501680 1.713474 40 V 0.528901 1.953708 41 V 0.547217 1.769067 42 V 0.584221 2.162232 43 V 0.588219 1.974504 44 V 0.608569 2.151627 45 V 0.610807 2.059906 46 V 0.637019 2.108501 47 V 0.648308 2.477741 48 V 0.656148 2.009424 49 V 0.660853 2.312658 50 V 0.716857 2.239269 51 V 0.732897 2.198546 52 V 0.767238 2.558086 53 V 0.832929 2.604751 54 V 0.852464 2.738939 55 V 0.856913 2.494062 56 V 0.867495 2.719269 57 V 0.876755 2.633463 58 V 0.907086 2.702313 59 V 0.910159 2.464534 60 V 0.938447 2.609036 61 V 0.944750 2.675875 62 V 0.968019 2.497657 63 V 1.046688 2.081869 64 V 1.061014 2.260450 65 V 1.076311 2.200272 66 V 1.168208 2.278606 67 V 1.235413 2.286355 68 V 1.347820 2.475621 69 V 1.365468 2.406293 70 V 1.411440 2.460067 71 V 1.494990 2.629074 72 V 1.515402 2.709134 73 V 1.583131 2.714300 74 V 1.620941 2.787221 75 V 1.724149 3.066696 76 V 1.753008 2.803379 77 V 1.851389 3.071250 78 V 1.872470 3.153076 79 V 1.875314 3.142508 80 V 1.932523 3.326611 81 V 1.962293 3.505255 82 V 2.009115 3.468382 83 V 2.042780 3.295072 84 V 2.063983 3.407190 85 V 2.166049 3.491645 86 V 2.196741 3.570182 87 V 2.218140 3.541122 88 V 2.239638 3.488983 89 V 2.338468 3.662231 90 V 2.361781 3.714314 91 V 2.394916 3.749410 92 V 2.512796 3.905861 93 V 2.539997 4.147660 94 V 2.567570 3.887591 95 V 2.618671 4.105492 96 V 2.678658 4.283524 97 V 2.691538 4.611928 98 V 2.749282 4.434024 99 V 2.960362 4.843824 100 V 3.200489 4.950090 101 V 4.094907 10.158855 102 V 4.165715 10.207415 103 V 4.171313 10.224807 104 V 4.363679 10.191214 105 V 4.390787 10.252973 106 V 4.620401 10.358774 Total kinetic energy from orbitals= 2.310712492145D+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 -0.001494289 -0.004621491 -0.003881028 2 6 0.001097377 0.000086944 -0.001522010 3 6 0.001098381 -0.000086121 0.001521837 4 6 -0.001495256 0.004620002 0.003881140 5 6 0.008415803 0.000093394 -0.004618894 6 6 0.008416722 -0.000093688 0.004618176 7 1 -0.004402688 -0.001336635 0.000310090 8 1 0.001290372 -0.003312045 0.000456458 9 1 0.001290453 0.003311911 -0.000456246 10 1 -0.004402694 0.001337352 -0.000310337 11 1 -0.000446108 -0.000072266 0.005038598 12 1 -0.000446214 0.000072342 -0.005038218 13 1 -0.004461234 0.002304329 0.004595832 14 1 -0.004460625 -0.002304029 -0.004595397 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416722 RMS 0.003383288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006641691 RMS 0.002405149 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 0.09485 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21199 0.21999 0.27769 0.31024 0.31653 Eigenvalues --- 0.32386 0.32386 0.32884 0.32884 0.35141 Eigenvalues --- 0.35141 0.35175 0.35175 0.35485 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.17250482D-03 EMin= 5.33602596D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480465 RMS(Int)= 0.00052401 Iteration 2 RMS(Cart)= 0.00054439 RMS(Int)= 0.00025691 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 -0.00178 0.00000 -0.00274 -0.00267 2.53387 R2 2.83797 0.00595 0.00000 0.01765 0.01765 2.85562 R3 2.05392 0.00116 0.00000 0.00329 0.00329 2.05720 R4 2.76794 0.00395 0.00000 0.01205 0.01214 2.78007 R5 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R6 2.53654 -0.00178 0.00000 -0.00274 -0.00267 2.53387 R7 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R8 2.83797 0.00595 0.00000 0.01765 0.01765 2.85562 R9 2.05392 0.00116 0.00000 0.00329 0.00329 2.05720 R10 2.91130 0.00335 0.00000 0.01037 0.01018 2.92148 R11 2.10143 -0.00498 0.00000 -0.01528 -0.01528 2.08615 R12 2.09256 -0.00664 0.00000 -0.02006 -0.02006 2.07249 R13 2.10143 -0.00498 0.00000 -0.01528 -0.01528 2.08615 R14 2.09256 -0.00664 0.00000 -0.02006 -0.02006 2.07249 A1 2.12771 -0.00197 0.00000 -0.01437 -0.01466 2.11305 A2 2.13625 -0.00351 0.00000 -0.02112 -0.02127 2.11498 A3 2.01878 0.00546 0.00000 0.03440 0.03416 2.05294 A4 2.10497 0.00168 0.00000 0.00538 0.00526 2.11023 A5 2.13638 -0.00444 0.00000 -0.02487 -0.02500 2.11139 A6 2.04183 0.00276 0.00000 0.01955 0.01941 2.06124 A7 2.10497 0.00168 0.00000 0.00538 0.00526 2.11023 A8 2.04183 0.00276 0.00000 0.01955 0.01941 2.06124 A9 2.13638 -0.00444 0.00000 -0.02487 -0.02500 2.11139 A10 2.12771 -0.00197 0.00000 -0.01437 -0.01466 2.11305 A11 2.13625 -0.00351 0.00000 -0.02112 -0.02127 2.11498 A12 2.01878 0.00546 0.00000 0.03440 0.03416 2.05294 A13 1.97866 0.00001 0.00000 -0.00629 -0.00682 1.97185 A14 1.88463 0.00055 0.00000 0.00731 0.00765 1.89229 A15 1.92569 -0.00070 0.00000 -0.00308 -0.00307 1.92262 A16 1.91224 0.00015 0.00000 0.00596 0.00594 1.91819 A17 1.90956 0.00067 0.00000 0.00595 0.00625 1.91581 A18 1.84835 -0.00073 0.00000 -0.01006 -0.01014 1.83821 A19 1.97866 0.00001 0.00000 -0.00629 -0.00682 1.97185 A20 1.88464 0.00055 0.00000 0.00731 0.00765 1.89229 A21 1.92569 -0.00070 0.00000 -0.00308 -0.00307 1.92262 A22 1.91224 0.00015 0.00000 0.00596 0.00594 1.91819 A23 1.90956 0.00067 0.00000 0.00595 0.00625 1.91581 A24 1.84834 -0.00073 0.00000 -0.01006 -0.01014 1.83821 D1 0.02695 -0.00013 0.00000 -0.00054 -0.00066 0.02629 D2 -3.11735 0.00058 0.00000 0.03067 0.03006 -3.08729 D3 3.13515 -0.00079 0.00000 -0.04108 -0.04033 3.09482 D4 -0.00915 -0.00007 0.00000 -0.00987 -0.00960 -0.01876 D5 -0.40838 -0.00058 0.00000 -0.03991 -0.03985 -0.44822 D6 1.71367 0.00001 0.00000 -0.03127 -0.03134 1.68233 D7 -2.55700 -0.00093 0.00000 -0.04080 -0.04078 -2.59778 D8 2.76450 0.00019 0.00000 -0.00099 -0.00059 2.76392 D9 -1.39664 0.00078 0.00000 0.00765 0.00792 -1.38872 D10 0.61588 -0.00017 0.00000 -0.00188 -0.00152 0.61436 D11 0.18634 0.00063 0.00000 0.02358 0.02384 0.21018 D12 -2.95268 -0.00003 0.00000 -0.00593 -0.00595 -2.95864 D13 -2.95268 -0.00003 0.00000 -0.00593 -0.00595 -2.95864 D14 0.19147 -0.00070 0.00000 -0.03543 -0.03575 0.15573 D15 0.02696 -0.00013 0.00000 -0.00054 -0.00066 0.02630 D16 3.13516 -0.00079 0.00000 -0.04109 -0.04033 3.09483 D17 -3.11734 0.00058 0.00000 0.03067 0.03006 -3.08729 D18 -0.00914 -0.00007 0.00000 -0.00988 -0.00961 -0.01875 D19 -0.40838 -0.00058 0.00000 -0.03990 -0.03984 -0.44823 D20 1.71366 0.00001 0.00000 -0.03126 -0.03134 1.68232 D21 -2.55701 -0.00093 0.00000 -0.04079 -0.04078 -2.59779 D22 2.76449 0.00019 0.00000 -0.00099 -0.00058 2.76391 D23 -1.39666 0.00078 0.00000 0.00766 0.00793 -1.38873 D24 0.61586 -0.00017 0.00000 -0.00188 -0.00151 0.61435 D25 0.56956 0.00121 0.00000 0.06003 0.06031 0.62986 D26 -1.53696 0.00039 0.00000 0.05065 0.05086 -1.48609 D27 2.72704 0.00081 0.00000 0.05603 0.05615 2.78319 D28 -1.53695 0.00039 0.00000 0.05064 0.05086 -1.48609 D29 2.63972 -0.00043 0.00000 0.04126 0.04142 2.68114 D30 0.62053 -0.00001 0.00000 0.04665 0.04671 0.66724 D31 2.72704 0.00081 0.00000 0.05603 0.05615 2.78319 D32 0.62053 -0.00001 0.00000 0.04665 0.04671 0.66724 D33 -1.39866 0.00040 0.00000 0.05203 0.05200 -1.34666 Item Value Threshold Converged? Maximum Force 0.006642 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.089617 0.001800 NO RMS Displacement 0.024938 0.001200 NO Predicted change in Energy=-1.137237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116869 -1.427642 -0.071280 2 6 0 -1.260986 -0.728948 -0.098576 3 6 0 -1.260995 0.728933 0.098575 4 6 0 -0.116886 1.427640 0.071282 5 6 0 1.205917 0.747736 -0.195993 6 6 0 1.205927 -0.747723 0.195992 7 1 0 -0.115769 -2.511453 -0.173542 8 1 0 -2.217444 -1.226591 -0.241175 9 1 0 -2.217458 1.226565 0.241175 10 1 0 -0.115798 2.511451 0.173550 11 1 0 1.442782 0.855045 -1.268872 12 1 0 1.442798 -0.855032 1.268869 13 1 0 2.012762 -1.269703 -0.332535 14 1 0 2.012749 1.269727 0.332528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340866 0.000000 3 C 2.447179 1.471150 0.000000 4 C 2.858839 2.447180 1.340866 0.000000 5 C 2.549037 2.876751 2.484508 1.511130 0.000000 6 C 1.511130 2.484508 2.876752 2.549037 1.545979 7 H 1.088626 2.120016 3.447563 3.946694 3.517055 8 H 2.117003 1.087564 2.203247 3.399253 3.952141 9 H 3.399252 2.203248 1.087564 2.117003 3.484235 10 H 3.946694 3.447563 2.120016 1.088626 2.234767 11 H 3.012872 3.344994 3.032527 2.134582 1.103942 12 H 2.134583 3.032532 3.345000 3.012875 2.184216 13 H 2.151401 3.326346 3.859778 3.460365 2.177086 14 H 3.460366 3.859779 3.326348 2.151402 1.096716 6 7 8 9 10 6 C 0.000000 7 H 2.234766 0.000000 8 H 3.484235 2.464241 0.000000 9 H 3.952141 4.308349 2.500127 0.000000 10 H 3.517055 5.034883 4.308350 2.464241 0.000000 11 H 2.184214 3.868092 4.334354 3.976887 2.693219 12 H 1.103942 2.693216 3.976891 4.334360 3.868094 13 H 1.096716 2.469385 4.231412 4.945226 4.368526 14 H 2.177087 4.368526 4.945227 4.231414 2.469385 11 12 13 14 11 H 0.000000 12 H 3.060145 0.000000 13 H 2.390849 1.749658 0.000000 14 H 1.749659 2.390852 2.625074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120981 1.428204 0.058953 2 6 0 -1.265102 0.729778 0.092279 3 6 0 -1.265119 -0.729750 -0.092278 4 6 0 -0.121013 -1.428202 -0.058955 5 6 0 1.201794 -0.746023 0.202441 6 6 0 1.201811 0.745996 -0.202440 7 1 0 -0.119875 2.512858 0.151854 8 1 0 -2.221557 1.228640 0.230577 9 1 0 -2.221585 -1.228589 -0.230576 10 1 0 -0.119931 -2.512855 -0.151862 11 1 0 1.438658 -0.844067 1.276206 12 1 0 1.438682 0.844037 -1.276204 13 1 0 2.008649 1.272516 0.321560 14 1 0 2.008622 -1.272561 -0.321555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0296936 5.0254073 2.6430398 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1126513734 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001393 0.000000 0.000004 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418607217 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757708 -0.000969240 -0.000028358 2 6 -0.001302899 0.002756505 0.001178428 3 6 -0.001302871 -0.002756473 -0.001178387 4 6 0.001757798 0.000969126 0.000028488 5 6 0.000718687 -0.000845735 -0.000499135 6 6 0.000718885 0.000845725 0.000499002 7 1 -0.000939498 0.000384384 -0.000533407 8 1 0.000188975 -0.000496762 -0.000195533 9 1 0.000188937 0.000496739 0.000195550 10 1 -0.000939464 -0.000384370 0.000533261 11 1 -0.000790498 -0.000561997 0.000211890 12 1 -0.000790601 0.000562068 -0.000211858 13 1 0.000367409 0.000384588 -0.000021360 14 1 0.000367434 -0.000384560 0.000021420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756505 RMS 0.000953685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002066509 RMS 0.000497666 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5832D-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 --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02066 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05905 0.09468 0.09519 0.09753 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21217 0.21999 0.28141 0.30901 0.31015 Eigenvalues --- 0.32244 0.32386 0.32884 0.33071 0.35139 Eigenvalues --- 0.35141 0.35175 0.35191 0.37448 0.53757 Eigenvalues --- 0.56298 RFO step: Lambda=-2.38250223D-04 EMin= 5.04917600D-03 Quartic linear search produced a step of 0.10596. Iteration 1 RMS(Cart)= 0.02044453 RMS(Int)= 0.00023939 Iteration 2 RMS(Cart)= 0.00026703 RMS(Int)= 0.00007485 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 0.00108 -0.00028 0.00241 0.00216 2.53603 R2 2.85562 0.00044 0.00187 0.00087 0.00271 2.85833 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R4 2.78007 -0.00207 0.00129 -0.00564 -0.00429 2.77578 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.53387 0.00108 -0.00028 0.00241 0.00216 2.53603 R7 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R8 2.85562 0.00044 0.00187 0.00087 0.00271 2.85834 R9 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R10 2.92148 -0.00141 0.00108 -0.00659 -0.00560 2.91588 R11 2.08615 -0.00043 -0.00162 -0.00125 -0.00287 2.08328 R12 2.07249 0.00010 -0.00213 0.00061 -0.00151 2.07098 R13 2.08615 -0.00043 -0.00162 -0.00125 -0.00287 2.08328 R14 2.07249 0.00010 -0.00213 0.00061 -0.00151 2.07098 A1 2.11305 0.00010 -0.00155 -0.00218 -0.00389 2.10916 A2 2.11498 -0.00108 -0.00225 -0.00562 -0.00783 2.10716 A3 2.05294 0.00099 0.00362 0.00777 0.01142 2.06436 A4 2.11023 -0.00006 0.00056 -0.00130 -0.00081 2.10942 A5 2.11139 -0.00052 -0.00265 -0.00274 -0.00538 2.10600 A6 2.06124 0.00059 0.00206 0.00426 0.00632 2.06756 A7 2.11023 -0.00006 0.00056 -0.00130 -0.00081 2.10942 A8 2.06124 0.00059 0.00206 0.00426 0.00632 2.06756 A9 2.11139 -0.00052 -0.00265 -0.00274 -0.00538 2.10600 A10 2.11305 0.00010 -0.00155 -0.00218 -0.00389 2.10916 A11 2.11498 -0.00108 -0.00225 -0.00562 -0.00783 2.10716 A12 2.05294 0.00099 0.00362 0.00777 0.01142 2.06437 A13 1.97185 -0.00007 -0.00072 -0.00598 -0.00700 1.96485 A14 1.89229 0.00000 0.00081 -0.00161 -0.00072 1.89157 A15 1.92262 0.00034 -0.00033 0.00661 0.00636 1.92898 A16 1.91819 -0.00011 0.00063 -0.00214 -0.00148 1.91670 A17 1.91581 -0.00041 0.00066 -0.00196 -0.00117 1.91464 A18 1.83821 0.00028 -0.00107 0.00590 0.00479 1.84300 A19 1.97185 -0.00007 -0.00072 -0.00598 -0.00700 1.96485 A20 1.89229 0.00000 0.00081 -0.00161 -0.00072 1.89157 A21 1.92262 0.00034 -0.00033 0.00661 0.00636 1.92898 A22 1.91819 -0.00011 0.00063 -0.00214 -0.00148 1.91670 A23 1.91581 -0.00041 0.00066 -0.00196 -0.00117 1.91464 A24 1.83821 0.00028 -0.00107 0.00590 0.00479 1.84300 D1 0.02629 0.00010 -0.00007 0.00959 0.00949 0.03578 D2 -3.08729 -0.00011 0.00319 0.00023 0.00335 -3.08393 D3 3.09482 0.00021 -0.00427 0.00942 0.00526 3.10008 D4 -0.01876 0.00000 -0.00102 0.00007 -0.00088 -0.01964 D5 -0.44822 -0.00023 -0.00422 -0.02739 -0.03159 -0.47981 D6 1.68233 -0.00042 -0.00332 -0.03519 -0.03854 1.64379 D7 -2.59778 0.00010 -0.00432 -0.02550 -0.02978 -2.62757 D8 2.76392 -0.00026 -0.00006 -0.02670 -0.02669 2.73722 D9 -1.38872 -0.00044 0.00084 -0.03450 -0.03364 -1.42236 D10 0.61436 0.00008 -0.00016 -0.02481 -0.02489 0.58947 D11 0.21018 -0.00020 0.00253 -0.00011 0.00242 0.21260 D12 -2.95864 -0.00002 -0.00063 0.00887 0.00824 -2.95039 D13 -2.95864 -0.00002 -0.00063 0.00888 0.00825 -2.95039 D14 0.15573 0.00017 -0.00379 0.01786 0.01407 0.16979 D15 0.02630 0.00010 -0.00007 0.00959 0.00949 0.03578 D16 3.09483 0.00021 -0.00427 0.00942 0.00525 3.10008 D17 -3.08729 -0.00011 0.00319 0.00023 0.00335 -3.08393 D18 -0.01875 0.00000 -0.00102 0.00007 -0.00088 -0.01964 D19 -0.44823 -0.00023 -0.00422 -0.02739 -0.03159 -0.47982 D20 1.68232 -0.00042 -0.00332 -0.03519 -0.03853 1.64379 D21 -2.59779 0.00010 -0.00432 -0.02549 -0.02978 -2.62757 D22 2.76391 -0.00026 -0.00006 -0.02670 -0.02669 2.73722 D23 -1.38873 -0.00044 0.00084 -0.03450 -0.03364 -1.42236 D24 0.61435 0.00008 -0.00016 -0.02481 -0.02488 0.58946 D25 0.62986 0.00006 0.00639 0.03378 0.04017 0.67003 D26 -1.48609 0.00019 0.00539 0.04144 0.04686 -1.43923 D27 2.78319 0.00015 0.00595 0.03666 0.04260 2.82579 D28 -1.48609 0.00019 0.00539 0.04144 0.04686 -1.43923 D29 2.68114 0.00031 0.00439 0.04910 0.05354 2.73468 D30 0.66724 0.00027 0.00495 0.04432 0.04928 0.71652 D31 2.78319 0.00015 0.00595 0.03665 0.04259 2.82579 D32 0.66724 0.00027 0.00495 0.04432 0.04928 0.71652 D33 -1.34666 0.00023 0.00551 0.03953 0.04502 -1.30164 Item Value Threshold Converged? Maximum Force 0.002067 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.067170 0.001800 NO RMS Displacement 