Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13152. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\pro ducts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25838 -0.66941 -0.25686 H -2.06822 -1.26721 -0.65962 C -0.08968 -1.40852 0.32671 H -0.10261 -2.47452 0.03165 H -0.17647 -1.39552 1.43449 C -1.2589 0.66843 -0.25687 H -2.0692 1.26559 -0.65965 C -0.09077 1.40846 0.32668 H -0.17755 1.39542 1.43446 H -0.10453 2.47444 0.0316 C 1.24742 0.77093 -0.09244 H 1.50419 1.12717 -1.10934 H 2.04851 1.14421 0.57194 C 1.24801 -0.76997 -0.09242 H 2.04939 -1.1426 0.57198 H 1.50507 -1.12603 -1.10931 Add virtual bond connecting atoms C11 and C8 Dist= 2.91D+00. Add virtual bond connecting atoms C14 and C3 Dist= 2.91D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 estimate D2E/DX2 ! ! R2 R(1,3) 1.5009 estimate D2E/DX2 ! ! R3 R(1,6) 1.3378 estimate D2E/DX2 ! ! R4 R(3,4) 1.1062 estimate D2E/DX2 ! ! R5 R(3,5) 1.1112 estimate D2E/DX2 ! ! R6 R(3,14) 1.5404 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 estimate D2E/DX2 ! ! R11 R(8,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.036 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.4423 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.5217 estimate D2E/DX2 ! ! A4 A(1,3,4) 111.2077 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.7245 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.4856 estimate D2E/DX2 ! ! A7 A(4,3,5) 106.0378 estimate D2E/DX2 ! ! A8 A(4,3,14) 109.6981 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.5251 estimate D2E/DX2 ! ! A10 A(1,6,7) 123.4423 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.5216 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.036 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7245 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2077 estimate D2E/DX2 ! ! A15 A(6,8,11) 111.4855 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0379 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.5251 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.6981 estimate D2E/DX2 ! ! A19 A(8,11,12) 108.5461 estimate D2E/DX2 ! ! A20 A(8,11,13) 109.0387 estimate D2E/DX2 ! ! A21 A(8,11,14) 114.4691 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9693 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7554 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7132 estimate D2E/DX2 ! ! A25 A(3,14,11) 114.4692 estimate D2E/DX2 ! ! A26 A(3,14,15) 109.0387 estimate D2E/DX2 ! ! A27 A(3,14,16) 108.5461 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7132 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7554 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9693 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.5858 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -101.8009 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 137.3571 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -165.5108 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 78.1025 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -42.7395 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.897 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -179.8969 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.0001 estimate D2E/DX2 ! ! D11 D(1,3,14,11) 40.4532 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 163.7574 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -81.2339 estimate D2E/DX2 ! ! D14 D(4,3,14,11) 164.0848 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -72.6111 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 42.3977 estimate D2E/DX2 ! ! D17 D(5,3,14,11) -79.9194 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 43.3847 estimate D2E/DX2 ! ! D19 D(5,3,14,16) 158.3935 estimate D2E/DX2 ! ! D20 D(1,6,8,9) -78.1024 estimate D2E/DX2 ! ! D21 D(1,6,8,10) 165.5108 estimate D2E/DX2 ! ! D22 D(1,6,8,11) 42.7396 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 101.801 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -14.5857 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -137.357 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 81.2334 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -163.7578 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -40.4537 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -158.3939 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -43.3851 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 79.919 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -42.3982 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 72.6106 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -164.0852 estimate D2E/DX2 ! ! D35 D(8,11,14,3) 0.0003 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -122.9402 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 121.5727 estimate D2E/DX2 ! ! D38 D(12,11,14,3) -121.5721 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.4874 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0003 estimate D2E/DX2 ! ! D41 D(13,11,14,3) 122.9409 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0003 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.4867 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258379 -0.669408 -0.256860 2 1 0 -2.068218 -1.267208 -0.659622 3 6 0 -0.089677 -1.408524 0.326710 4 1 0 -0.102613 -2.474517 0.031651 5 1 0 -0.176474 -1.395523 1.434486 6 6 0 -1.258896 0.668429 -0.256874 7 1 0 -2.069198 1.265594 -0.659649 8 6 0 -0.090766 1.408461 0.326680 9 1 0 -0.177551 1.395416 1.434455 10 1 0 -0.104527 2.474437 0.031598 11 6 0 1.247418 0.770934 -0.092438 12 1 0 1.504190 1.127166 -1.109341 13 1 0 2.048507 1.144205 0.571941 14 6 0 1.248015 -0.769971 -0.092417 15 1 0 2.049389 -1.142603 0.571977 16 1 0 1.505068 -1.126031 -1.109309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215276 0.000000 4 H 2.162741 2.408122 1.106150 0.000000 5 H 2.135043 2.824968 1.111246 1.771335 0.000000 6 C 1.337838 2.136329 2.453850 3.361301 2.879624 7 H 2.136329 2.532802 3.470203 4.281796 3.879349 8 C 2.453850 3.470203 2.816985 3.894187 3.016108 9 H 2.879624 3.879349 3.016106 4.117020 2.790939 10 H 3.361301 4.281796 3.894188 4.948954 4.117021 11 C 2.894933 3.933086 2.591051 3.517234 3.008738 12 H 3.403849 4.324045 3.321502 4.105581 3.957227 13 H 3.861554 4.927381 3.338921 4.244335 3.484931 14 C 2.513794 3.400936 1.540401 2.178316 2.179889 15 H 3.442704 4.299657 2.169441 2.587868 2.400491 16 H 2.927766 3.604237 2.164524 2.388481 3.061226 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215276 0.000000 9 H 2.135044 2.824969 1.111246 0.000000 10 H 2.162741 2.408123 1.106150 1.771335 0.000000 11 C 2.513793 3.400934 1.540401 2.179889 2.178317 12 H 2.927761 3.604231 2.164524 3.061227 2.388483 13 H 3.442705 4.299656 2.169441 2.400494 2.587865 14 C 2.894935 3.933087 2.591051 3.008734 3.517234 15 H 3.861552 4.927380 3.338917 3.484921 4.244332 16 H 3.403856 4.324054 3.321506 3.957226 4.105586 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105656 1.767281 0.000000 14 C 1.540906 2.167692 2.178585 0.000000 15 H 2.178585 2.876791 2.286809 1.105656 0.000000 16 H 2.167692 2.253197 2.876787 1.107666 1.767281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668910 1.299494 -0.174793 2 1 0 -1.266386 2.135060 -0.521598 3 6 0 -1.408492 0.094138 0.328043 4 1 0 -2.474476 0.127509 0.034559 5 1 0 -1.395471 0.105471 1.439155 6 6 0 0.668928 1.299485 -0.174792 7 1 0 1.266416 2.135043 -0.521596 8 6 0 1.408493 0.094118 0.328044 9 1 0 1.395469 0.105450 1.439157 10 1 0 2.474478 0.127475 0.034564 11 6 0 0.770445 -1.212250 -0.181007 12 1 0 1.126587 -1.399483 -1.213010 13 1 0 1.143393 -2.056770 0.427408 14 6 0 -0.770461 -1.212240 -0.181004 15 1 0 -1.143416 -2.056753 0.427418 16 1 0 -1.126610 -1.399476 -1.213004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174251 4.6014109 2.5921846 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.264056437828 2.455688325277 -0.330310679903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.393123240314 4.034678082199 -0.985677549831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.661663932951 0.177894715018 0.619911219958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.676082257483 0.240956489026 0.065307676009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.637057302104 0.199311632529 2.719609039084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.264090614720 2.455671534113 -0.330308399155 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.393179700407 4.034646233868 -0.985673012821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.661665463938 0.177858109017 0.619914034888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.637053680999 0.199271186067 2.719611723454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.676085995476 0.240893451246 0.065315616226 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.455929829343 -2.290819745622 -0.342054245538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.128941450086 -2.644640197447 -2.292256777648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.160699007444 -3.886732931653 0.807684666599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.455960423518 -2.290802419929 -0.342048276534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.160743778075 -3.886700702700 0.807702687854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.128983938660 -2.644626350376 -2.292245991219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308656924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.175965753741E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9999 ********************************************************************** 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) Virtual (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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35198 0.19886 0.43290 -0.20302 0.28106 2 1PX 0.07260 -0.15549 0.13536 -0.20202 -0.20581 3 1PY -0.09551 -0.07839 0.05044 -0.16579 0.01378 4 1PZ 0.03056 0.03012 0.00068 0.09870 0.01286 5 2 H 1S 0.10902 0.10031 0.18291 -0.11904 0.20160 6 3 C 1S 0.35652 0.46408 0.01508 0.36624 0.07449 7 1PX 0.09304 -0.02256 0.02418 -0.11227 -0.00750 8 1PY -0.00566 -0.00901 0.18613 0.01383 0.27832 9 1PZ -0.03847 -0.02572 -0.00132 0.08651 0.01345 10 4 H 1S 0.12727 0.22556 -0.00185 0.21340 0.04060 11 5 H 1S 0.14702 0.19283 0.00660 0.21387 0.04129 12 6 C 1S 0.35198 -0.19886 0.43290 -0.20302 -0.28106 13 1PX -0.07260 -0.15549 -0.13536 0.20202 -0.20581 14 1PY -0.09551 0.07839 0.05044 -0.16579 -0.01378 15 1PZ 0.03056 -0.03012 0.00068 0.09870 -0.01286 16 7 H 1S 0.10902 -0.10031 0.18291 -0.11904 -0.20160 17 8 C 1S 0.35652 -0.46408 0.01508 0.36624 -0.07449 18 1PX -0.09304 -0.02256 -0.02418 0.11227 -0.00750 19 1PY -0.00566 0.00901 0.18613 0.01383 -0.27832 20 1PZ -0.03847 0.02572 -0.00132 0.08651 -0.01345 21 9 H 1S 0.14702 -0.19283 0.00659 