0.020489 0.001200 NO Predicted change in Energy=-1.324648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112429 -1.425800 -0.080608 2 6 0 -1.257930 -0.727038 -0.104064 3 6 0 -1.257938 0.727023 0.104065 4 6 0 -0.112445 1.425798 0.080609 5 6 0 1.206555 0.743381 -0.206447 6 6 0 1.206564 -0.743367 0.206445 7 1 0 -0.118583 -2.507804 -0.196705 8 1 0 -2.210752 -1.228721 -0.257785 9 1 0 -2.210766 1.228695 0.257788 10 1 0 -0.118612 2.507802 0.196708 11 1 0 1.416108 0.831730 -1.285160 12 1 0 1.416121 -0.831716 1.285158 13 1 0 2.027425 -1.266597 -0.296990 14 1 0 2.027411 1.266620 0.296985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342010 0.000000 3 C 2.445597 1.468881 0.000000 4 C 2.856151 2.445597 1.342010 0.000000 5 C 2.541829 2.871637 2.484031 1.512566 0.000000 6 C 1.512566 2.484032 2.871637 2.541829 1.543016 7 H 1.088233 2.116086 3.442775 3.943370 3.510882 8 H 2.114992 1.087743 2.205386 3.400569 3.945859 9 H 3.400569 2.205385 1.087743 2.114992 3.482689 10 H 3.943370 3.442776 2.116086 1.088233 2.243164 11 H 2.980573 3.312888 3.015201 2.134178 1.102425 12 H 2.134178 3.015203 3.312890 2.980574 2.179388 13 H 2.156650 3.334952 3.863804 3.459858 2.173025 14 H 3.459858 3.863804 3.334952 2.156651 1.095915 6 7 8 9 10 6 C 0.000000 7 H 2.243164 0.000000 8 H 3.482689 2.452948 0.000000 9 H 3.945860 4.306416 2.510918 0.000000 10 H 3.510882 5.031013 4.306416 2.452948 0.000000 11 H 2.179387 3.833080 4.295937 3.961374 2.713027 12 H 1.102425 2.713026 3.961376 4.295939 3.833081 13 H 1.095915 2.481130 4.238528 4.949396 4.369817 14 H 2.173025 4.369818 4.949397 4.238528 2.481130 11 12 13 14 11 H 0.000000 12 H 3.061632 0.000000 13 H 2.398576 1.751001 0.000000 14 H 1.751001 2.398578 2.601922 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118397 1.426714 0.062361 2 6 0 -1.263899 0.728309 0.094755 3 6 0 -1.263907 -0.728296 -0.094755 4 6 0 -0.118413 -1.426713 -0.062362 5 6 0 1.200587 -0.740679 0.215939 6 6 0 1.200595 0.740665 -0.215939 7 1 0 -0.124552 2.510115 0.164606 8 1 0 -2.216721 1.231918 0.242047 9 1 0 -2.216734 -1.231893 -0.242046 10 1 0 -0.124580 -2.510114 -0.164609 11 1 0 1.410141 -0.815221 1.295694 12 1 0 1.410152 0.815207 -1.295694 13 1 0 2.021457 1.270293 0.280760 14 1 0 2.021443 -1.270316 -0.280758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415285 5.0269040 2.6530310 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2648408212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001357 0.000000 -0.000003 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798305 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973435 -0.000333915 0.000303463 2 6 -0.000603862 0.001283071 0.000248181 3 6 -0.000603957 -0.001283119 -0.000248140 4 6 0.000973522 0.000333974 -0.000303468 5 6 -0.000492345 -0.000204500 0.000565928 6 6 -0.000492375 0.000204520 -0.000565894 7 1 0.000000746 0.000163962 -0.000299027 8 1 0.000011121 0.000047866 -0.000119654 9 1 0.000011116 -0.000047858 0.000119657 10 1 0.000000757 -0.000164017 0.000298983 11 1 -0.000339048 -0.000338800 -0.000644636 12 1 -0.000339072 0.000338850 0.000644611 13 1 0.000450002 -0.000178134 -0.000158577 14 1 0.000449960 0.000178099 0.000158574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283119 RMS 0.000481371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034119 RMS 0.000247692 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= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4109D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326274 trying DSYEV. Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02110 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09307 0.09441 0.09775 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16170 0.20719 Eigenvalues --- 0.21136 0.21999 0.28056 0.31003 0.31667 Eigenvalues --- 0.32386 0.32866 0.32884 0.34536 0.35141 Eigenvalues --- 0.35147 0.35175 0.35211 0.37852 0.53721 Eigenvalues --- 0.55696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55059032D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85822 -0.85822 Iteration 1 RMS(Cart)= 0.03204516 RMS(Int)= 0.00056479 Iteration 2 RMS(Cart)= 0.00063788 RMS(Int)= 0.00018124 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53603 0.00066 0.00186 0.00105 0.00299 2.53902 R2 2.85833 -0.00040 0.00233 -0.00239 -0.00013 2.85821 R3 2.05646 -0.00013 -0.00064 0.00004 -0.00059 2.05587 R4 2.77578 -0.00103 -0.00368 -0.00065 -0.00417 2.77161 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.53603 0.00066 0.00186 0.00105 0.00299 2.53902 R7 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R8 2.85834 -0.00040 0.00233 -0.00239 -0.00013 2.85821 R9 2.05646 -0.00013 -0.00064 0.00004 -0.00059 2.05587 R10 2.91588 -0.00050 -0.00481 -0.00040 -0.00538 2.91050 R11 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08377 R12 2.07098 0.00050 -0.00130 0.00150 0.00020 2.07118 R13 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08377 R14 2.07098 0.00050 -0.00130 0.00150 0.00020 2.07118 A1 2.10916 -0.00003 -0.00334 -0.00352 -0.00727 2.10189 A2 2.10716 -0.00003 -0.00672 0.00362 -0.00290 2.10426 A3 2.06436 0.00007 0.00980 0.00012 0.01011 2.07448 A4 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10753 A5 2.10600 0.00005 -0.00462 0.00160 -0.00293 2.10307 A6 2.06756 0.00000 0.00542 -0.00072 0.00480 2.07235 A7 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10753 A8 2.06756 0.00000 0.00542 -0.00072 0.00480 2.07235 A9 2.10600 0.00005 -0.00462 0.00160 -0.00293 2.10307 A10 2.10916 -0.00003 -0.00334 -0.00352 -0.00727 2.10189 A11 2.10716 -0.00003 -0.00672 0.00362 -0.00290 2.10426 A12 2.06437 0.00007 0.00980 0.00012 0.01011 2.07448 A13 1.96485 0.00004 -0.00601 -0.00400 -0.01076 1.95409 A14 1.89157 0.00003 -0.00062 -0.00023 -0.00070 1.89087 A15 1.92898 0.00000 0.00546 0.00084 0.00654 1.93552 A16 1.91670 -0.00017 -0.00127 -0.00164 -0.00283 1.91387 A17 1.91464 -0.00007 -0.00100 0.00308 0.00238 1.91702 A18 1.84300 0.00017 0.00411 0.00228 0.00629 1.84928 A19 1.96485 0.00004 -0.00601 -0.00400 -0.01076 1.95409 A20 1.89157 0.00003 -0.00062 -0.00023 -0.00070 1.89086 A21 1.92898 0.00000 0.00546 0.00084 0.00654 1.93552 A22 1.91670 -0.00017 -0.00127 -0.00164 -0.00283 1.91387 A23 1.91464 -0.00007 -0.00100 0.00308 0.00238 1.91702 A24 1.84300 0.00017 0.00411 0.00228 0.00629 1.84928 D1 0.03578 -0.00006 0.00814 -0.00720 0.00093 0.03671 D2 -3.08393 -0.00007 0.00288 -0.00046 0.00237 -3.08156 D3 3.10008 0.00002 0.00451 -0.00395 0.00063 3.10071 D4 -0.01964 0.00002 -0.00076 0.00278 0.00207 -0.01757 D5 -0.47981 -0.00007 -0.02711 -0.01550 -0.04251 -0.52233 D6 1.64379 -0.00023 -0.03307 -0.02032 -0.05342 1.59037 D7 -2.62757 0.00000 -0.02556 -0.01726 -0.04268 -2.67025 D8 2.73722 -0.00014 -0.02291 -0.01883 -0.04167 2.69555 D9 -1.42236 -0.00031 -0.02887 -0.02365 -0.05257 -1.47493 D10 0.58947 -0.00008 -0.02136 -0.02058 -0.04184 0.54763 D11 0.21260 0.00007 0.00208 0.02006 0.02205 0.23466 D12 -2.95039 0.00008 0.00707 0.01350 0.02054 -2.92985 D13 -2.95039 0.00008 0.00708 0.01350 0.02055 -2.92985 D14 0.16979 0.00009 0.01207 0.00693 0.01903 0.18883 D15 0.03578 -0.00006 0.00814 -0.00720 0.00093 0.03671 D16 3.10008 0.00002 0.00451 -0.00395 0.00063 3.10070 D17 -3.08393 -0.00007 0.00288 -0.00046 0.00237 -3.08156 D18 -0.01964 0.00002 -0.00076 0.00278 0.00207 -0.01757 D19 -0.47982 -0.00007 -0.02711 -0.01550 -0.04251 -0.52233 D20 1.64379 -0.00023 -0.03307 -0.02032 -0.05341 1.59037 D21 -2.62757 0.00000 -0.02556 -0.01726 -0.04268 -2.67025 D22 2.73722 -0.00014 -0.02290 -0.01883 -0.04167 2.69556 D23 -1.42236 -0.00031 -0.02887 -0.02365 -0.05257 -1.47493 D24 0.58946 -0.00008 -0.02135 -0.02058 -0.04183 0.54763 D25 0.67003 0.00012 0.03448 0.02679 0.06123 0.73126 D26 -1.43923 0.00017 0.04021 0.03091 0.07115 -1.36808 D27 2.82579 0.00010 0.03656 0.02733 0.06382 2.88961 D28 -1.43923 0.00017 0.04021 0.03091 0.07115 -1.36808 D29 2.73468 0.00021 0.04595 0.03502 0.08108 2.81576 D30 0.71652 0.00014 0.04229 0.03144 0.07375 0.79027 D31 2.82579 0.00010 0.03655 0.02733 0.06382 2.88961 D32 0.71652 0.00014 0.04229 0.03144 0.07375 0.79027 D33 -1.30164 0.00007 0.03864 0.02786 0.06642 -1.23522 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105914 0.001800 NO RMS Displacement 0.032169 0.001200 NO Predicted change in Energy=-9.287155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105424 -1.423712 -0.093465 2 6 0 -1.252151 -0.723927 -0.117145 3 6 0 -1.252159 0.723912 0.117148 4 6 0 -0.105441 1.423710 0.093464 5 6 0 1.204589 0.737130 -0.222890 6 6 0 1.204598 -0.737116 0.222887 7 1 0 -0.113037 -2.503005 -0.229972 8 1 0 -2.201723 -1.225858 -0.289457 9 1 0 -2.201737 1.225831 0.289462 10 1 0 -0.113066 2.503003 0.229970 11 1 0 1.373016 0.795605 -1.311066 12 1 0 1.373027 -0.795590 1.311063 13 1 0 2.045126 -1.265925 -0.240943 14 1 0 2.045111 1.265948 0.240940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343593 0.000000 3 C 2.443695 1.466673 0.000000 4 C 2.853551 2.443695 1.343593 0.000000 5 C 2.530241 2.860321 2.480204 1.512498 0.000000 6 C 1.512498 2.480204 2.860321 2.530241 1.540168 7 H 1.087918 2.115521 3.439634 3.940020 3.497808 8 H 2.114717 1.087802 2.206490 3.400182 3.932011 9 H 3.400182 2.206490 1.087802 2.114717 3.479136 10 H 3.940020 3.439634 2.115521 1.087918 2.249357 11 H 2.931503 3.259744 2.989395 2.133789 1.102685 12 H 2.133789 2.989394 3.259743 2.931502 2.174997 13 H 2.161368 3.343819 3.867786 3.459899 2.172339 14 H 3.459899 3.867786 3.343818 2.161368 1.096022 6 7 8 9 10 6 C 0.000000 7 H 2.249357 0.000000 8 H 3.479136 2.448929 0.000000 9 H 3.932011 4.305427 2.519112 0.000000 10 H 3.497808 5.027093 4.305427 2.448929 0.000000 11 H 2.174997 3.775970 4.231874 3.940260 2.738328 12 H 1.102685 2.738329 3.940258 4.231873 3.775970 13 H 1.096022 2.487600 4.247315 4.952375 4.368566 14 H 2.172339 4.368566 4.952375 4.247315 2.487600 11 12 13 14 11 H 0.000000 12 H 3.067158 0.000000 13 H 2.418016 1.755464 0.000000 14 H 1.755464 2.418016 2.577323 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113861 1.425268 0.065566 2 6 0 -1.260583 0.726073 0.102947 3 6 0 -1.260581 -0.726076 -0.102947 4 6 0 -0.113858 -1.425268 -0.065565 5 6 0 1.196167 -0.732615 0.237281 6 6 0 1.196166 0.732618 -0.237281 7 1 0 -0.121481 2.507028 0.180910 8 1 0 -2.210158 1.231276 0.265397 9 1 0 -2.210156 -1.231280 -0.265398 10 1 0 -0.121476 -2.507028 -0.180908 11 1 0 1.364596 -0.769768 1.326393 12 1 0 1.364593 0.769771 -1.326394 13 1 0 2.036690 1.270415 0.216103 14 1 0 2.036693 -1.270410 -0.216104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529650 5.0397142 2.6713952 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5268584943 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002197 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898264 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400200 0.000269704 0.000304145 2 6 0.000202570 -0.000505923 0.000101756 3 6 0.000202494 0.000505871 -0.000101752 4 6 -0.000400184 -0.000269627 -0.000304139 5 6 -0.000407075 0.000127190 0.000856574 6 6 -0.000407206 -0.000127166 -0.000856539 7 1 0.000468605 0.000027529 -0.000109098 8 1 -0.000148827 0.000382948 -0.000098302 9 1 -0.000148811 -0.000382925 0.000098281 10 1 0.000468595 -0.000027570 0.000109127 11 1 0.000129752 -0.000195979 -0.000522686 12 1 0.000129775 0.000195978 0.000522658 13 1 0.000155281 -0.000229697 -0.000066531 14 1 0.000155233 0.000229668 0.000066505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856574 RMS 0.000335852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524565 RMS 0.000192286 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= -1.00D-04 DEPred=-9.29D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.1000D-01 8.0470D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01458 0.01631 0.01982 Eigenvalues --- 0.02107 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21005 0.21999 0.27906 0.30979 0.31600 Eigenvalues --- 0.32386 0.32884 0.32917 0.35089 0.35141 Eigenvalues --- 0.35175 0.35181 0.35462 0.37402 0.53662 Eigenvalues --- 0.55677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.74369541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19932 -0.49695 0.29762 Iteration 1 RMS(Cart)= 0.00256938 RMS(Int)= 0.00004336 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00004294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R2 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85785 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.77161 0.00007 0.00044 -0.00012 0.00028 2.77189 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R7 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R8 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85785 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.91050 -0.00015 0.00059 -0.00133 -0.00069 2.90981 R11 2.08377 0.00052 0.00095 0.00042 0.00137 2.08515 R12 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R13 2.08377 0.00052 0.00095 0.00042 0.00137 2.08515 R14 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 A1 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10204 A2 2.10426 0.00045 0.00175 0.00100 0.00270 2.10696 A3 2.07448 -0.00046 -0.00138 -0.00103 -0.00247 2.07201 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.10307 0.00043 0.00102 0.00161 0.00261 2.10568 A6 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07009 A7 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A8 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07009 A9 2.10307 0.00043 0.00102 0.00161 0.00261 2.10568 A10 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10204 A11 2.10426 0.00045 0.00175 0.00100 0.00270 2.10696 A12 2.07448 -0.00046 -0.00138 -0.00103 -0.00247 2.07201 A13 1.95409 0.00005 -0.00006 -0.00013 -0.00001 1.95408 A14 1.89087 0.00009 0.00007 0.00110 0.00115 1.89201 A15 1.93552 -0.00006 -0.00059 0.00047 -0.00018 1.93534 A16 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91167 A17 1.91702 0.00008 0.00082 0.00044 0.00120 1.91822 A18 1.84928 0.00002 -0.00017 0.00015 0.00001 1.84929 A19 1.95409 0.00005 -0.00006 -0.00013 -0.00001 1.95408 A20 1.89086 0.00009 0.00007 0.00110 0.00115 1.89201 A21 1.93552 -0.00006 -0.00059 0.00047 -0.00018 1.93534 A22 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91167 A23 1.91702 0.00008 0.00082 0.00044 0.00120 1.91822 A24 1.84928 0.00002 -0.00017 0.00015 0.00001 1.84929 D1 0.03671 -0.00003 -0.00264 0.00147 -0.00116 0.03555 D2 -3.08156 -0.00007 -0.00052 -0.00404 -0.00457 -3.08613 D3 3.10071 0.00001 -0.00144 0.00612 0.00468 3.10538 D4 -0.01757 -0.00002 0.00067 0.00061 0.00127 -0.01630 D5 -0.52233 0.00006 0.00093 -0.00070 0.00022 -0.52211 D6 1.59037 -0.00008 0.00082 -0.00261 -0.00178 1.58860 D7 -2.67025 -0.00004 0.00036 -0.00152 -0.00119 -2.67144 D8 2.69555 -0.00003 -0.00036 -0.00536 -0.00573 2.68983 D9 -1.47493 -0.00017 -0.00047 -0.00727 -0.00772 -1.48265 D10 0.54763 -0.00012 -0.00093 -0.00618 -0.00714 0.54049 D11 0.23466 0.00002 0.00368 -0.00207 0.00164 0.23629 D12 -2.92985 0.00006 0.00164 0.00339 0.00504 -2.92481 D13 -2.92985 0.00006 0.00164 0.00339 0.00504 -2.92481 D14 0.18883 0.00010 -0.00039 0.00885 0.00844 0.19727 D15 0.03671 -0.00003 -0.00264 0.00147 -0.00116 0.03555 D16 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D17 -3.08156 -0.00007 -0.00053 -0.00404 -0.00456 -3.08613 D18 -0.01757 -0.00002 0.00068 0.00061 0.00127 -0.01630 D19 -0.52233 0.00006 0.00093 -0.00070 0.00022 -0.52211 D20 1.59037 -0.00008 0.00082 -0.00261 -0.00178 1.58860 D21 -2.67025 -0.00004 0.00036 -0.00152 -0.00119 -2.67144 D22 2.69556 -0.00003 -0.00036 -0.00536 -0.00573 2.68983 D23 -1.47493 -0.00017 -0.00047 -0.00727 -0.00772 -1.48265 D24 0.54763 -0.00012 -0.00093 -0.00618 -0.00714 0.54049 D25 0.73126 -0.00003 0.00025 -0.00002 0.00025 0.73151 D26 -1.36808 -0.00005 0.00024 0.00007 0.00031 -1.36778 D27 2.88961 -0.00002 0.00004 0.00081 0.00088 2.89049 D28 -1.36808 -0.00005 0.00024 0.00007 0.00031 -1.36778 D29 2.81576 -0.00007 0.00023 0.00016 0.00036 2.81612 D30 0.79027 -0.00004 0.00003 0.00090 0.00093 0.79120 D31 2.88961 -0.00002 0.00004 0.00081 0.00088 2.89049 D32 0.79027 -0.00004 0.00003 0.00090 0.00093 0.79120 D33 -1.23522 0.00000 -0.00016 0.00165 0.00151 -1.23372 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007278 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-7.238833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105792 -1.423577 -0.092254 2 6 0 -1.252501 -0.724018 -0.117042 3 6 0 -1.252509 0.724002 0.117045 4 6 0 -0.105809 1.423575 0.092254 5 6 0 1.203997 0.736738 -0.223555 6 6 0 1.204006 -0.736725 0.223553 7 1 0 -0.109780 -2.502377 -0.232597 8 1 0 -2.202831 -1.223164 -0.292995 9 1 0 -2.202844 1.223138 0.293000 10 1 0 -0.109809 2.502375 0.232596 11 1 0 1.372484 0.791754 -1.312639 12 1 0 1.372495 -0.791738 1.312637 13 1 0 2.044817 -1.267032 -0.238659 14 1 0 2.044803 1.267055 0.238655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343479 0.000000 3 C 2.443535 1.466819 0.000000 4 C 2.853124 2.443534 1.343479 0.000000 5 C 2.529773 2.859989 2.480039 1.512307 0.000000 6 C 1.512307 2.480039 2.859989 2.529772 1.539805 7 H 1.087898 2.117009 3.440582 3.939371 3.495420 8 H 2.116136 1.087765 2.205153 3.398697 3.930968 9 H 3.398697 2.205153 1.087765 2.116136 3.479940 10 H 3.939371 3.440582 2.117009 1.087898 2.247584 11 H 2.929561 3.258460 2.989845 2.135011 1.103412 12 H 2.135011 2.989845 3.258459 2.929561 2.173596 13 H 2.161264 3.343944 3.868217 3.460356 2.173086 14 H 3.460356 3.868217 3.343944 2.161264 1.096280 6 7 8 9 10 6 C 0.000000 7 H 2.247584 0.000000 8 H 3.479940 2.453751 0.000000 9 H 3.930968 4.305418 2.515508 0.000000 10 H 3.495420 5.026326 4.305418 2.453751 0.000000 11 H 2.173596 3.770265 4.228763 3.942986 2.740651 12 H 1.103412 2.740652 3.942986 4.228763 3.770264 13 H 1.096280 2.483627 4.248222 4.952397 4.367256 14 H 2.173086 4.367256 4.952397 4.248221 2.483627 11 12 13 14 11 H 0.000000 12 H 3.065864 0.000000 13 H 2.417450 1.756257 0.000000 14 H 1.756257 2.417450 2.578649 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113931 1.425105 0.064444 2 6 0 -1.260635 0.726156 0.102886 3 6 0 -1.260634 -0.726158 -0.102886 4 6 0 -0.113929 -1.425106 -0.064444 5 6 0 1.195873 -0.732226 0.237895 6 6 0 1.195872 0.732227 -0.237895 7 1 0 -0.117925 2.506440 0.183698 8 1 0 -2.210968 1.228636 0.269062 9 1 0 -2.210966 -1.228639 -0.269062 10 1 0 -0.117922 -2.506440 -0.183697 11 1 0 1.364361 -0.765967 1.327845 12 1 0 1.364359 0.765969 -1.327845 13 1 0 2.036680 1.271463 0.213875 14 1 0 2.036681 -1.271460 -0.213875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546002 5.0394381 2.6721981 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5390282079 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910078 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187382 0.000105707 0.000034115 2 6 0.000162458 -0.000292467 -0.000132362 3 6 0.000162438 0.000292444 0.000132359 4 6 -0.000187375 -0.000105663 -0.000034147 5 6 -0.000107001 -0.000005275 0.000038484 6 6 -0.000107043 0.000005280 -0.000038461 7 1 0.000149171 0.000002781 0.000011583 8 1 -0.000051859 0.000111558 -0.000010684 9 1 -0.000051857 -0.000111555 0.000010685 10 1 0.000149168 -0.000002793 -0.000011564 11 1 0.000015968 0.000015433 -0.000133669 12 1 0.000015984 -0.000015439 0.000133668 13 1 0.000018670 -0.000078235 -0.000017701 14 1 0.000018660 0.000078224 0.000017692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292467 RMS 0.000109681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151818 RMS 0.000064472 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= -1.18D-05 DEPred=-7.24D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3533D+00 7.2837D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01633 0.01979 Eigenvalues --- 0.02211 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09685 0.12030 Eigenvalues --- 0.12779 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28089 0.30979 0.31633 Eigenvalues --- 0.32386 0.32415 0.32884 0.33336 0.35141 Eigenvalues --- 0.35141 0.35175 0.35213 0.37303 0.53660 Eigenvalues --- 0.56030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.32570986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13284 0.02309 -0.33561 0.17968 Iteration 1 RMS(Cart)= 0.00227157 RMS(Int)= 0.00002055 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.85785 -0.00009 -0.00056 0.00030 -0.00024 2.85760 R3 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R4 2.77189 0.00014 0.00016 0.00036 0.00050 2.77238 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R8 2.85785 -0.00009 -0.00056 0.00030 -0.00024 2.85760 R9 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R10 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R11 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R12 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R14 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 A1 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A2 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A3 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.10568 0.00013 0.00086 0.00041 0.00126 2.10695 A6 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A7 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A8 2.07009 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A9 2.10568 0.00013 0.00086 0.00041 0.00126 2.10695 A10 2.10204 0.00000 -0.00041 0.00000 -0.00037 2.10167 A11 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07103 A13 1.95408 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A14 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A15 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93494 A16 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A17 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A18 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A19 1.95408 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A20 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A21 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93494 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A24 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 0.03555 -0.00003 -0.00171 -0.00006 -0.00176 0.03379 D2 -3.08613 0.00000 -0.00084 -0.00027 -0.00111 -3.08723 D3 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D4 -0.01630 0.00000 0.00065 -0.00021 0.00044 -0.01586 D5 -0.52211 -0.00001 -0.00092 -0.00101 -0.00194 -0.52405 D6 1.58860 0.00001 -0.00164 -0.00039 -0.00202 1.58657 D7 -2.67144 -0.00002 -0.00146 -0.00036 -0.00183 -2.67328 D8 2.68983 -0.00002 -0.00246 -0.00108 -0.00354 2.68628 D9 -1.48265 0.00000 -0.00318 -0.00046 -0.00363 -1.48629 D10 0.54049 -0.00003 -0.00300 -0.00043 -0.00344 0.53705 D11 0.23629 0.00007 0.00322 0.00063 0.00387 0.24016 D12 -2.92481 0.00004 0.00239 0.00085 0.00325 -2.92156 D13 -2.92481 0.00004 0.00239 0.00085 0.00325 -2.92156 D14 0.19727 0.00001 0.00156 0.00107 0.00263 0.19990 D15 0.03555 -0.00003 -0.00171 -0.00006 -0.00176 0.03379 D16 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D17 -3.08613 0.00000 -0.00084 -0.00027 -0.00111 -3.08723 D18 -0.01630 0.00000 0.00065 -0.00021 0.00044 -0.01586 D19 -0.52211 -0.00001 -0.00092 -0.00101 -0.00194 -0.52405 D20 1.58860 0.00001 -0.00164 -0.00039 -0.00203 1.58657 D21 -2.67144 -0.00002 -0.00146 -0.00036 -0.00183 -2.67328 D22 2.68983 -0.00002 -0.00246 -0.00108 -0.00355 2.68628 D23 -1.48265 0.00000 -0.00318 -0.00046 -0.00363 -1.48629 D24 0.54049 -0.00003 -0.00300 -0.00043 -0.00344 0.53705 D25 0.73151 0.00005 0.00236 0.00139 0.00377 0.73528 D26 -1.36778 0.00003 0.00272 0.00091 0.00363 -1.36415 D27 2.89049 0.00001 0.00242 0.00073 0.00315 2.89364 D28 -1.36778 0.00003 0.00272 0.00091 0.00363 -1.36415 D29 2.81612 0.00001 0.00307 0.00043 0.00349 2.81961 D30 0.79120 -0.00001 0.00277 0.00025 0.00301 0.79421 D31 2.89049 0.00001 0.00242 0.00073 0.00315 2.89364 D32 0.79120 -0.00001 0.00277 0.00025 0.00301 0.79421 D33 -1.23372 -0.00003 0.00247 0.00006 0.00254 -1.23118 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006573 0.001800 NO RMS Displacement 0.002273 0.001200 NO Predicted change in Energy=-1.737786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105594 -1.423475 -0.092505 2 6 0 -1.252147 -0.723940 -0.118336 3 6 0 -1.252155 0.723925 0.118338 4 6 0 -0.105611 1.423473 0.092505 5 6 0 1.203506 0.736316 -0.224847 6 6 0 1.203515 -0.736303 0.224844 7 1 0 -0.107764 -2.502066 -0.234348 8 1 0 -2.202842 -1.221661 -0.296300 9 1 0 -2.202856 1.221635 0.296305 10 1 0 -0.107793 2.502064 0.234348 11 1 0 1.370244 0.789386 -1.314589 12 1 0 1.370256 -0.789370 1.314586 13 1 0 2.044992 -1.267648 -0.235181 14 1 0 2.044978 1.267671 0.235177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.443437 1.467082 0.000000 4 C 2.852954 2.443437 1.343354 0.000000 5 C 2.529023 2.859008 2.479556 1.512178 0.000000 6 C 1.512178 2.479556 2.859008 2.529023 1.539750 7 H 1.087880 2.117735 3.441081 3.939124 3.493801 8 H 2.116769 1.087759 2.204776 3.397983 3.929630 9 H 3.397983 2.204776 1.087759 2.116769 3.480005 10 H 3.939124 3.441081 2.117735 1.087880 2.246827 11 H 2.927173 3.255474 2.989071 2.135446 1.103701 12 H 2.135446 2.989071 3.255474 2.927173 2.173794 13 H 2.160940 3.343710 3.868142 3.460434 2.173495 14 H 3.460434 3.868142 3.343710 2.160940 1.096374 6 7 8 9 10 6 C 0.000000 7 H 2.246827 0.000000 8 H 3.480005 2.456141 0.000000 9 H 3.929630 4.305456 2.514136 0.000000 10 H 3.493800 5.026032 4.305456 2.456140 0.000000 11 H 2.173794 3.766309 4.224710 3.943205 2.741727 12 H 1.103701 2.741727 3.943205 4.224709 3.766309 13 H 1.096373 2.481562 4.248523 4.952093 4.366426 14 H 2.173495 4.366426 4.952093 4.248523 2.481562 11 12 13 14 11 H 0.000000 12 H 3.066762 0.000000 13 H 2.419048 1.756644 0.000000 14 H 1.756644 2.419048 2.578581 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113747 1.425029 0.064250 2 6 0 -1.260295 0.726137 0.103953 3 6 0 -1.260294 -0.726139 -0.103953 4 6 0 -0.113745 -1.425029 -0.064250 5 6 0 1.195368 -0.731704 0.239407 6 6 0 1.195367 0.731706 -0.239407 7 1 0 -0.115924 2.506221 0.184669 8 1 0 -2.210993 1.227284 0.272010 9 1 0 -2.210992 -1.227287 -0.272010 10 1 0 -0.115920 -2.506222 -0.184669 11 1 0 1.362108 -0.763145 1.329988 12 1 0 1.362106 0.763146 -1.329988 13 1 0 2.036841 1.272077 0.209986 14 1 0 2.036843 -1.272074 -0.209986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548313 5.0408570 2.6736259 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574605537 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053589 -0.000003567 -0.000023868 2 6 0.000030168 -0.000092402 -0.000009949 3 6 0.000030175 0.000092403 0.000009947 4 6 -0.000053591 0.000003574 0.000023867 5 6 0.000044956 -0.000043603 -0.000053878 6 6 0.000044958 0.000043602 0.000053878 7 1 0.000000027 -0.000007516 0.000005697 8 1 -0.000004116 0.000007380 -0.000001972 9 1 -0.000004117 -0.000007381 0.000001971 10 1 0.000000025 0.000007516 -0.000005692 11 1 -0.000010389 -0.000001090 0.000034033 12 1 -0.000010388 0.000001083 -0.000034033 13 1 -0.000007060 -0.000006419 0.000005974 14 1 -0.000007061 0.000006421 -0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092403 RMS 0.000031912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071115 RMS 0.000014051 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= -1.73D-06 DEPred=-1.74D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.3533D+00 4.8557D-02 Trust test= 9.95D-01 RLast= 1.62D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01334 0.01634 0.01974 Eigenvalues --- 0.02226 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09007 0.09324 0.09588 0.12025 Eigenvalues --- 0.12300 0.15958 0.15989 0.15998 0.20509 Eigenvalues --- 0.20943 0.21999 0.28070 0.30976 0.31665 Eigenvalues --- 0.32386 0.32884 0.32981 0.33234 0.35140 Eigenvalues --- 0.35141 0.35175 0.35214 0.38156 0.53656 Eigenvalues --- 0.55715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68813380D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25387 -0.28511 0.01594 0.05102 -0.03572 Iteration 1 RMS(Cart)= 0.00078080 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.05579 0.00001 -0.00003 0.00004 0.00001 2.05581 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R9 2.05579 0.00001 -0.00003 0.00004 0.00001 2.05581 R10 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 A1 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A2 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A3 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A6 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A7 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A8 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A9 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A11 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A12 2.07103 0.00000 0.00008 0.00002 0.00011 2.07114 A13 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A16 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 D1 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D2 -3.08723 0.00000 -0.00005 0.00000 -0.00006 -3.08729 D3 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D4 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D5 -0.52405 0.00000 -0.00098 -0.00008 -0.00105 -0.52510 D6 1.58657 0.00000 -0.00102 -0.00020 -0.00122 1.58535 D7 -2.67328 -0.00001 -0.00084 -0.00023 -0.00106 -2.67434 D8 2.68628 0.00000 -0.00104 0.00007 -0.00097 2.68531 D9 -1.48629 0.00000 -0.00108 -0.00005 -0.00113 -1.48742 D10 0.53705 0.00000 -0.00090 -0.00008 -0.00098 0.53607 D11 0.24016 0.00000 0.00068 -0.00005 0.00063 0.24079 D12 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D13 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D14 0.19990 0.00000 0.00062 0.00006 0.00068 0.20058 D15 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D16 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D17 -3.08723 0.00000 -0.00005 0.00000 -0.00006 -3.08729 D18 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D19 -0.52405 0.00000 -0.00098 -0.00008 -0.00105 -0.52510 D20 1.58657 0.00000 -0.00102 -0.00020 -0.00122 1.58535 D21 -2.67328 -0.00001 -0.00084 -0.00023 -0.00106 -2.67434 D22 2.68628 0.00000 -0.00104 0.00007 -0.00097 2.68531 D23 -1.48629 0.00000 -0.00108 -0.00005 -0.00113 -1.48742 D24 0.53705 0.00000 -0.00090 -0.00008 -0.00098 0.53607 D25 