0.21387 -0.04129 22 10 H 1S 0.12727 -0.22556 -0.00185 0.21340 -0.04059 23 11 C 1S 0.35589 -0.24438 -0.38426 -0.19743 0.34967 24 1PX -0.04895 -0.14712 0.07147 0.14402 0.18691 25 1PY 0.07720 -0.07740 0.06885 0.15892 -0.06353 26 1PZ 0.02088 -0.02815 0.00594 0.09468 -0.00593 27 12 H 1S 0.14180 -0.11491 -0.17177 -0.12883 0.20129 28 13 H 1S 0.13508 -0.11458 -0.18902 -0.10170 0.22194 29 14 C 1S 0.35589 0.24438 -0.38426 -0.19743 -0.34967 30 1PX 0.04895 -0.14712 -0.07147 -0.14402 0.18691 31 1PY 0.07720 0.07740 0.06885 0.15892 0.06353 32 1PZ 0.02088 0.02815 0.00594 0.09468 0.00593 33 15 H 1S 0.13508 0.11458 -0.18902 -0.10170 -0.22194 34 16 H 1S 0.14180 0.11491 -0.17177 -0.12883 -0.20129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S -0.26397 0.02291 0.01219 0.01786 -0.08352 2 1PX 0.17594 -0.23257 0.07872 -0.26569 0.03444 3 1PY -0.11792 0.29152 0.19508 -0.08150 -0.07731 4 1PZ 0.08049 -0.14146 0.06996 0.22656 -0.04246 5 2 H 1S -0.27116 0.27260 0.06116 0.02149 -0.09589 6 3 C 1S 0.21329 0.02540 -0.02004 -0.01692 0.03641 7 1PX -0.12521 -0.33807 -0.00856 0.03481 -0.26053 8 1PY -0.06626 0.00909 -0.06238 0.39796 -0.00484 9 1PZ 0.22724 -0.05945 0.30901 0.15237 -0.36965 10 4 H 1S 0.13821 0.24063 -0.06027 -0.05353 0.28275 11 5 H 1S 0.24195 -0.02755 0.20133 0.10678 -0.25115 12 6 C 1S 0.26397 0.02291 0.01219 0.01787 0.08352 13 1PX 0.17595 0.23257 -0.07871 0.26569 0.03444 14 1PY 0.11792 0.29152 0.19509 -0.08150 0.07731 15 1PZ -0.08049 -0.14146 0.06996 0.22656 0.04246 16 7 H 1S 0.27116 0.27260 0.06116 0.02150 0.09589 17 8 C 1S -0.21329 0.02540 -0.02004 -0.01692 -0.03641 18 1PX -0.12521 0.33807 0.00856 -0.03480 -0.26052 19 1PY 0.06627 0.00909 -0.06238 0.39796 0.00484 20 1PZ -0.22724 -0.05945 0.30900 0.15238 0.36965 21 9 H 1S -0.24195 -0.02755 0.20133 0.10678 0.25115 22 10 H 1S -0.13821 0.24063 -0.06027 -0.05353 -0.28274 23 11 C 1S 0.18363 -0.00145 0.00455 -0.00972 0.05822 24 1PX 0.07755 0.17098 -0.01443 -0.27378 0.00029 25 1PY -0.10739 -0.16661 -0.21300 -0.24843 -0.14078 26 1PZ -0.11301 -0.10012 0.38117 -0.17368 0.22271 27 12 H 1S 0.18171 0.11952 -0.21751 0.07970 -0.10630 28 13 H 1S 0.11644 0.08698 0.25446 -0.00345 0.20463 29 14 C 1S -0.18363 -0.00145 0.00455 -0.00972 -0.05822 30 1PX 0.07755 -0.17098 0.01443 0.27378 0.00028 31 1PY 0.10739 -0.16661 -0.21300 -0.24843 0.14078 32 1PZ 0.11300 -0.10013 0.38117 -0.17368 -0.22271 33 15 H 1S -0.11644 0.08698 0.25446 -0.00345 -0.20463 34 16 H 1S -0.18171 0.11952 -0.21751 0.07970 0.10630 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S -0.02799 0.03610 -0.06305 -0.01218 0.01181 2 1PX -0.35793 0.00418 0.10382 0.00131 -0.26174 3 1PY 0.10459 -0.27711 0.28731 -0.15089 0.01770 4 1PZ -0.14854 0.08756 0.04391 0.12891 0.08659 5 2 H 1S 0.23252 -0.17442 0.07759 -0.14594 0.12190 6 3 C 1S 0.01268 0.09695 0.00566 -0.02406 -0.00267 7 1PX 0.13284 0.43090 -0.00009 -0.02608 0.32987 8 1PY -0.04912 0.00695 -0.17647 0.34542 -0.03090 9 1PZ -0.10390 -0.13769 0.31439 0.17514 0.03607 10 4 H 1S -0.06904 -0.24445 -0.06384 -0.02177 -0.27853 11 5 H 1S -0.07009 -0.04985 0.24698 0.13214 0.03613 12 6 C 1S -0.02798 -0.03610 -0.06305 0.01218 0.01181 13 1PX 0.35794 0.00418 -0.10382 0.00131 0.26174 14 1PY 0.10459 0.27711 0.28731 0.15089 0.01770 15 1PZ -0.14854 -0.08756 0.04391 -0.12891 0.08659 16 7 H 1S 0.23252 0.17442 0.07759 0.14593 0.12190 17 8 C 1S 0.01268 -0.09695 0.00566 0.02406 -0.00267 18 1PX -0.13285 0.43090 0.00008 -0.02608 -0.32988 19 1PY -0.04911 -0.00696 -0.17647 -0.34542 -0.03091 20 1PZ -0.10389 0.13769 0.31438 -0.17514 0.03607 21 9 H 1S -0.07009 0.04985 0.24698 -0.13214 0.03613 22 10 H 1S -0.06905 0.24445 -0.06384 0.02178 -0.27853 23 11 C 1S 0.07519 -0.04093 0.02755 0.00121 -0.01904 24 1PX -0.31136 0.00536 -0.10382 0.02762 0.44084 25 1PY 0.23684 -0.27613 0.20651 0.24219 0.03275 26 1PZ 0.18953 0.04919 -0.25173 0.35140 -0.02835 27 12 H 1S -0.19772 -0.01869 0.14703 -0.29472 0.12498 28 13 H 1S -0.09814 0.16356 -0.24598 0.01475 0.08075 29 14 C 1S 0.07519 0.04093 0.02755 -0.00121 -0.01904 30 1PX 0.31136 0.00536 0.10382 0.02763 -0.44084 31 1PY 0.23684 0.27614 0.20651 -0.24219 0.03275 32 1PZ 0.18953 -0.04919 -0.25172 -0.35140 -0.02836 33 15 H 1S -0.09814 -0.16357 -0.24597 -0.01476 0.08075 34 16 H 1S -0.19772 0.01869 0.14702 0.29472 0.12498 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01727 0.00423 0.00510 -0.08127 -0.04959 2 1PX 0.02394 0.01089 -0.00171 0.07921 0.13149 3 1PY 0.25932 0.23581 0.25878 0.19533 0.09194 4 1PZ -0.08869 0.59123 0.63790 -0.10974 0.01979 5 2 H 1S 0.18564 -0.01111 -0.00557 -0.12867 0.07294 6 3 C 1S -0.01472 -0.00828 -0.01486 -0.06264 0.08391 7 1PX 0.01101 -0.04304 -0.01608 -0.05706 0.18855 8 1PY -0.24085 -0.04611 0.01449 0.48054 -0.05454 9 1PZ 0.20941 -0.17941 -0.00339 0.04653 -0.08355 10 4 H 1S -0.07098 0.07936 0.03231 -0.01479 0.15956 11 5 H 1S 0.16844 -0.18278 -0.11109 -0.00160 0.01132 12 6 C 1S 0.01727 0.00423 -0.00510 -0.08127 0.04959 13 1PX 0.02394 -0.01088 -0.00171 -0.07920 0.13149 14 1PY -0.25932 0.23581 -0.25878 0.19533 -0.09194 15 1PZ 0.08869 0.59123 -0.63790 -0.10974 -0.01979 16 7 H 1S -0.18564 -0.01111 0.00557 -0.12867 -0.07294 17 8 C 1S 0.01472 -0.00828 0.01486 -0.06264 -0.08391 18 1PX 0.01101 0.04304 -0.01608 0.05707 0.18855 19 1PY 0.24085 -0.04611 -0.01449 0.48054 0.05453 20 1PZ -0.20941 -0.17941 0.00339 0.04654 0.08355 21 9 H 1S -0.16844 -0.18278 0.11109 -0.00160 -0.01132 22 10 H 1S 0.07098 0.07936 -0.03231 -0.01479 -0.15956 23 11 