0.73528 0.00001 0.00145 0.00011 0.00155 0.73683 D26 -1.36415 0.00001 0.00150 0.00019 0.00169 -1.36246 D27 2.89364 0.00000 0.00132 0.00017 0.00148 2.89513 D28 -1.36415 0.00001 0.00150 0.00019 0.00169 -1.36246 D29 2.81961 0.00000 0.00155 0.00028 0.00183 2.82143 D30 0.79421 0.00000 0.00137 0.00025 0.00162 0.79583 D31 2.89364 0.00000 0.00132 0.00017 0.00148 2.89513 D32 0.79421 0.00000 0.00137 0.00025 0.00162 0.79583 D33 -1.23118 0.00000 0.00119 0.00023 0.00142 -1.22976 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-5.173696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105458 -1.423472 -0.092831 2 6 0 -1.251994 -0.723941 -0.118694 3 6 0 -1.252002 0.723926 0.118697 4 6 0 -0.105475 1.423470 0.092832 5 6 0 1.203457 0.736144 -0.225267 6 6 0 1.203466 -0.736131 0.225265 7 1 0 -0.107486 -2.502019 -0.235068 8 1 0 -2.202691 -1.221464 -0.297212 9 1 0 -2.202704 1.221438 0.297216 10 1 0 -0.107515 2.502017 0.235068 11 1 0 1.369252 0.788504 -1.315135 12 1 0 1.369263 -0.788489 1.315132 13 1 0 2.045314 -1.267716 -0.233797 14 1 0 2.045300 1.267739 0.233793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 C 2.528782 2.858749 2.479464 1.512252 0.000000 6 C 1.512252 2.479464 2.858749 2.528782 1.539666 7 H 1.087887 2.117781 3.441189 3.939160 3.493475 8 H 2.116828 1.087760 2.204843 3.397959 3.929281 9 H 3.397959 2.204843 1.087760 2.116828 3.480005 10 H 3.939160 3.441189 2.117781 1.087887 2.246968 11 H 2.926027 3.254211 2.988480 2.135502 1.103649 12 H 2.135502 2.988480 3.254211 2.926027 2.173667 13 H 2.161007 3.343827 3.868227 3.460500 2.173534 14 H 3.460500 3.868227 3.343827 2.161007 1.096371 6 7 8 9 10 6 C 0.000000 7 H 2.246968 0.000000 8 H 3.480005 2.456331 0.000000 9 H 3.929281 4.305507 2.514183 0.000000 10 H 3.493475 5.026072 4.305507 2.456331 0.000000 11 H 2.173667 3.764949 4.223140 3.942839 2.742279 12 H 1.103649 2.742279 3.942839 4.223140 3.764949 13 H 1.096371 2.481542 4.248730 4.952123 4.366394 14 H 2.173534 4.366394 4.952123 4.248730 2.481542 11 12 13 14 11 H 0.000000 12 H 3.066792 0.000000 13 H 2.419586 1.756669 0.000000 14 H 1.756669 2.419586 2.578212 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113665 1.425044 0.064321 2 6 0 -1.260196 0.726164 0.104182 3 6 0 -1.260195 -0.726165 -0.104182 4 6 0 -0.113664 -1.425044 -0.064321 5 6 0 1.195264 -0.731481 0.239955 6 6 0 1.195264 0.731481 -0.239955 7 1 0 -0.115699 2.506221 0.184941 8 1 0 -2.210896 1.227155 0.272706 9 1 0 -2.210895 -1.227156 -0.272706 10 1 0 -0.115698 -2.506221 -0.184941 11 1 0 1.361060 -0.762014 1.330653 12 1 0 1.361060 0.762015 -1.330653 13 1 0 2.037109 1.272154 0.208373 14 1 0 2.037109 -1.272153 -0.208373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411569 2.6740003 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609590870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016876 -0.000000022 0.000000867 2 6 0.000007867 -0.000016782 -0.000001125 3 6 0.000007868 0.000016783 0.000001124 4 6 -0.000016876 0.000000024 -0.000000870 5 6 0.000018582 -0.000010471 -0.000007193 6 6 0.000018583 0.000010472 0.000007196 7 1 -0.000001312 0.000000255 0.000003144 8 1 -0.000001297 0.000002011 0.000001866 9 1 -0.000001297 -0.000002012 -0.000001865 10 1 -0.000001312 -0.000000256 -0.000003141 11 1 -0.000001359 0.000002010 0.000004257 12 1 -0.000001358 -0.000002013 -0.000004257 13 1 -0.000005607 0.000000662 0.000001016 14 1 -0.000005606 -0.000000662 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018583 RMS 0.000007606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012547 RMS 0.000003262 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= -6.61D-08 DEPred=-5.17D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.26D-03 DXMaxT set to 8.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01962 Eigenvalues --- 0.02256 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08894 0.09322 0.09417 0.12022 Eigenvalues --- 0.12103 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28063 0.30976 0.31398 Eigenvalues --- 0.32334 0.32386 0.32884 0.33383 0.35042 Eigenvalues --- 0.35141 0.35163 0.35175 0.35461 0.53655 Eigenvalues --- 0.54569 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: 1.07329 -0.08589 0.00900 -0.00367 0.00727 Iteration 1 RMS(Cart)= 0.00021472 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A3 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A7 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A8 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A11 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A16 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 D1 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D2 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D3 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D4 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D5 -0.52510 0.00000 0.00026 0.00002 0.00027 -0.52483 D6 1.58535 0.00000 0.00033 0.00002 0.00035 1.58571 D7 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D8 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68559 D9 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D10 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D11 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D12 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D13 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D14 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D15 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D16 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D17 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D18 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D19 -0.52510 0.00000 0.00026 0.00002 0.00027 -0.52483 D20 1.58535 0.00000 0.00033 0.00002 0.00035 1.58571 D21 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D22 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68559 D23 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D24 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D25 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D26 -1.36246 0.00000 -0.00044 0.00000 -0.00044 -1.36290 D27 2.89513 0.00000 -0.00040 -0.00004 -0.00044 2.89469 D28 -1.36246 0.00000 -0.00044 0.00000 -0.00044 -1.36290 D29 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D30 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D31 2.89513 0.00000 -0.00040 -0.00004 -0.00044 2.89469 D32 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D33 -1.22976 0.00000 -0.00042 -0.00005 -0.00047 -1.23024 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.838793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0964 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8079 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8079 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(4,5,14) 110.8645 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.5317 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4323 -DE/DX = 0.0 ! ! A21 A(1,6,13) 110.8645 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.5317 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.9451 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9342 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.8888 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.9059 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9171 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -30.0858 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 90.8341 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -153.2284 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 153.8572 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -85.2228 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 30.7146 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7963 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -167.3556 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.3556 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 11.4926 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.9342 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 177.9059 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) -176.8888 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -0.9171 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -30.0858 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 90.8341 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -153.2284 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 153.8572 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -85.2228 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 30.7146 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 42.2172 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -78.0633 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 165.8785 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -78.0633 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 161.6562 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) 45.5979 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 165.8785 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) 45.5979 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -70.4603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105458 -1.423472 -0.092831 2 6 0 -1.251994 -0.723941 -0.118694 3 6 0 -1.252002 0.723926 0.118697 4 6 0 -0.105475 1.423470 0.092832 5 6 0 1.203457 0.736144 -0.225267 6 6 0 1.203466 -0.736131 0.225265 7 1 0 -0.107486 -2.502019 -0.235068 8 1 0 -2.202691 -1.221464 -0.297212 9 1 0 -2.202704 1.221438 0.297216 10 1 0 -0.107515 2.502017 0.235068 11 1 0 1.369252 0.788504 -1.315135 12 1 0 1.369263 -0.788489 1.315132 13 1 0 2.045314 -1.267716 -0.233797 14 1 0 2.045300 1.267739 0.233793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 C 2.528782 2.858749 2.479464 1.512252 0.000000 6 C 1.512252 2.479464 2.858749 2.528782 1.539666 7 H 1.087887 2.117781 3.441189 3.939160 3.493475 8 H 2.116828 1.087760 2.204843 3.397959 3.929281 9 H 3.397959 2.204843 1.087760 2.116828 3.480005 10 H 3.939160 3.441189 2.117781 1.087887 2.246968 11 H 2.926027 3.254211 2.988480 2.135502 1.103649 12 H 2.135502 2.988480 3.254211 2.926027 2.173667 13 H 2.161007 3.343827 3.868227 3.460500 2.173534 14 H 3.460500 3.868227 3.343827 2.161007 1.096371 6 7 8 9 10 6 C 0.000000 7 H 2.246968 0.000000 8 H 3.480005 2.456331 0.000000 9 H 3.929281 4.305507 2.514183 0.000000 10 H 3.493475 5.026072 4.305507 2.456331 0.000000 11 H 2.173667 3.764949 4.223140 3.942839 2.742279 12 H 1.103649 2.742279 3.942839 4.223140 3.764949 13 H 1.096371 2.481542 4.248730 4.952123 4.366394 14 H 2.173534 4.366394 4.952123 4.248730 2.481542 11 12 13 14 11 H 0.000000 12 H 3.066792 0.000000 13 H 2.419586 1.756669 0.000000 14 H 1.756669 2.419586 2.578212 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113665 1.425044 0.064321 2 6 0 -1.260196 0.726164 0.104182 3 6 0 -1.260195 -0.726165 -0.104182 4 6 0 -0.113664 -1.425044 -0.064321 5 6 0 1.195264 -0.731481 0.239955 6 6 0 1.195264 0.731481 -0.239955 7 1 0 -0.115699 2.506221 0.184941 8 1 0 -2.210896 1.227155 0.272706 9 1 0 -2.210895 -1.227156 -0.272706 10 1 0 -0.115698 -2.506221 -0.184941 11 1 0 1.361060 -0.762014 1.330653 12 1 0 1.361060 0.762015 -1.330653 13 1 0 2.037109 1.272154 0.208373 14 1 0 2.037109 -1.272153 -0.208373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411569 2.6740003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.69225 0.69422 -0.11409 2 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 3 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 4 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 7 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 8 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 16 2 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 32 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 33 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 34 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 35 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 37 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 38 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 39 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 40 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 42 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 45 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 46 4 C 1S 0.02271 -0.02480 0.69239 -0.69408 -0.11409 47 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 48 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 49 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 50 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 51 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 52 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 53 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 54 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 55 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 58 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 61 5 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 77 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 78 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 79 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 80 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 81 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 82 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 83 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 84 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 85 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 86 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 87 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 88 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 89 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 90 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00109 0.00008 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 96 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 102 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 2 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 3 2PX 0.00015 -0.01119 0.10978 -0.02206 -0.16967 4 2PY 0.00014 -0.05461 0.01063 -0.02039 -0.00572 5 2PZ -0.00001 -0.00629 -0.01062 -0.00578 0.03167 6 3S 0.00799 0.11312 -0.02379 0.19779 0.04087 7 3PX -0.00095 0.00119 0.01982 0.00003 -0.04194 8 3PY -0.00296 -0.00356 0.00227 0.00034 -0.00748 9 3PZ -0.00020 -0.00043 -0.00185 -0.00085 0.00809 10 4XX 0.00065 0.00303 0.00194 0.00255 -0.00213 11 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 0.00075 -0.00968 0.00131 0.00816 14 4XZ 0.00003 -0.00183 -0.00154 -0.00233 0.00231 15 4YZ -0.00001 0.00156 0.00077 0.00205 -0.00182 16 2 C 1S 0.69476 -0.09472 0.10589 -0.07315 -0.07804 17 2S 0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX 0.00018 0.05350 0.00091 0.06342 0.00987 19 2PY -0.00030 -0.02014 0.03760 0.08558 0.09619 20 2PZ -0.00005 -0.00799 0.00638 0.00081 0.01615 21 3S -0.01718 0.11809 -0.15157 0.09249 0.11541 22 3PX -0.00370 0.00463 0.00865 -0.01138 -0.02713 23 3PY 0.00300 -0.00393 0.00713 0.02163 0.03018 24 3PZ 0.00070 -0.00060 0.00036 0.00231 0.00820 25 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 26 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 28 4XY 0.00015 0.00048 0.00095 0.00506 -0.00048 29 4XZ 0.00001 -0.00140 0.00130 -0.00131 -0.00073 30 4YZ 0.00008 0.00181 -0.00267 -0.00033 -0.00010 31 3 C 1S -0.69476 -0.09472 0.10589 0.07316 0.07804 32 2S -0.03505 0.18077 -0.20690 -0.14546 -0.15889 33 2PX -0.00018 0.05350 0.00091 -0.06342 -0.00987 34 2PY -0.00030 0.02014 -0.03760 0.08558 0.09619 35 2PZ -0.00005 0.00799 -0.00638 0.00081 0.01615 36 3S 0.01718 0.11809 -0.15157 -0.09249 -0.11541 37 3PX 0.00370 0.00463 0.00865 0.01138 0.02713 38 3PY 0.00300 0.00393 -0.00713 0.02163 0.03018 39 3PZ 0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 41 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ 0.00651 -0.01015 0.01031 0.00654 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4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00333 -0.00221 -0.00256 -0.00023 -0.00001 92 2S -0.01237 -0.00807 -0.01008 -0.00084 -0.00044 93 8 H 1S 0.00009 0.00025 0.00002 0.00001 0.00000 94 2S 0.00148 0.00365 0.00025 0.00016 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00007 -0.00012 -0.00005 0.00000 0.00000 97 10 H 1S 0.00005 -0.00001 0.00018 0.00000 0.00000 98 2S 0.00073 0.00001 0.00241 0.00001 0.00000 99 11 H 1S -0.00169 -0.00020 -0.00177 -0.00201 0.00000 100 2S -0.00623 -0.00042 -0.00496 -0.00932 -0.00018 101 12 H 1S 0.03058 0.00176 0.00007 0.06164 -0.00095 102 2S 0.00317 0.00127 0.00006 0.06229 -0.00265 103 13 H 1S 0.03186 0.03594 0.01430 0.00988 0.00210 104 2S 0.00795 0.03430 0.01458 0.01045 0.00285 105 14 H 1S -0.00231 -0.00033 -0.00251 0.00000 0.00001 106 2S -0.00715 -0.00133 -0.00987 0.00000 0.00027 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00020 0.00192 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00072 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 91 7 H 1S 0.00004 0.00000 0.00003 0.00000 0.00000 92 2S 0.00054 0.00010 0.00006 0.00000 -0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S -0.00001 0.00005 0.00000 0.00000 0.00007 100 2S -0.00045 0.00091 0.00001 -0.00002 0.00021 101 12 H 1S -0.00097 0.00747 0.00000 0.00037 0.00002 102 2S -0.00250 0.00708 0.00000 0.00012 0.00001 103 13 H 1S -0.00046 -0.00071 0.00263 0.00158 0.00071 104 2S -0.00039 -0.00171 0.00056 0.00035 0.00015 105 14 H 1S 0.00006 0.00000 0.00005 0.00000 0.00000 106 2S 0.00018 -0.00022 0.00022 0.00000 -0.00001 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15729 93 8 H 1S -0.00002 -0.00114 0.21739 94 2S -0.00103 -0.00584 0.11592 0.16574 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21739 96 2S 0.00000 -0.00016 -0.00068 -0.00373 0.11592 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00016 -0.00114 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 0.00001 0.00000 101 12 H 1S 0.00000 0.00020 0.00000 -0.00001 0.00000 102 2S 0.00021 0.00213 0.00000 -0.00017 0.00000 103 13 H 1S -0.00001 -0.00064 0.00000 0.00000 0.00000 104 2S -0.00067 -0.00284 0.00000 -0.00014 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 96 97 98 99 100 96 2S 0.16574 97 10 H 1S -0.00103 0.21637 98 2S -0.00584 0.11352 0.15729 99 11 H 1S -0.00001 0.00000 0.00020 0.21337 100 2S -0.00017 0.00021 0.00213 0.11382 0.16548 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00047 102 2S 0.00001 0.00000 0.00003 0.00047 0.00576 103 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00118 104 2S 0.00001 0.00000 -0.00014 -0.00090 -0.00487 105 14 H 1S 0.00000 -0.00001 -0.00064 -0.00046 -0.00766 106 2S -0.00014 -0.00067 -0.00284 -0.00741 -0.02222 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16548 103 13 H 1S -0.00046 -0.00766 0.21525 104 2S -0.00741 -0.02222 0.11367 0.15703 105 14 H 1S -0.00002 -0.00118 0.00000 -0.00005 0.21525 106 2S -0.00090 -0.00487 -0.00005 0.00002 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56639 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56639 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.665112 -0.032211 -0.039849 -0.028051 0.371965 2 C 0.665112 4.826546 0.435981 -0.032211 -0.027372 -0.035436 3 C -0.032211 0.435981 4.826546 0.665112 -0.035436 -0.027372 4 C -0.039849 -0.032211 0.665112 4.934232 0.371965 -0.028051 5 C -0.028051 -0.027372 -0.035436 0.371965 5.031065 0.372943 6 C 0.371965 -0.035436 -0.027372 -0.028051 0.372943 5.031065 7 H 0.361438 -0.035830 0.005068 0.000278 0.003777 -0.051529 8 H -0.050021 0.361585 -0.047882 0.005827 -0.000093 0.006482 9 H 0.005827 -0.047882 0.361585 -0.050021 0.006482 -0.000093 10 H 0.000278 0.005068 -0.035830 0.361438 -0.051529 0.003777 11 H 0.001472 0.003809 -0.007369 -0.041263 0.359874 -0.036899 12 H -0.041263 -0.007369 0.003809 0.001472 -0.036899 0.359874 13 H -0.029602 0.003142 0.000777 0.003799 -0.032908 0.364904 14 H 0.003799 0.000777 0.003142 -0.029602 0.364904 -0.032908 7 8 9 10 11 12 1 C 0.361438 -0.050021 0.005827 0.000278 0.001472 -0.041263 2 C -0.035830 0.361585 -0.047882 0.005068 0.003809 -0.007369 3 C 0.005068 -0.047882 0.361585 -0.035830 -0.007369 0.003809 4 C 0.000278 0.005827 -0.050021 0.361438 -0.041263 0.001472 5 C 0.003777 -0.000093 0.006482 -0.051529 0.359874 -0.036899 6 C -0.051529 0.006482 -0.000093 0.003777 -0.036899 0.359874 7 H 0.600691 -0.008026 -0.000167 0.000013 0.000035 0.002543 8 H -0.008026 0.614979 -0.005102 -0.000167 0.000007 -0.000178 9 H -0.000167 -0.005102 0.614979 -0.008026 -0.000178 0.000007 10 H 0.000013 -0.000167 -0.008026 0.600691 0.002543 0.000035 11 H 0.000035 0.000007 -0.000178 0.002543 0.606490 0.006698 12 H 0.002543 -0.000178 0.000007 0.000035 0.006698 0.606490 13 H -0.004162 -0.000148 0.000009 -0.000140 -0.006978 -0.037742 14 H -0.000140 0.000009 -0.000148 -0.004162 -0.037742 -0.006978 13 14 1 C -0.029602 0.003799 2 C 0.003142 0.000777 3 C 0.000777 0.003142 4 C 0.003799 -0.029602 5 C -0.032908 0.364904 6 C 0.364904 -0.032908 7 H -0.004162 -0.000140 8 H -0.000148 0.000009 9 H 0.000009 -0.000148 10 H -0.000140 -0.004162 11 H -0.006978 -0.037742 12 H -0.037742 -0.006978 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 C -0.298724 6 C -0.298724 7 H 0.126011 8 H 0.122730 9 H 0.122730 10 H 0.126011 11 H 0.149503 12 H 0.149503 13 H 0.139524 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 5 C -0.009696 6 C -0.009696 Electronic spatial extent (au): = 508.2420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8887 YYYY= -295.4448 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609590870D+02 E-N=-9.769113611239D+02 KE= 2.310703021741D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570672 10 O -0.612572 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264768 25 V 0.097600 0.948795 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208530 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467274 36 V 0.342131 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628603 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225642 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561528 48 V 0.648331 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850221 2.671705 55 V 0.851674 2.756099 56 V 0.865269 2.638505 57 V 0.876678 2.647931 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232261 65 V 1.086374 2.133936 66 V 1.166672 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410980 2.481270 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578980 2.734064 74 V 1.598499 2.740596 75 V 1.703700 2.741708 76 V 1.727591 3.076561 77 V 1.852888 3.098459 78 V 1.861000 3.120665 79 V 1.902087 3.181702 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402460 83 V 2.036411 3.319205 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174899 4.902443 101 V 4.099212 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602416 10.324146 Total kinetic energy from orbitals= 2.310703021741D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H8|NA2615|13-Dec -2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1054582 356,-1.4234716893,-0.0928314213|C,-1.2519937249,-0.7239413852,-0.11869 44002|C,-1.252001879,0.7239261337,0.1186968929|C,-0.1054745536,1.42346 97335,0.0928315867|C,1.2034572477,0.7361438518,-0.2252672124|C,1.20346 62129,-0.7361306212,0.2252648181|H,-0.1074863171,-2.5020185068,-0.2350 68269|H,-2.2026906848,-1.2214642987,-0.2972119637|H,-2.2027042478,1.22 14380445,0.2972163127|H,-0.1075148752,2.5020165428,0.2350683271|H,1.36 9251814,0.7885041694,-1.315134945|H,1.3692634541,-0.7884889425,1.31513 2239|H,2.0453140233,-1.2677163705,-0.2337970165|H,2.0452997659,1.26773 93385,0.2337930517||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119 |RMSD=2.627e-009|RMSF=7.606e-006|Dipole=0.1485151,0.0000009,-0.0000002 |Quadrupole=1.1522402,0.8934599,-2.0457001,0.0000018,-0.0000052,0.3574 049|PG=C01 [X(C6H8)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 5 minutes 55.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 20:48:37 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_cyclohexadiene_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1054582356,-1.4234716893,-0.0928314213 C,0,-1.2519937249,-0.7239413852,-0.1186944002 C,0,-1.252001879,0.7239261337,0.1186968929 C,0,-0.1054745536,1.4234697335,0.0928315867 C,0,1.2034572477,0.7361438518,-0.2252672124 C,0,1.2034662129,-0.7361306212,0.2252648181 H,0,-0.1074863171,-2.5020185068,-0.235068269 H,0,-2.2026906848,-1.2214642987,-0.2972119637 H,0,-2.2027042478,1.2214380445,0.2972163127 H,0,-0.1075148752,2.5020165428,0.2350683271 H,0,1.369251814,0.7885041694,-1.315134945 H,0,1.3692634541,-0.7884889425,1.315132239 H,0,2.0453140233,-1.2677163705,-0.2337970165 H,0,2.0452997659,1.2677393385,0.2337930517 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8079 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7151 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.5487 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 110.8645 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.5317 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 105.9697 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.9342 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -176.8888 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.9059 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.9171 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -30.0858 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 90.8341 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -153.2284 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 153.8572 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -85.2228 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,13) 30.7146 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 13.7963 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -167.3556 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -167.3556 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 11.4926 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.9342 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 177.9059 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) -176.8888 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) -0.9171 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -30.0858 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 90.8341 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -153.2284 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 153.8572 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -85.2228 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 30.7146 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 42.2172 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -78.0633 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 165.8785 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -78.0633 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 161.6562 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,13) 45.5979 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,1) 165.8785 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,12) 45.5979 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -70.4603 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105458 -1.423472 -0.092831 2 6 0 -1.251994 -0.723941 -0.118694 3 6 0 -1.252002 0.723926 0.118697 4 6 0 -0.105475 1.423470 0.092832 5 6 0 1.203457 0.736144 -0.225267 6 6 0 1.203466 -0.736131 0.225265 7 1 0 -0.107486 -2.502019 -0.235068 8 1 0 -2.202691 -1.221464 -0.297212 9 1 0 -2.202704 1.221438 0.297216 10 1 0 -0.107515 2.502017 0.235068 11 1 0 1.369252 0.788504 -1.315135 12 1 0 1.369263 -0.788489 1.315132 13 1 0 2.045314 -1.267716 -0.233797 14 1 0 2.045300 1.267739 0.233793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 C 2.528782 2.858749 2.479464 1.512252 0.000000 6 C 1.512252 2.479464 2.858749 2.528782 1.539666 7 H 1.087887 2.117781 3.441189 3.939160 3.493475 8 H 2.116828 1.087760 2.204843 3.397959 3.929281 9 H 3.397959 2.204843 1.087760 2.116828 3.480005 10 H 3.939160 3.441189 2.117781 1.087887 2.246968 11 H 2.926027 3.254211 2.988480 2.135502 1.103649 12 H 2.135502 2.988480 3.254211 2.926027 2.173667 13 H 2.161007 3.343827 3.868227 3.460500 2.173534 14 H 3.460500 3.868227 3.343827 2.161007 1.096371 6 7 8 9 10 6 C 0.000000 7 H 2.246968 0.000000 8 H 3.480005 2.456331 0.000000 9 H 3.929281 4.305507 2.514183 0.000000 10 H 3.493475 5.026072 4.305507 2.456331 0.000000 11 H 2.173667 3.764949 4.223140 3.942839 2.742279 12 H 1.103649 2.742279 3.942839 4.223140 3.764949 13 H 1.096371 2.481542 4.248730 4.952123 4.366394 14 H 2.173534 4.366394 4.952123 4.248730 2.481542 11 12 13 14 11 H 0.000000 12 H 3.066792 0.000000 13 H 2.419586 1.756669 0.000000 14 H 1.756669 2.419586 2.578212 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113665 1.425044 0.064321 2 6 0 -1.260196 0.726164 0.104182 3 6 0 -1.260195 -0.726165 -0.104182 4 6 0 -0.113664 -1.425044 -0.064321 5 6 0 1.195264 -0.731481 0.239955 6 6 0 1.195264 0.731481 -0.239955 7 1 0 -0.115699 2.506221 0.184941 8 1 0 -2.210896 1.227155 0.272706 9 1 0 -2.210895 -1.227156 -0.272706 10 1 0 -0.115698 -2.506221 -0.184941 11 1 0 1.361060 -0.762014 1.330653 12 1 0 1.361060 0.762015 -1.330653 13 1 0 2.037109 1.272154 0.208373 14 1 0 2.037109 -1.272153 -0.208373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411569 2.6740003 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214794907398 2.692942180244 0.121548428539 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.214794907398 2.692942180244 0.121548428539 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.214794907398 2.692942180244 0.121548428539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214794907398 2.692942180244 0.121548428539 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381424928289 1.372251504002 0.196874616179 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 -2.381424928289 1.372251504002 0.196874616179 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 -2.381424928289 1.372251504002 0.196874616179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381424928289 1.372251504002 0.196874616179 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.381424206775 -1.372252726544 -0.196874661536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.381424206775 -1.372252726544 -0.196874661536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.381424206775 -1.372252726544 -0.196874661536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.381424206775 -1.372252726544 -0.196874661536 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214793502205 -2.692942277954 -0.121548373780 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.214793502205 -2.692942277954 -0.121548373780 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.214793502205 -2.692942277954 -0.121548373780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214793502205 -2.692942277954 -0.121548373780 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.258721854296 -1.382297840313 0.453450069185 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 2.258721854296 -1.382297840313 0.453450069185 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 2.258721854296 -1.382297840313 0.453450069185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.258721854296 -1.382297840313 0.453450069185 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.258721103603 1.382299009054 -0.453450083576 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.258721103603 1.382299009054 -0.453450083576 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.258721103603 1.382299009054 -0.453450083576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.258721103603 1.382299009054 -0.453450083576 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.218639506576 4.736072024653 0.349487394693 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 -0.218639506576 4.736072024653 0.349487394693 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.177987180018 2.318986754322 0.515339594228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.177987180018 2.318986754322 0.515339594228 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.177985955557 -2.318988948374 -0.515339582888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.177985955557 -2.318988948374 -0.515339582888 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.218637070786 -4.736072149220 -0.349487129116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.218637070786 -4.736072149220 -0.349487129116 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.572030810245 -1.439998697960 2.514569166306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.572030810245 -1.439998697960 2.514569166306 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.572029851731 1.439999889075 -2.514569210181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.572029851731 1.439999889075 -2.514569210181 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.849577681841 2.404022788496 0.393768349682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.849577681841 2.404022788496 0.393768349682 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849578889721 -2.404020751922 -0.393768552788 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.849578889721 -2.404020751922 -0.393768552788 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609590871 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_min_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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 22 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02271 0.02480 0.69224 0.69423 -0.11409 2 2S 0.00084 0.00113 0.03443 0.03454 -0.00615 3 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 4 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 5 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 6 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 7 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 8 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 9 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 10 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 13 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 16 2 C 1S 0.00112 0.00184 0.11373 0.10152 0.69262 17 2S -0.00011 0.00020 0.00516 0.00470 0.03442 18 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 19 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 20 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 21 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 22 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 23 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 24 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 25 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 27 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 28 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 29 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 30 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 31 3 C 1S 0.00112 -0.00184 0.11375 -0.10149 0.69262 32 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 33 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 34 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 35 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 36 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 37 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 38 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 39 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 40 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 41 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 42 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 43 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 44 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 45 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 46 4 C 1S 0.02271 -0.02480 0.69240 -0.69407 -0.11409 47 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 48 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 49 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 50 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 51 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 52 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 53 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 54 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 55 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 58 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 61 5 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 62 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 63 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 64 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 65 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 66 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 67 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 68 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 69 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 70 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 71 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 72 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 73 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 74 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 75 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 76 6 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 77 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 78 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 79 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 80 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 81 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 82 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 83 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 84 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 85 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 86 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 87 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 88 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 89 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 90 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00109 0.00008 93 8 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 94 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 95 9 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 96 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 99 11 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 100 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 101 12 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 102 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 103 13 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 104 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 2 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 3 2PX 0.00015 -0.01119 0.10978 -0.02206 -0.16967 4 2PY 0.00014 -0.05461 0.01063 -0.02039 -0.00572 5 2PZ -0.00001 -0.00629 -0.01062 -0.00578 0.03167 6 3S 0.00799 0.11312 -0.02379 0.19779 0.04087 7 3PX -0.00095 0.00119 0.01982 0.00003 -0.04194 8 3PY -0.00296 -0.00356 0.00227 0.00034 -0.00748 9 3PZ -0.00020 -0.00043 -0.00185 -0.00085 0.00809 10 4XX 0.00065 0.00303 0.00194 0.00255 -0.00213 11 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 12 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 13 4XY -0.00005 0.00075 -0.00968 0.00131 0.00816 14 4XZ 0.00003 -0.00183 -0.00154 -0.00233 0.00231 15 4YZ -0.00001 0.00156 0.00077 0.00205 -0.00182 16 2 C 1S 0.69476 -0.09472 0.10589 -0.07315 -0.07804 17 2S 0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX 0.00018 0.05350 0.00091 0.06342 0.00987 19 2PY -0.00030 -0.02014 0.03760 0.08558 0.09619 20 2PZ -0.00005 -0.00799 0.00638 0.00081 0.01615 21 3S -0.01718 0.11809 -0.15157 0.09249 0.11541 22 3PX -0.00370 0.00463 0.00865 -0.01138 -0.02713 23 3PY 0.00300 -0.00393 0.00713 0.02163 0.03018 24 3PZ 0.00070 -0.00060 0.00036 0.00231 0.00820 25 4XX -0.00623 0.00269 0.00132 0.00646 0.00334 26 4YY -0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ -0.00651 -0.01015 0.01031 -0.00654 -0.00636 28 4XY 0.00015 0.00048 0.00095 0.00506 -0.00048 29 4XZ 0.00001 -0.00140 0.00130 -0.00131 -0.00073 30 4YZ 0.00008 0.00181 -0.00267 -0.00033 -0.00010 31 3 C 1S -0.69476 -0.09472 0.10589 0.07316 0.07804 32 2S -0.03505 0.18077 -0.20690 -0.14546 -0.15889 33 2PX -0.00018 0.05350 0.00091 -0.06342 -0.00987 34 2PY -0.00030 0.02014 -0.03760 0.08558 0.09619 35 2PZ -0.00005 0.00799 -0.00638 0.00081 0.01615 36 3S 0.01718 0.11809 -0.15157 -0.09249 -0.11541 37 3PX 0.00370 0.00463 0.00865 0.01138 0.02713 38 3PY 0.00300 0.00393 -0.00713 0.02163 0.03018 39 3PZ 0.00070 0.00060 -0.00036 0.00231 0.00820 40 4XX 0.00623 0.00269 0.00132 -0.00646 -0.00334 41 4YY 0.00607 0.00294 -0.00518 0.00708 0.00683 42 4ZZ 0.00651 -0.01015 0.01031 0.00654 0.00636 43 4XY 0.00015 -0.00048 -0.00095 0.00506 -0.00048 44 4XZ 0.00001 0.00140 -0.00130 -0.00131 -0.00073 45 4YZ -0.00008 0.00181 -0.00267 0.00033 0.00010 46 4 C 1S 0.10186 -0.09271 0.01519 0.12679 0.01449 47 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 48 2PX -0.00015 -0.01119 0.10978 0.02206 0.16967 49 2PY 0.00014 0.05461 -0.01063 -0.02039 -0.00572 50 2PZ -0.00001 0.00629 0.01062 -0.00578 0.03167 51 3S -0.00799 0.11312 -0.02379 -0.19779 -0.04087 52 3PX 0.00095 0.00119 0.01982 -0.00003 0.04194 53 3PY -0.00296 0.00356 -0.00227 0.00034 -0.00748 54 3PZ -0.00020 0.00043 0.00185 -0.00085 0.00809 55 4XX -0.00065 0.00303 0.00194 -0.00255 0.00213 56 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 57 4ZZ -0.00087 -0.00972 0.00191 0.01192 0.00209 58 4XY -0.00005 -0.00075 0.00968 0.00131 0.00816 59 4XZ 0.00003 0.00183 0.00154 -0.00233 0.00231 60 4YZ 0.00001 0.00156 0.00077 -0.00205 0.00182 61 5 C 1S -0.00186 -0.08894 -0.11096 0.06272 -0.10245 62 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 63 2PX -0.00004 -0.03693 0.02490 0.04252 0.01910 64 2PY 0.00000 0.01987 0.04045 0.06396 -0.09801 65 2PZ 0.00001 -0.01382 -0.01052 0.00032 0.04015 66 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 67 3PX -0.00096 -0.00843 0.01144 0.00690 0.00975 68 3PY 0.00038 0.00474 0.00567 0.01380 -0.03514 69 3PZ -0.00051 0.00131 -0.00140 -0.00217 0.01682 70 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 71 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 72 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 73 4XY 0.00000 0.00029 -0.00218 -0.00385 -0.00312 74 4XZ 0.00002 0.00126 -0.00145 -0.00135 -0.00163 75 4YZ -0.00004 -0.00109 -0.00195 -0.00305 0.00532 76 6 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 77 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 78 2PX 0.00004 -0.03693 0.02490 -0.04252 -0.01910 79 2PY 0.00000 -0.01987 -0.04045 0.06396 -0.09801 80 2PZ 0.00001 0.01382 0.01052 0.00032 0.04015 81 3S -0.00313 0.13095 0.18364 0.10490 -0.20506 82 3PX 0.00096 -0.00843 0.01144 -0.00690 -0.00975 83 3PY 0.00038 -0.00474 -0.00567 0.01380 -0.03514 84 3PZ -0.00051 -0.00131 0.00140 -0.00217 0.01682 85 4XX 0.00009 0.00171 -0.00510 0.00599 -0.00011 86 4YY 0.00005 0.00109 0.00325 -0.00634 0.01019 87 4ZZ 0.00003 -0.00287 0.00019 -0.00083 -0.00339 88 4XY 0.00000 -0.00029 0.00218 -0.00385 -0.00312 89 4XZ 0.00002 -0.00126 0.00145 -0.00135 -0.00163 90 4YZ 0.00004 -0.00109 -0.00195 0.00305 -0.00532 91 7 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 92 2S 0.00021 0.00377 -0.00150 0.01736 0.00454 93 8 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 94 2S 0.00046 0.00411 -0.01426 0.00204 0.02253 95 9 H 1S 0.00029 0.03726 -0.06327 -0.04174 -0.07658 96 2S -0.00046 0.00411 -0.01426 -0.00204 -0.02253 97 10 H 1S -0.00006 0.03672 -0.00650 -0.07585 -0.00979 98 2S -0.00021 0.00377 -0.00150 -0.01736 -0.00454 99 11 H 1S -0.00009 0.04333 0.06717 -0.03748 0.09614 100 2S 0.00010 0.00153 0.01503 -0.00566 0.03500 101 12 H 1S 0.00009 0.04333 0.06717 0.03748 -0.09614 102 2S -0.00010 0.00153 0.01503 0.00566 -0.03500 103 13 H 1S 0.00007 0.04002 0.07234 0.03993 -0.09785 104 2S 0.00016 0.00579 0.01531 0.00892 -0.03809 105 14 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 106 2S -0.00016 0.00579 0.01531 -0.00892 0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S -0.10330 -0.00586 -0.05685 0.03452 -0.00301 2 2S 0.21140 0.01185 0.11852 -0.07091 0.00600 3 2PX -0.00130 -0.00201 0.08362 0.03745 0.27039 4 2PY 0.07478 0.20786 0.10826 -0.03172 0.04617 5 2PZ 0.00629 0.02125 0.04345 0.07500 -0.05639 6 3S 0.17231 0.02909 0.11521 -0.10357 0.02991 7 3PX 0.00831 -0.00589 0.03555 0.01074 0.08444 8 3PY 0.04484 0.06814 0.04814 -0.00745 0.00276 9 3PZ 0.00378 0.00619 0.01987 0.03947 -0.02422 10 4XX -0.00763 0.00299 -0.01061 0.00990 -0.00255 11 4YY 0.00451 0.00144 0.00979 -0.00515 0.00417 12 4ZZ -0.00833 0.00009 -0.00560 0.00069 0.00051 13 4XY -0.00053 -0.00132 -0.00227 -0.00107 -0.00536 14 4XZ -0.00060 -0.00044 0.00314 0.00206 -0.00206 15 4YZ 0.00167 0.00065 -0.00039 -0.00511 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-0.02477 -0.00566 0.06885 32 2S -0.17456 -0.14720 0.12654 -0.13323 -0.12439 33 2PX 0.12399 -0.37527 0.23975 -0.30254 -0.09641 34 2PY -0.13870 0.31755 -0.01363 0.35998 -0.04083 35 2PZ 0.01317 0.00275 0.03286 0.01329 -0.02556 36 3S 2.09031 -0.94232 