C 1S -0.01008 0.05134 -0.03904 0.11936 -0.14094 24 1PX -0.01306 0.00444 -0.05155 0.10590 0.59319 25 1PY -0.24173 0.10350 -0.07972 0.34555 0.08489 26 1PZ 0.27581 0.05969 -0.03143 0.12554 0.03213 27 12 H 1S -0.19635 -0.03913 0.00748 0.07806 -0.05610 28 13 H 1S 0.28393 -0.01325 0.01971 0.11473 -0.06946 29 14 C 1S 0.01008 0.05134 0.03904 0.11937 0.14094 30 1PX -0.01306 -0.00444 -0.05155 -0.10590 0.59319 31 1PY 0.24173 0.10350 0.07972 0.34555 -0.08490 32 1PZ -0.27581 0.05969 0.03143 0.12554 -0.03213 33 15 H 1S -0.28393 -0.01325 -0.01971 0.11473 0.06946 34 16 H 1S 0.19634 -0.03913 -0.00748 0.07806 0.05610 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S -0.16967 -0.15897 -0.07286 -0.05301 0.12198 2 1PX 0.12789 0.20816 0.28875 0.03413 0.18693 3 1PY 0.31287 0.19989 0.14508 0.05186 -0.10202 4 1PZ -0.09865 -0.14310 0.00431 -0.03704 -0.03253 5 2 H 1S -0.08684 0.05797 0.13655 0.00811 0.06937 6 3 C 1S 0.24758 -0.01284 0.17483 0.05656 -0.03180 7 1PX 0.30826 0.02591 0.25117 0.20280 0.21228 8 1PY 0.08602 0.47947 -0.00650 0.04247 -0.00851 9 1PZ -0.28480 -0.00476 -0.23115 0.11883 0.31577 10 4 H 1S 0.03447 0.02422 0.03968 0.19702 0.32336 11 5 H 1S 0.12173 0.01636 0.11461 -0.18852 -0.31351 12 6 C 1S -0.16967 0.15897 0.07286 -0.05301 -0.12198 13 1PX -0.12788 0.20816 0.28875 -0.03413 0.18693 14 1PY 0.31288 -0.19989 -0.14508 0.05186 0.10201 15 1PZ -0.09865 0.14310 -0.00431 -0.03704 0.03253 16 7 H 1S -0.08684 -0.05797 -0.13655 0.00811 -0.06937 17 8 C 1S 0.24758 0.01284 -0.17483 0.05656 0.03180 18 1PX -0.30826 0.02590 0.25117 -0.20280 0.21228 19 1PY 0.08602 -0.47947 0.00649 0.04247 0.00851 20 1PZ -0.28480 0.00476 0.23115 0.11882 -0.31577 21 9 H 1S 0.12173 -0.01636 -0.11461 -0.18852 0.31350 22 10 H 1S 0.03447 -0.02422 -0.03968 0.19702 -0.32336 23 11 C 1S -0.09760 -0.15065 0.24573 -0.02957 0.03741 24 1PX -0.05634 -0.05692 -0.23907 -0.00057 -0.11061 25 1PY -0.18541 -0.30871 0.24136 -0.16659 0.06251 26 1PZ -0.13823 -0.10295 0.15652 0.33517 -0.15752 27 12 H 1S -0.10131 -0.00830 0.09347 0.34285 -0.14268 28 13 H 1S 0.04915 -0.06400 -0.02718 -0.31429 0.14994 29 14 C 1S -0.09760 0.15065 -0.24573 -0.02957 -0.03741 30 1PX 0.05633 -0.05692 -0.23908 0.00057 -0.11061 31 1PY -0.18541 0.30871 -0.24136 -0.16659 -0.06250 32 1PZ -0.13823 0.10295 -0.15652 0.33517 0.15751 33 15 H 1S 0.04915 0.06400 0.02718 -0.31429 -0.14994 34 16 H 1S -0.10131 0.00830 -0.09347 0.34285 0.14268 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.13008 0.38975 -0.15787 -0.21310 -0.24549 2 1PX 0.08610 0.19909 0.12328 -0.08863 0.22413 3 1PY -0.09149 0.01207 -0.14797 -0.15685 -0.10223 4 1PZ 0.02088 -0.00726 0.08403 0.03724 0.03616 5 2 H 1S 0.21976 -0.20577 0.29068 0.23018 0.35479 6 3 C 1S -0.05709 -0.22873 -0.21872 0.09354 0.27056 7 1PX 0.25295 0.01769 0.00831 0.02228 -0.15083 8 1PY 0.01021 -0.05796 0.02023 -0.02151 0.12324 9 1PZ 0.23512 0.01856 -0.26792 0.19945 0.02813 10 4 H 1S 0.34493 0.17960 0.06450 0.00774 -0.28317 11 5 H 1S -0.21392 0.13309 0.35998 -0.24111 -0.17844 12 6 C 1S -0.13008 -0.38975 -0.15794 0.21304 -0.24549 13 1PX -0.08610 0.19909 -0.12325 -0.08867 -0.22413 14 1PY -0.09149 -0.01207 -0.14802 0.15680 -0.10223 15 1PZ 0.02088 0.00726 0.08404 -0.03721 0.03616 16 7 H 1S 0.21976 0.20577 0.29075 -0.23008 0.35479 17 8 C 1S -0.05710 0.22873 -0.21869 -0.09361 0.27056 18 1PX -0.25295 0.01769 -0.00832 0.02228 0.15083 19 1PY 0.01021 0.05796 0.02023 0.02152 0.12323 20 1PZ 0.23513 -0.01856 -0.26786 -0.19954 0.02813 21 9 H 1S -0.21392 -0.13309 0.35990 0.24123 -0.17845 22 10 H 1S 0.34493 -0.17960 0.06450 -0.00772 -0.28317 23 11 C 1S -0.08419 -0.01209 -0.12706 0.06966 0.09007 24 1PX -0.02602 -0.01170 -0.05900 0.00840 0.04061 25 1PY 0.12524 -0.17681 0.07033 -0.15507 -0.06616 26 1PZ -0.17925 0.21723 0.14102 0.30914 -0.00570 27 12 H 1S -0.08945 0.18571 0.21085 0.19259 -0.07001 28 13 H 1S 0.26002 -0.21539 0.06051 -0.31378 -0.09399 29 14 C 1S -0.08419 0.01209 -0.12704 -0.06970 0.09008 30 1PX 0.02602 -0.01170 0.05900 0.00842 -0.04061 31 1PY 0.12524 0.17681 0.07028 0.15509 -0.06617 32 1PZ -0.17925 -0.21723 0.14112 -0.30910 -0.00570 33 15 H 1S 0.26002 0.21539 0.06041 0.31380 -0.09399 34 16 H 1S -0.08945 -0.18572 0.21091 -0.19252 -0.07001 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.03542 0.16299 0.00522 0.17669 2 1PX 0.02379 0.37558 -0.14600 0.10914 3 1PY -0.04800 -0.21640 0.18645 0.23198 4 1PZ 0.00964 0.09959 -0.06560 -0.11822 5 2 H 1S 0.06372 0.23284 -0.20701 -0.23634 6 3 C 1S -0.21028 0.06324 0.07376 0.33549 7 1PX 0.08973 -0.25393 0.08792 -0.10842 8 1PY 0.10164 -0.03946 -0.03942 0.02332 9 1PZ -0.02098 -0.03652 -0.00379 0.12547 10 4 H 1S 0.19390 -0.24672 0.01514 -0.23773 11 5 H 1S 0.14750 -0.00533 -0.05183 -0.29736 12 6 C 1S -0.03542 -0.16299 -0.00522 -0.17669 13 1PX -0.02380 0.37559 -0.14600 0.10913 14 1PY -0.04800 0.21640 -0.18644 -0.23198 15 1PZ 0.00964 -0.09958 0.06560 0.11822 16 7 H 1S 0.06372 -0.23284 0.20701 0.23634 17 8 C 1S -0.21028 -0.06324 -0.07376 -0.33549 18 1PX -0.08972 -0.25394 0.08793 -0.10842 19 1PY 0.10164 0.03947 0.03942 -0.02332 20 1PZ -0.02098 0.03652 0.00379 -0.12547 21 9 H 1S 0.14750 0.00533 0.05183 0.29737 22 10 H 1S 0.19389 0.24672 -0.01514 0.23773 23 11 C 1S 0.34812 0.12109 0.38310 -0.08266 24 1PX 0.21231 0.07838 0.03539 0.04094 25 1PY -0.11016 -0.08981 -0.14059 0.10541 26 1PZ -0.04643 -0.10569 -0.09142 0.10306 27 12 H 1S -0.31098 -0.19781 -0.34338 0.12343 28 13 H 1S -0.30342 -0.09985 -0.29161 0.04702 29 