1.05510 0.01379 -2.08179 37 3PX 1.34353 -0.45166 0.44032 -0.82546 -0.83756 38 3PY 0.04520 0.18408 -0.47834 1.51782 -0.76031 39 3PZ 0.14127 -0.05021 0.03188 0.18301 -0.17172 40 4XX 0.43870 -0.12545 0.52426 -0.62322 0.35854 41 4YY -0.17996 -0.18101 -0.26213 0.51648 -0.48602 42 4ZZ -0.31662 0.24978 -0.17406 0.05167 0.32931 43 4XY -0.20399 0.44653 -0.15823 0.51974 0.64362 44 4XZ 0.11672 -0.06723 0.11406 0.02468 0.09505 45 4YZ -0.03522 0.15388 -0.02042 0.11120 -0.10127 46 4 C 1S 0.05540 -0.04867 -0.01040 -0.00075 -0.04235 47 2S 0.03658 0.17423 -0.02885 0.20469 0.07118 48 2PX 0.14508 -0.26493 0.33604 -0.40732 -0.19730 49 2PY -0.19885 0.19958 -0.07904 0.19572 0.08635 50 2PZ -0.01228 0.01304 0.02647 -0.02101 -0.00513 51 3S -2.46999 1.09083 -0.24734 0.62009 1.60217 52 3PX 0.07867 -0.46491 1.06728 -1.32640 0.20357 53 3PY -0.93127 0.43687 -0.04527 -0.01371 0.79285 54 3PZ -0.17283 0.04091 0.09425 -0.26720 0.12217 55 4XX -0.20733 0.69292 0.20753 0.12670 0.60749 56 4YY -0.20387 -0.40999 -0.35478 0.05608 -0.49057 57 4ZZ 0.36963 -0.37156 0.02402 -0.08759 -0.19476 58 4XY 0.02914 -0.36438 0.71637 -0.67277 0.03182 59 4XZ -0.01007 -0.02198 0.13996 -0.04594 0.16765 60 4YZ -0.12062 -0.02325 -0.00454 -0.10218 -0.02277 61 5 C 1S 0.02142 0.01296 0.04021 -0.00247 0.04093 62 2S -0.13741 -0.05118 -0.06130 0.00528 0.03379 63 2PX -0.10114 0.07693 0.18149 -0.12325 0.11875 64 2PY -0.24723 0.08380 0.09268 -0.14703 0.06040 65 2PZ 0.05278 0.02015 0.04129 0.00252 0.03274 66 3S 0.26339 -0.13123 -0.78769 0.30383 -1.33060 67 3PX -0.54945 0.08244 0.40511 -0.48231 0.35062 68 3PY -0.71772 -0.08264 0.28725 -0.69067 0.00569 69 3PZ 0.03618 -0.11133 0.15988 0.06733 0.17216 70 4XX 0.56401 0.12125 -0.18337 0.33502 0.04200 71 4YY -0.60425 -0.17987 0.07472 -0.32339 -0.06792 72 4ZZ 0.13352 0.13025 0.18106 -0.00177 0.12511 73 4XY 0.09433 -0.18076 -0.34377 0.14869 -0.35469 74 4XZ 0.10000 -0.11252 -0.20294 0.08920 -0.04021 75 4YZ 0.35711 -0.17955 -0.05322 0.18034 -0.00546 76 6 C 1S -0.02142 0.01296 0.04021 0.00247 -0.04093 77 2S 0.13741 -0.05118 -0.06130 -0.00528 -0.03379 78 2PX 0.10114 0.07693 0.18149 0.12325 -0.11875 79 2PY -0.24723 -0.08380 -0.09268 -0.14703 0.06040 80 2PZ 0.05278 -0.02015 -0.04129 0.00252 0.03274 81 3S -0.26339 -0.13123 -0.78769 -0.30383 1.33060 82 3PX 0.54945 0.08244 0.40511 0.48231 -0.35062 83 3PY -0.71772 0.08264 -0.28725 -0.69067 0.00569 84 3PZ 0.03618 0.11133 -0.15988 0.06733 0.17216 85 4XX -0.56401 0.12125 -0.18337 -0.33502 -0.04200 86 4YY 0.60425 -0.17987 0.07472 0.32339 0.06792 87 4ZZ -0.13352 0.13025 0.18106 0.00177 -0.12511 88 4XY 0.09433 0.18076 0.34377 0.14869 -0.35469 89 4XZ 0.10000 0.11252 0.20294 0.08920 -0.04021 90 4YZ -0.35711 -0.17955 -0.05322 -0.18034 0.00546 91 7 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 92 2S 0.24600 -0.02001 -0.08335 0.02742 -0.03529 93 8 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 94 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 95 9 H 1S -0.07208 -0.08629 -0.15646 -0.02818 -0.29325 96 2S 0.27401 -0.03584 0.10992 0.01451 -0.08908 97 10 H 1S 0.14757 0.19990 0.17535 -0.03479 0.22476 98 2S -0.24600 -0.02001 -0.08335 -0.02742 0.03529 99 11 H 1S -0.06626 -0.01483 -0.01268 -0.03113 0.01736 100 2S 0.02651 0.05399 -0.02064 -0.00313 0.02254 101 12 H 1S 0.06626 -0.01483 -0.01268 0.03113 -0.01736 102 2S -0.02651 0.05399 -0.02064 0.00313 -0.02254 103 13 H 1S 0.10333 -0.08783 -0.07748 0.01833 0.04307 104 2S 0.03958 0.02027 -0.02455 -0.00970 -0.14329 105 14 H 1S -0.10333 -0.08783 -0.07748 -0.01833 -0.04307 106 2S -0.03958 0.02027 -0.02455 0.00970 0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.15423 -0.29764 -0.15022 -0.26763 0.04993 2 2S 1.08276 1.85280 0.85751 1.52954 -0.18194 3 2PX -0.09429 -0.00880 0.16063 0.03694 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3PZ 0.00461 -0.00351 0.04075 0.03647 -0.05839 25 4XX -1.12497 -0.42554 0.75035 0.44641 -1.00282 26 4YY -0.99224 -0.60424 0.59778 0.35784 -1.16254 27 4ZZ -1.08017 -0.55318 0.67230 0.29697 -0.90421 28 4XY 0.00402 0.05636 0.08099 0.12157 -0.10933 29 4XZ 0.00990 0.00127 -0.00351 -0.01644 -0.01258 30 4YZ 0.02032 -0.02239 -0.02345 -0.01155 -0.02996 31 3 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 32 2S 1.84344 -0.90976 -0.92897 -0.44108 -1.43541 33 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 34 2PY 0.04557 0.14528 -0.06797 -0.10166 0.06251 35 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 36 3S 0.62374 -0.40993 -0.88282 -0.77979 -1.70170 37 3PX -0.03368 -0.00592 -0.25715 -0.25135 -0.31456 38 3PY -0.02298 -0.16194 0.04601 0.03369 -0.16259 39 3PZ -0.00461 -0.00351 -0.04075 -0.03647 -0.05839 40 4XX -1.12497 0.42554 0.75035 0.44641 1.00282 41 4YY -0.99224 0.60424 0.59778 0.35785 1.16254 42 4ZZ -1.08017 0.55318 0.67230 0.29697 0.90421 43 4XY -0.00402 0.05636 -0.08099 -0.12157 -0.10933 44 4XZ -0.00990 0.00127 0.00351 0.01644 -0.01258 45 4YZ 0.02032 0.02239 -0.02345 -0.01155 0.02996 46 4 C 1S -0.15423 0.29764 -0.15022 -0.26763 -0.04993 47 2S 1.08276 -1.85280 0.85751 1.52954 0.18194 48 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 49 2PY 0.06784 0.04938 -0.06607 -0.14314 -0.07328 50 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 51 3S 0.22230 -0.87025 0.68219 1.81964 0.47888 52 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 53 3PY -0.02901 -0.03267 0.14487 0.44801 0.17134 54 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 56 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19082 57 4ZZ -0.59618 1.15499 -0.55077 -1.00191 -0.15761 58 4XY -0.04328 -0.03134 0.15124 0.00858 0.14817 59 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 60 4YZ 0.00280 0.00713 0.03446 -0.01930 -0.00297 61 5 C 1S -0.09182 0.10198 -0.27309 0.21538 -0.24994 62 2S 0.56275 -0.45019 1.48976 -1.14852 1.36345 63 2PX -0.04827 0.04791 0.01424 -0.08877 0.02109 64 2PY 0.00805 0.06553 0.01956 -0.02438 -0.06179 65 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 66 3S 0.30116 -0.59238 1.05837 -1.36809 1.65952 67 3PX 0.09426 -0.02885 0.00747 0.27254 0.00209 68 3PY -0.08626 -0.16052 -0.09274 0.05034 0.12195 69 3PZ -0.07184 -0.04362 0.03896 -0.06535 -0.01082 70 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91209 71 4YY -0.31004 0.37257 -0.91112 0.77930 -1.07318 72 4ZZ -0.35848 0.38354 -1.05724 0.78602 -0.94061 73 4XY 0.04584 -0.07324 0.03003 0.10513 -0.00160 74 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 75 4YZ -0.00736 -0.03446 -0.03374 0.07517 0.06835 76 6 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 77 2S 0.56275 0.45019 1.48976 -1.14852 -1.36345 78 2PX -0.04827 -0.04791 0.01424 -0.08877 -0.02109 79 2PY -0.00805 0.06553 -0.01956 0.02438 -0.06179 80 2PZ 0.00275 0.02216 0.01154 0.00910 0.02084 81 3S 0.30116 0.59238 1.05837 -1.36809 -1.65952 82 3PX 0.09426 0.02885 0.00747 0.27254 -0.00209 83 3PY 0.08626 -0.16052 0.09274 -0.05034 0.12195 84 3PZ 0.07184 -0.04362 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-0.07187 55 4XX 0.91519 56 4YY 0.65584 57 4ZZ 0.57211 58 4XY -0.01871 59 4XZ 0.06603 60 4YZ -0.00214 61 5 C 1S -0.24732 62 2S 1.28129 63 2PX 0.05883 64 2PY -0.01889 65 2PZ 0.04634 66 3S 2.45931 67 3PX -0.23203 68 3PY 0.19084 69 3PZ -0.16297 70 4XX -0.99266 71 4YY -1.08152 72 4ZZ -0.87873 73 4XY -0.08129 74 4XZ -0.01537 75 4YZ 0.03348 76 6 C 1S 0.24732 77 2S -1.28129 78 2PX -0.05883 79 2PY -0.01889 80 2PZ 0.04634 81 3S -2.45931 82 3PX 0.23203 83 3PY 0.19084 84 3PZ -0.16296 85 4XX 0.99266 86 4YY 1.08152 87 4ZZ 0.87873 88 4XY -0.08129 89 4XZ -0.01537 90 4YZ -0.03348 91 7 H 1S 0.03558 92 2S -0.08995 93 8 H 1S -0.06611 94 2S 0.04924 95 9 H 1S 0.06611 96 2S -0.04924 97 10 H 1S -0.03558 98 2S 0.08995 99 11 H 1S -0.03138 100 2S -0.22426 101 12 H 1S 0.03138 102 2S 0.22426 103 13 H 1S 0.00601 104 2S 0.30359 105 14 H 1S -0.00601 106 2S -0.30359 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05313 2 2S -0.06409 0.32777 3 2PX 0.00430 -0.00281 0.41172 4 2PY -0.00009 -0.00464 0.01376 0.41497 5 2PZ -0.00048 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14 H 1S 0.00000 -0.00001 -0.00064 -0.00046 -0.00766 106 2S -0.00014 -0.00067 -0.00284 -0.00741 -0.02222 101 102 103 104 105 101 12 H 1S 0.21337 102 2S 0.11382 0.16548 103 13 H 1S -0.00046 -0.00766 0.21525 104 2S -0.00741 -0.02222 0.11367 0.15703 105 14 H 1S -0.00002 -0.00118 0.00000 -0.00005 0.21525 106 2S -0.00090 -0.00487 -0.00005 0.00002 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74277 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53291 7 3PX 0.18346 8 3PY 0.23508 9 3PZ 0.41582 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99184 32 2S 0.70864 33 2PX 0.75978 34 2PY 0.73306 35 2PZ 0.57774 36 3S 0.50231 37 3PX 0.20188 38 3PY 0.20061 39 3PZ 0.43060 40 4XX 0.01005 41 4YY 0.00173 42 4ZZ -0.02346 43 4XY 0.01195 44 4XZ 0.00384 45 4YZ 0.00534 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99208 62 2S 0.68029 63 2PX 0.70624 64 2PY 0.69363 65 2PZ 0.71189 66 3S 0.59795 67 3PX 0.30105 68 3PY 0.25606 69 3PZ 0.33246 70 4XX 0.00163 71 4YY -0.00285 72 4ZZ 0.00724 73 4XY 0.01051 74 4XZ 0.00561 75 4YZ 0.00492 76 6 C 1S 1.99208 77 2S 0.68029 78 2PX 0.70624 79 2PY 0.69363 80 2PZ 0.71189 81 3S 0.59795 82 3PX 0.30105 83 3PY 0.25606 84 3PZ 0.33246 85 4XX 0.00163 86 4YY -0.00285 87 4ZZ 0.00724 88 4XY 0.01051 89 4XZ 0.00561 90 4YZ 0.00492 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.53343 94 2S 0.34384 95 9 H 1S 0.53343 96 2S 0.34384 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.52574 100 2S 0.32476 101 12 H 1S 0.52574 102 2S 0.32476 103 13 H 1S 0.53050 104 2S 0.32998 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.665112 -0.032211 -0.039849 -0.028051 0.371965 2 C 0.665112 4.826546 0.435981 -0.032211 -0.027372 -0.035436 3 C -0.032211 0.435981 4.826546 0.665112 -0.035436 -0.027372 4 C -0.039849 -0.032211 0.665112 4.934232 0.371965 -0.028051 5 C -0.028051 -0.027372 -0.035436 0.371965 5.031065 0.372943 6 C 0.371965 -0.035436 -0.027372 -0.028051 0.372943 5.031065 7 H 0.361438 -0.035830 0.005068 0.000278 0.003777 -0.051529 8 H -0.050021 0.361585 -0.047882 0.005827 -0.000093 0.006482 9 H 0.005827 -0.047882 0.361585 -0.050021 0.006482 -0.000093 10 H 0.000278 0.005068 -0.035830 0.361438 -0.051529 0.003777 11 H 0.001472 0.003809 -0.007369 -0.041263 0.359874 -0.036899 12 H -0.041263 -0.007369 0.003809 0.001472 -0.036899 0.359874 13 H -0.029602 0.003142 0.000777 0.003799 -0.032908 0.364904 14 H 0.003799 0.000777 0.003142 -0.029602 0.364904 -0.032908 7 8 9 10 11 12 1 C 0.361438 -0.050021 0.005827 0.000278 0.001472 -0.041263 2 C -0.035830 0.361585 -0.047882 0.005068 0.003809 -0.007369 3 C 0.005068 -0.047882 0.361585 -0.035830 -0.007369 0.003809 4 C 0.000278 0.005827 -0.050021 0.361438 -0.041263 0.001472 5 C 0.003777 -0.000093 0.006482 -0.051529 0.359874 -0.036899 6 C -0.051529 0.006482 -0.000093 0.003777 -0.036899 0.359874 7 H 0.600692 -0.008026 -0.000167 0.000013 0.000035 0.002543 8 H -0.008026 0.614979 -0.005102 -0.000167 0.000007 -0.000178 9 H -0.000167 -0.005102 0.614979 -0.008026 -0.000178 0.000007 10 H 0.000013 -0.000167 -0.008026 0.600692 0.002543 0.000035 11 H 0.000035 0.000007 -0.000178 0.002543 0.606490 0.006698 12 H 0.002543 -0.000178 0.000007 0.000035 0.006698 0.606490 13 H -0.004162 -0.000148 0.000009 -0.000140 -0.006978 -0.037742 14 H -0.000140 0.000009 -0.000148 -0.004162 -0.037742 -0.006978 13 14 1 C -0.029602 0.003799 2 C 0.003142 0.000777 3 C 0.000777 0.003142 4 C 0.003799 -0.029602 5 C -0.032908 0.364904 6 C 0.364904 -0.032908 7 H -0.004162 -0.000140 8 H -0.000148 0.000009 9 H 0.000009 -0.000148 10 H -0.000140 -0.004162 11 H -0.006978 -0.037742 12 H -0.037742 -0.006978 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 C -0.298724 6 C -0.298724 7 H 0.126011 8 H 0.122729 9 H 0.122729 10 H 0.126011 11 H 0.149503 12 H 0.149503 13 H 0.139524 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 5 C -0.009697 6 C -0.009697 APT charges: 1 1 C -0.029413 2 C 0.000927 3 C 0.000927 4 C -0.029413 5 C 0.103924 6 C 0.103924 7 H -0.002467 8 H 0.001357 9 H 0.001357 10 H -0.002467 11 H -0.043327 12 H -0.043327 13 H -0.031001 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.002284 3 C 0.002284 4 C -0.031880 5 C 0.029596 6 C 0.029596 Electronic spatial extent (au): = 508.2420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8887 YYYY= -295.4448 ZZZZ= -60.8319 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609590871D+02 E-N=-9.769113597035D+02 KE= 2.310703017839D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480502 9 O -0.734333 1.570671 10 O -0.612572 1.422423 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204781 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409563 1.201252 17 O -0.385825 1.195927 18 O -0.364717 1.090231 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264768 25 V 0.097600 0.948795 26 V 0.139795 0.930361 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270642 30 V 0.173890 1.208530 31 V 0.194521 1.184216 32 V 0.212148 1.077906 33 V 0.234541 1.426754 34 V 0.256380 1.641254 35 V 0.269877 1.467273 36 V 0.342131 1.413706 37 V 0.408895 1.816891 38 V 0.482373 1.628603 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938945 43 V 0.586189 2.105783 44 V 0.601589 2.225642 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561528 48 V 0.648331 1.998516 49 V 0.661960 2.269028 50 V 0.724547 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541462 53 V 0.833980 2.578702 54 V 0.850221 2.671704 55 V 0.851674 2.756099 56 V 0.865269 2.638506 57 V 0.876678 2.647932 58 V 0.909485 2.725651 59 V 0.912473 2.524906 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506157 63 V 1.063317 2.192684 64 V 1.066504 2.232261 65 V 1.086374 2.133936 66 V 1.166672 2.259555 67 V 1.250755 2.325895 68 V 1.345360 2.443748 69 V 1.385947 2.442059 70 V 1.410980 2.481270 71 V 1.508578 2.637381 72 V 1.517438 2.712555 73 V 1.578980 2.734064 74 V 1.598499 2.740596 75 V 1.703700 2.741708 76 V 1.727591 3.076561 77 V 1.852888 3.098459 78 V 1.861000 3.120665 79 V 1.902087 3.181702 80 V 1.933572 3.448197 81 V 1.943596 3.337605 82 V 2.007151 3.402460 83 V 2.036411 3.319205 84 V 2.054975 3.426342 85 V 2.181406 3.483694 86 V 2.187770 3.600061 87 V 2.226552 3.577725 88 V 2.238289 3.487725 89 V 2.327946 3.649376 90 V 2.383353 3.764998 91 V 2.389471 3.743272 92 V 2.520275 3.898883 93 V 2.530306 4.099590 94 V 2.559967 3.895594 95 V 2.609144 4.085040 96 V 2.679317 4.302160 97 V 2.691861 4.552065 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174899 4.902443 101 V 4.099212 10.157296 102 V 4.160966 10.201534 103 V 4.172067 10.226328 104 V 4.373298 10.217894 105 V 4.386616 10.231129 106 V 4.602416 10.324146 Total kinetic energy from orbitals= 2.310703017839D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5880 -7.8214 -4.9417 -0.0011 -0.0004 -0.0003 Low frequencies --- 189.1894 300.9963 480.9314 Diagonal vibrational polarizability: 0.9949423 1.1421445 3.9889887 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 -- 189.1894 300.9959 480.9314 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 2 