14 C 1S 0.34813 -0.12109 -0.38310 0.08266 30 1PX -0.21231 0.07837 0.03539 0.04094 31 1PY -0.11016 0.08981 0.14059 -0.10541 32 1PZ -0.04643 0.10569 0.09142 -0.10306 33 15 H 1S -0.30343 0.09984 0.29161 -0.04702 34 16 H 1S -0.31098 0.19780 0.34337 -0.12343 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11073 2 1PX -0.04378 1.00414 3 1PY 0.04573 -0.03256 1.02252 4 1PZ -0.01478 0.01172 -0.00476 1.01892 5 2 H 1S 0.57511 -0.43869 0.61428 -0.25508 0.86539 6 3 C 1S 0.22970 -0.20217 -0.35711 0.13742 -0.01874 7 1PX 0.24536 -0.11376 -0.31720 0.12773 -0.01316 8 1PY 0.37761 -0.31383 -0.41069 0.24024 -0.02413 9 1PZ -0.16992 0.13761 0.25521 0.04707 0.01830 10 4 H 1S -0.00734 -0.00175 0.00137 -0.01332 -0.01618 11 5 H 1S 0.00340 0.00193 0.01687 0.03661 0.02999 12 6 C 1S 0.32295 0.50968 -0.00717 0.00512 -0.01876 13 1PX -0.50968 -0.60706 -0.00425 0.00340 0.02039 14 1PY -0.00716 0.00426 0.25043 0.29567 0.00310 15 1PZ 0.00512 -0.00340 0.29567 0.85290 -0.00432 16 7 H 1S -0.01876 -0.02039 0.00310 -0.00432 -0.01303 17 8 C 1S -0.00201 -0.00741 0.00438 -0.01158 0.04481 18 1PX 0.01022 0.01807 0.01302 0.00666 -0.04345 19 1PY -0.00052 -0.02186 0.00441 -0.01847 0.06666 20 1PZ -0.00526 0.00501 -0.02486 -0.05426 -0.02686 21 9 H 1S 0.00043 0.00419 -0.03871 -0.10022 0.00270 22 10 H 1S 0.03733 0.04673 0.01201 0.03260 -0.01162 23 11 C 1S -0.01993 -0.00318 0.02906 0.03022 0.00823 24 1PX 0.01334 -0.01599 -0.00779 0.03484 -0.00370 25 1PY -0.01369 -0.01046 0.02999 0.06211 0.00447 26 1PZ -0.00574 -0.00524 0.01223 0.02153 0.00280 27 12 H 1S 0.00346 -0.00109 -0.00617 -0.00600 0.00254 28 13 H 1S 0.00628 0.00194 -0.00872 -0.01452 0.00724 29 14 C 1S -0.00005 -0.00292 0.00360 0.00257 0.02544 30 1PX -0.00188 0.00722 -0.00860 0.00273 -0.01838 31 1PY -0.00615 0.01057 0.00586 -0.02855 0.04450 32 1PZ 0.00747 -0.00786 -0.00018 -0.00114 0.01637 33 15 H 1S 0.03593 -0.02675 -0.04298 0.02096 -0.00908 34 16 H 1S -0.00030 0.00058 0.00461 0.00979 0.00335 6 7 8 9 10 6 3 C 1S 1.08200 7 1PX -0.04082 1.07266 8 1PY -0.00482 -0.00395 0.98636 9 1PZ 0.02589 0.04393 -0.00283 1.11386 10 4 H 1S 0.51185 -0.80246 0.02550 -0.25616 0.87140 11 5 H 1S 0.50153 0.03798 -0.00025 0.84135 0.01864 12 6 C 1S -0.00201 -0.01022 -0.00051 -0.00526 0.03733 13 1PX 0.00741 0.01807 0.02186 -0.00501 -0.04673 14 1PY 0.00438 -0.01302 0.00441 -0.02486 0.01201 15 1PZ -0.01158 -0.00666 -0.01847 -0.05426 0.03260 16 7 H 1S 0.04481 0.04345 0.06665 -0.02686 -0.01162 17 8 C 1S -0.02973 -0.02089 0.00259 0.01218 0.01047 18 1PX 0.02089 0.00970 0.00000 -0.01697 -0.00518 19 1PY 0.00259 0.00000 -0.05097 -0.00207 -0.00095 20 1PZ 0.01218 0.01697 -0.00207 -0.01657 -0.00263 21 9 H 1S 0.00339 0.00837 0.00108 0.00657 -0.00117 22 10 H 1S 0.01047 0.00518 -0.00095 -0.00263 0.00404 23 11 C 1S -0.00075 -0.01090 -0.00226 -0.00875 0.03561 24 1PX 0.00426 0.02250 -0.02043 -0.00420 -0.05810 25 1PY -0.00698 0.00537 0.00879 -0.00312 0.00783 26 1PZ -0.00344 0.00229 0.00407 -0.00148 0.00442 27 12 H 1S 0.01973 0.01573 -0.03117 -0.00833 -0.00588 28 13 H 1S 0.01891 0.01631 -0.03105 -0.01277 -0.00558 29 14 C 1S 0.19896 0.20129 -0.36079 -0.14847 -0.01082 30 1PX -0.15527 -0.04819 0.26414 0.10492 -0.00503 31 1PY 0.38392 0.30783 -0.51431 -0.23748 -0.01097 32 1PZ 0.14555 0.11480 -0.23716 -0.02216 -0.00162 33 15 H 1S -0.00896 -0.00869 0.00118 0.00214 0.00779 34 16 H 1S 0.00084 0.00175 0.00527 0.00732 -0.01482 11 12 13 14 15 11 5 H 1S 0.85909 12 6 C 1S 0.00043 1.11073 13 1PX -0.00419 0.04378 1.00414 14 1PY -0.03871 0.04572 0.03256 1.02252 15 1PZ -0.10022 -0.01478 -0.01173 -0.00476 1.01892 16 7 H 1S 0.00270 0.57511 0.43870 0.61428 -0.25508 17 8 C 1S 0.00339 0.22970 0.20216 -0.35711 0.13742 18 1PX -0.00837 -0.24536 -0.11375 0.31720 -0.12773 19 1PY 0.00108 0.37761 0.31382 -0.41070 0.24024 20 1PZ 0.00657 -0.16992 -0.13760 0.25521 0.04707 21 9 H 1S 0.02379 0.00340 -0.00193 0.01687 0.03661 22 10 H 1S -0.00117 -0.00734 0.00175 0.00137 -0.01332 23 11 C 1S -0.00687 -0.00005 0.00292 0.00360 0.00257 24 1PX -0.00451 0.00188 0.00722 0.00860 -0.00273 25 1PY -0.01096 -0.00615 -0.01057 0.00586 -0.02855 26 1PZ -0.00317 0.00747 0.00786 -0.00018 -0.00114 27 12 H 1S 0.00232 -0.00030 -0.00058 0.00461 0.00979 28 13 H 1S 0.00453 0.03593 0.02675 -0.04298 0.02096 29 14 C 1S 0.00264 -0.01993 0.00318 0.02906 0.03022 30 1PX 0.00141 -0.01334 -0.01599 0.00779 -0.03484 31 1PY 0.00153 -0.01369 0.01046 0.02999 0.06211 32 1PZ -0.00914 -0.00574 0.00524 0.01223 0.02153 33 15 H 1S -0.01735 0.00628 -0.00194 -0.00872 -0.01452 34 16 H 1S 0.05939 0.00346 0.00109 -0.00617 -0.00600 16 17 18 19 20 16 7 H 1S 0.86539 17 8 C 1S -0.01874 1.08200 18 1PX 0.01316 0.04082 1.07266 19 1PY -0.02413 -0.00482 0.00395 0.98636 20 1PZ 0.01830 0.02589 -0.04393 -0.00283 1.11386 21 9 H 1S 0.02999 0.50153 -0.03798 -0.00025 0.84135 22 10 H 1S -0.01618 0.51185 0.80246 0.02549 -0.25616 23 11 C 1S 0.02544 0.19896 -0.20129 -0.36079 -0.14848 24 1PX 0.01838 0.15528 -0.04819 -0.26415 -0.10493 25 1PY 0.04450 0.38392 -0.30783 -0.51430 -0.23748 26 1PZ 0.01638 0.14555 -0.11480 -0.23716 -0.02216 27 12 H 1S 0.00335 0.00084 -0.00175 0.00527 0.00732 28 13 H 1S -0.00908 -0.00896 0.00869 0.00118 0.00214 29 14 C 1S 0.00823 -0.00075 0.01090 -0.00226 -0.00875 30 1PX 0.00370 -0.00426 0.02250 0.02043 0.00420 31 1PY 0.00447 -0.00698 -0.00537 0.00879 -0.00312 32 1PZ 0.00280 -0.00344 -0.00229 0.00407 -0.00148 33 15 H 1S 0.00724 0.01891 -0.01631 -0.03105 -0.01277 34 16 H 1S 0.00254 0.01973 -0.01573 -0.03117 -0.00833 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.01864 0.87140 23 11 C 1S 0.00264 -0.01082 1.08738 24 1PX -0.00141 0.00503 0.02020 0.99657 25 1PY 0.00153 -0.01097 -0.03533 -0.02828 1.03209 26 1PZ -0.00914 -0.00162 -0.01281 -0.01289 -0.03589 27 12 H 1S 0.05939 -0.01482 0.50559 0.25622 -0.11671 28 13 H 1S -0.01735 0.00779 0.50968 0.26802 -0.63223 29 14 C 1S -0.00687 0.03561 0.20388 -0.44184 0.03341 30 1PX 0.00451 0.05810 0.44184 -0.74235 0.02633 31 1PY -0.01096 0.00783 0.03341 -0.02632 0.09321 32 1PZ -0.00317 0.00442 0.01658 -0.01569 0.01134 33 15 H 1S 0.00453 -0.00558 -0.00777 0.00801 -0.00516 34 16 H 1S 0.00232 -0.00588 -0.00655 0.00458 -0.00792 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S -0.80029 0.87163 28 13 H 1S 0.49410 0.01489 0.87775 29 14 C 1S 0.01658 -0.00655 -0.00777 1.08738 30 1PX 0.01569 -0.00458 -0.00801 -0.02020 0.99657 31 1PY 0.01134 -0.00792 -0.00516 -0.03533 0.02828 32 1PZ 0.06679 0.00294 -0.00935 -0.01281 0.01289 33 15 H 1S -0.00935 0.03851 -0.02384 0.50968 -0.26802 34 16 H 1S 0.00294 -0.02357 0.03851 0.50559 -0.25623 31 32 33 34 31 1PY 1.03209 32 1PZ -0.03589 1.12750 33 15 H 1S -0.63223 0.49410 0.87775 34 16 H 1S -0.11671 -0.80029 0.01489 0.87163 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11073 2 1PX 0.00000 1.00414 3 1PY 0.00000 0.00000 1.02252 4 1PZ 0.00000 0.00000 0.00000 1.01892 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86539 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08200 7 1PX 0.00000 1.07266 8 1PY 0.00000 0.00000 0.98636 9 1PZ 0.00000 0.00000 0.00000 1.11386 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87140 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85909 12 6 C 1S 0.00000 1.11073 13 1PX 0.00000 0.00000 1.00414 14 1PY 0.00000 0.00000 0.00000 1.02252 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01892 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86539 17 8 C 1S 0.00000 1.08200 18 1PX 0.00000 0.00000 1.07266 19 1PY 0.00000 0.00000 0.00000 0.98636 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11386 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.00000 0.87140 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99657 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03209 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S 0.00000 0.87163 28 13 H 1S 0.00000 0.00000 0.87775 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99657 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03209 32 1PZ 0.00000 1.12750 33 15 H 1S 0.00000 0.00000 0.87775 34 16 H 1S 0.00000 0.00000 0.00000 0.87163 Gross orbital populations: 1 1 1 C 1S 1.11073 2 1PX 1.00414 3 1PY 1.02252 4 1PZ 1.01892 5 2 H 1S 0.86539 6 3 C 1S 1.08200 7 1PX 1.07266 8 1PY 0.98636 9 1PZ 1.11386 10 4 H 1S 0.87140 11 5 H 1S 0.85909 12 6 C 1S 1.11073 13 1PX 1.00414 14 1PY 1.02252 15 1PZ 1.01892 16 7 H 1S 0.86539 17 8 C 1S 1.08200 18 1PX 1.07266 19 1PY 0.98636 20 1PZ 1.11386 21 9 H 1S 0.85909 22 10 H 1S 0.87140 23 11 C 1S 1.08738 24 1PX 0.99657 25 1PY 1.03209 26 1PZ 1.12750 27 12 H 1S 0.87163 28 13 H 1S 0.87775 29 14 C 1S 1.08738 30 1PX 0.99657 31 1PY 1.03209 32 1PZ 1.12750 33 15 H 1S 0.87775 34 16 H 1S 0.87163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156309 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871628 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871628 Mulliken charges: 1 1 C -0.156309 2 H 0.134608 3 C -0.254887 4 H 0.128597 5 H 0.140912 6 C -0.156309 7 H 0.134608 8 C -0.254887 9 H 0.140912 10 H 0.128597 11 C -0.243538 12 H 0.128372 13 H 0.122246 14 C -0.243538 15 H 0.122246 16 H 0.128372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021701 3 C 0.014622 6 C -0.021701 8 C 0.014622 11 C 0.007079 14 C 0.007079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308656924D+02 E-N=-2.511308253219D+02 KE=-2.116453021066D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075088 -1.102319 2 O -0.946655 -0.975138 3 O -0.944850 -0.963531 4 O -0.796566 -0.808407 5 O -0.757999 -0.774284 6 O -0.625959 -0.661276 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512983 -0.471816 10 O -0.497597 -0.525332 11 O -0.495993 -0.488777 12 O -0.471815 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418816 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167643 23 V 0.186960 -0.185792 24 V 0.202050 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228069 29 V 0.232697 -0.216051 30 V 0.238189 -0.227291 31 V 0.240657 -0.235136 32 V 0.240685 -0.176964 33 V 0.242182 -0.231106 34 V 0.247332 -0.211739 Total kinetic energy from orbitals=-2.116453021066D+01 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 -0.000011087 -0.000092922 0.000175603 2 1 0.000055156 0.000036487 0.000072241 3 6 -0.000016382 -0.000211331 -0.000190153 4 1 0.000001715 0.000219769 -0.000015081 5 1 0.000015906 -0.000075226 -0.000233903 6 6 -0.000011156 0.000092910 0.000175586 7 1 0.000055183 -0.000036440 0.000072238 8 6 -0.000016544 0.000211319 -0.000190160 9 1 0.000015846 0.000075231 -0.000233897 10 1 0.000001886 -0.000219766 -0.000015075 11 6 -0.000001544 0.000068591 0.000115734 12 1 0.000008341 -0.000016746 0.000080622 13 1 -0.000052071 -0.000013457 -0.000005058 14 6 -0.000001502 -0.000068585 0.000115747 15 1 -0.000052079 0.000013415 -0.000005058 16 1 0.000008330 0.000016751 0.000080614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233903 RMS 