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 3 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.11 0.04 4 6 0.02 0.01 -0.05 0.00 0.00 0.18 0.09 0.05 -0.05 5 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 6 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 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 0.06 0.03 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 11 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 12 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 13 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3757 572.5834 674.7486 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 3 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 4 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 6 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 7 1 0.01 0.02 -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 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 11 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 12 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 13 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 14 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2532 781.6814 858.7742 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7946 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 2 6 -0.09 0.06 0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 3 6 0.09 0.06 0.02 0.01 0.04 -0.13 0.08 0.02 0.04 4 6 0.02 -0.05 0.08 0.01 0.05 -0.03 0.10 0.13 0.03 5 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 6 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 7 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 8 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 9 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 10 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 11 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 12 1 0.22 0.42 -0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 13 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 14 1 0.13 -0.16 0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2287 971.2258 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 2 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 3 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 4 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 5 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 6 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 7 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 8 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 9 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 10 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 11 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 12 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.08 -0.01 13 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.01 0.08 -0.05 14 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2771 1012.6117 1053.4393 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 2 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 3 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 4 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 5 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 6 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 7 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 8 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 9 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 10 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 11 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 12 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 13 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0505 1182.5798 1201.1933 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 2 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 6 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 8 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 10 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 11 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 12 1 0.21 -0.26 0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 13 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 14 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4660 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0329 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 2 6 -0.02 -0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 3 6 0.02 -0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 4 6 -0.04 0.03 0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 5 6 0.00 0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 6 6 0.00 0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 7 1 0.53 0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 8 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 0.16 0.30 0.03 9 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 10 1 -0.53 0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 11 1 -0.05 -0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 12 1 0.05 -0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 13 1 -0.05 0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 14 1 0.05 0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4021 1418.5327 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 2 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 3 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 4 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 5 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 7 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 8 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 9 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 10 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 11 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 12 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 13 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 14 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4698 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 2 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 3 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 5 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 6 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 7 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 8 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 9 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 10 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 11 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 12 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 13 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 14 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2948 2979.8662 2991.0234 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8651 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 6 6 -0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 7 1 -0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.07 -0.01 -0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 12 1 -0.07 -0.01 -0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 13 1 -0.12 0.03 0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 14 1 0.12 0.03 0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6354 3075.9597 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9966 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 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 0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 11 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 12 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 13 1 -0.52 -0.33 -0.29 0.54 0.35 0.29 0.02 0.01 0.01 14 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 2 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 3 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 4 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 8 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 9 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 10 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 14 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03713 358.00139 674.92185 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328042D-43 -43.484071 -100.125774 Total V=0 0.994784D+13 12.997729 29.928376 Vib (Bot) 0.110804D-55 -55.955443 -128.842169 Vib (Bot) 1 0.105819D+01 0.024566 0.056564 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459704 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057054 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168084 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336013D+01 0.526357 1.211981 Vib (V=0) 1 0.167037D+01 0.222814 0.513048 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016905 -0.000000003 0.000000866 2 6 0.000007899 -0.000016776 -0.000001119 3 6 0.000007900 0.000016777 0.000001118 4 6 -0.000016905 0.000000005 -0.000000869 5 6 0.000018568 -0.000010461 -0.000007192 6 6 0.000018568 0.000010462 0.000007194 7 1 -0.000001309 0.000000255 0.000003143 8 1 -0.000001298 0.000002011 0.000001864 9 1 -0.000001298 -0.000002011 -0.000001864 10 1 -0.000001309 -0.000000255 -0.000003141 11 1 -0.000001355 0.000002008 0.000004255 12 1 -0.000001353 -0.000002011 -0.000004255 13 1 -0.000005601 0.000000662 0.000001014 14 1 -0.000005600 -0.000000661 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018568 RMS 0.000007607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012540 RMS 0.000003263 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018866 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 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A2 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A3 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A8 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A11 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A16 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D2 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D3 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D4 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D5 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D6 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D7 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D8 2.68531 0.00000 0.00000 0.00023 0.00023 2.68555 D9 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D10 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D11 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D12 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D13 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D14 0.20058 0.00000 0.00000 -0.00014 -0.00014 0.20045 D15 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D16 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D17 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D18 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D19 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D20 1.58535 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D22 2.68531 0.00000 0.00000 0.00023 0.00023 2.68555 D23 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D24 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D25 0.73683 0.00000 0.00000 -0.00035 -0.00035 0.73648 D26 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D27 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D28 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D29 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D30 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D31 2.89513 0.00000 0.00000 -0.00039 -0.00039 2.89474 D32 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D33 -1.22976 0.00000 0.00000 -0.00043 -0.00043 -1.23019 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-4.754611D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0964 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8079 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8079 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(4,5,14) 110.8645 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.5317 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4323 -DE/DX = 0.0 ! ! A21 A(1,6,13) 110.8645 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.5317 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.9451 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9342 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.8888 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.9059 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9171 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -30.0858 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 90.8341 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -153.2284 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 153.8572 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -85.2228 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 30.7146 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7963 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -167.3556 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.3556 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 11.4926 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.9342 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 177.9059 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) -176.8888 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -0.9171 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -30.0858 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 90.8341 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -153.2284 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 153.8572 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -85.2228 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 30.7146 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 42.2172 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -78.0633 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 165.8785 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -78.0633 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 161.6562 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) 45.5979 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 165.8785 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) 45.5979 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -70.4603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H8|NA2615|13-Dec -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.1054582356,-1.4234716893,-0.092 8314213|C,-1.2519937249,-0.7239413852,-0.1186944002|C,-1.252001879,0.7 239261337,0.1186968929|C,-0.1054745536,1.4234697335,0.0928315867|C,1.2 034572477,0.7361438518,-0.2252672124|C,1.2034662129,-0.7361306212,0.22 52648181|H,-0.1074863171,-2.5020185068,-0.235068269|H,-2.2026906848,-1 .2214642987,-0.2972119637|H,-2.2027042478,1.2214380445,0.2972163127|H, -0.1075148752,2.5020165428,0.2350683271|H,1.369251814,0.7885041694,-1. 315134945|H,1.3692634541,-0.7884889425,1.315132239|H,2.0453140233,-1.2 677163705,-0.2337970165|H,2.0452997659,1.2677393385,0.2337930517||Vers 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 20:50:55 2017.