0.000105532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235295 RMS 0.000076865 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.73920976D-05 EMin= 2.82115021D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572902 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R2 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R3 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R4 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R5 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R6 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R8 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R10 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A2 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A3 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A6 1.94579 0.00007 0.00000 0.00220 0.00219 1.94798 A7 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A8 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A9 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A10 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A11 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A13 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A14 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A15 1.94579 0.00007 0.00000 0.00220 0.00219 1.94798 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A18 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A19 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A20 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A21 1.99786 0.00002 0.00000 0.00199 0.00197 1.99983 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A24 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A25 1.99786 0.00002 0.00000 0.00199 0.00197 1.99983 A26 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A27 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 0.25457 0.00001 0.00000 0.00577 0.00577 0.26034 D2 -1.77676 0.00003 0.00000 0.00684 0.00684 -1.76992 D3 2.39733 0.00010 0.00000 0.00650 0.00650 2.40384 D4 -2.88871 0.00007 0.00000 0.00792 0.00792 -2.88078 D5 1.36315 0.00009 0.00000 0.00900 0.00900 1.37214 D6 -0.74595 0.00015 0.00000 0.00866 0.00866 -0.73728 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13979 0.00006 0.00000 0.00230 0.00230 -3.14109 D9 -3.13979 -0.00006 0.00000 -0.00230 -0.00230 3.14109 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.70604 -0.00015 0.00000 -0.00827 -0.00827 0.69777 D12 2.85810 -0.00008 0.00000 -0.00771 -0.00771 2.85039 D13 -1.41780 -0.00008 0.00000 -0.00868 -0.00868 -1.42648 D14 2.86382 -0.00007 0.00000 -0.00773 -0.00774 2.85608 D15 -1.26730 0.00000 0.00000 -0.00717 -0.00718 -1.27448 D16 0.73998 -0.00001 0.00000 -0.00814 -0.00814 0.73184 D17 -1.39486 -0.00008 0.00000 -0.00876 -0.00876 -1.40362 D18 0.75721 -0.00001 0.00000 -0.00820 -0.00820 0.74901 D19 2.76449 -0.00002 0.00000 -0.00917 -0.00917 2.75532 D20 -1.36314 -0.00009 0.00000 -0.00900 -0.00900 -1.37214 D21 2.88871 -0.00007 0.00000 -0.00792 -0.00792 2.88078 D22 0.74595 -0.00015 0.00000 -0.00866 -0.00866 0.73729 D23 1.77676 -0.00003 0.00000 -0.00684 -0.00684 1.76992 D24 -0.25457 -0.00001 0.00000 -0.00577 -0.00577 -0.26034 D25 -2.39733 -0.00010 0.00000 -0.00650 -0.00650 -2.40384 D26 1.41779 0.00008 0.00000 0.00868 0.00868 1.42647 D27 -2.85811 0.00008 0.00000 0.00771 0.00771 -2.85040 D28 -0.70605 0.00015 0.00000 0.00827 0.00827 -0.69778 D29 -2.76450 0.00002 0.00000 0.00917 0.00916 -2.75533 D30 -0.75721 0.00001 0.00000 0.00820 0.00820 -0.74901 D31 1.39485 0.00008 0.00000 0.00876 0.00876 1.40361 D32 -0.73999 0.00001 0.00000 0.00814 0.00814 -0.73185 D33 1.26729 0.00000 0.00000 0.00717 0.00718 1.27447 D34 -2.86383 0.00007 0.00000 0.00773 0.00774 -2.85609 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.14571 -0.00002 0.00000 -0.00036 -0.00036 -2.14607 D37 2.12184 -0.00002 0.00000 0.00056 0.00056 2.12241 D38 -2.12183 0.00002 0.00000 -0.00056 -0.00056 -2.12239 D39 2.01563 0.00000 0.00000 -0.00092 -0.00092 2.01472 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D41 2.14572 0.00002 0.00000 0.00036 0.00036 2.14608 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 -2.01562 0.00000 0.00000 0.00092 0.00092 -2.01471 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021729 0.001800 NO RMS Displacement 0.005726 0.001200 NO Predicted change in Energy=-8.768191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259823 -0.669450 -0.252986 2 1 0 -2.071403 -1.266286 -0.653311 3 6 0 -0.089470 -1.411291 0.323289 4 1 0 -0.102248 -2.474743 0.020406 5 1 0 -0.175376 -1.407021 1.430817 6 6 0 -1.260340 0.668470 -0.253001 7 1 0 -2.072382 1.264670 -0.653338 8 6 0 -0.090561 1.411228 0.323258 9 1 0 -0.176462 1.406914 1.430786 10 1 0 -0.104162 2.474664 0.020353 11 6 0 1.247723 0.771001 -0.090864 12 1 0 1.508566 1.126611 -1.106812 13 1 0 2.046790 1.143984 0.575988 14 6 0 1.248320 -0.770038 -0.090843 15 1 0 2.047672 -1.142384 0.576024 16 1 0 1.509445 -1.125473 -1.106780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084037 0.000000 3 C 1.500716 2.214234 0.000000 4 H 2.161899 2.406623 1.105817 0.000000 5 H 2.134298 2.821049 1.110863 1.770491 0.000000 6 C 1.337920 2.135733 2.455291 3.360910 2.884450 7 H 2.135733 2.530957 3.470808 4.280020 3.883332 8 C 2.455291 3.470808 2.822519 3.897772 3.029259 9 H 2.884450 3.883332 3.029257 4.130611 2.813936 10 H 3.360910 4.280020 3.897773 4.949407 4.130612 11 C 2.896372 3.934906 2.592684 3.517053 3.014052 12 H 3.408640 4.329873 3.322628 4.103059 3.961630 13 H 3.861273 4.927483 3.340193 4.245259 3.489467 14 C 2.515390 3.403409 1.540257 2.177712 2.179016 15 H 3.442447 4.300394 2.168769 2.589604 2.396382 16 H 2.933558 3.612192 2.164097 2.385085 3.058969 6 7 8 9 10 6 C 0.000000 7 H 1.084037 0.000000 8 C 1.500716 2.214235 0.000000 9 H 2.134299 2.821050 1.110863 0.000000 10 H 2.161899 2.406623 1.105817 1.770491 0.000000 11 C 2.515389 3.403408 1.540257 2.179016 2.177712 12 H 2.933553 3.612186 2.164097 3.058970 2.385088 13 H 3.442447 4.300393 2.168769 2.396385 2.589601 14 C 2.896373 3.934908 2.592683 3.014048 3.517054 15 H 3.861271 4.927482 3.340189 3.489457 4.245255 16 H 3.408648 4.329881 3.322631 3.961630 4.103065 11 12 13 14 15 11 C 0.000000 12 H 1.107541 0.000000 13 H 1.105583 1.766862 0.000000 14 C 1.541040 2.167302 2.178462 0.000000 15 H 2.178462 2.875918 2.286368 1.105583 0.000000 16 H 2.167302 2.252084 2.875914 1.107541 1.766862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668952 1.300354 -0.172377 2 1 0 -1.265465 2.137201 -0.517337 3 6 0 -1.411259 0.094264 0.324083 4 1 0 -2.474703 0.127753 0.022755 5 1 0 -1.406969 0.105663 1.434879 6 6 0 0.668968 1.300347 -0.172376 7 1 0 1.265491 2.137186 -0.517334 8 6 0 1.411260 0.094247 0.324085 9 1 0 1.406967 0.105644 1.434881 10 1 0 2.474705 0.127724 0.022760 11 6 0 0.770513 -1.212984 -0.178891 12 1 0 1.126032 -1.405211 -1.210056 13 1 0 1.143174 -2.055140 0.432838 14 6 0 -0.770527 -1.212976 -0.178887 15 1 0 -1.143194 -2.055124 0.432848 16 1 0 -1.126052 -1.405206 -1.210050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128054 4.6016617 2.5870829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5042788393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.177223164584E-02 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9999 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 0.000186035 0.000175292 -0.000031881 2 1 -0.000098509 -0.000024838 0.000100899 3 6 -0.000043864 0.000104929 -0.000047219 4 1 0.000004748 0.000014951 -0.000086226 5 1 -0.000035477 -0.000047877 0.000007227 6 6 0.000186165 -0.000175148 -0.000031863 7 1 -0.000098526 0.000024764 0.000100895 8 6 -0.000043782 -0.000104963 -0.000047221 9 1 -0.000035515 0.000047848 0.000007227 10 1 0.000004759 -0.000014951 -0.000086225 11 6 -0.000045874 -0.000075681 0.000031776 12 1 0.000019729 -0.000005555 -0.000014228 13 1 0.000013169 -0.000024285 0.000039645 14 6 -0.000045935 0.000075647 0.000031779 15 1 0.000013150 0.000024296 0.000039645 16 1 0.000019727 0.000005569 -0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186165 RMS 0.000072197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200679 RMS 0.000042681 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.77D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3252D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36081 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.95547764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81811 -0.81811 Iteration 1 RMS(Cart)= 0.00791299 RMS(Int)= 0.00003164 Iteration 2 RMS(Cart)= 0.00003836 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R2 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R3 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R4 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R5 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R6 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R7 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R10 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 A1 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A2 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A3 2.08821 0.00001 0.00177 0.00073 0.00246 2.09066 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A5 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A6 1.94798 0.00005 0.00179 0.00102 0.00277 1.95075 A7 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A8 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A9 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A10 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A11 2.08821 0.00001 0.00177 0.00073 0.00246 2.09066 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A13 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A14 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A15 1.94798 0.00005 0.00179 0.00102 0.00277 1.95075 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A18 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A19 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A20 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A21 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A24 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A25 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A26 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A27 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 0.26034 0.00006 0.00472 0.00989 0.01461 0.27495 D2 -1.76992 0.00007 0.00560 0.01028 0.01587 -1.75405 D3 2.40384 0.00007 0.00532 0.00913 0.01446 2.41829 D4 -2.88078 0.00002 0.00648 0.00399 0.01048 -2.87030 D5 1.37214 0.00004 0.00736 0.00438 0.01175 1.38389 D6 -0.73728 0.00004 0.00709 0.00323 0.01033 -0.72696 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14109 -0.00004 0.00188 -0.00629 -0.00441 3.13769 D9 3.14109 0.00004 -0.00188 0.00629 0.00441 -3.13769 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.69777 -0.00004 -0.00677 -0.00309 -0.00987 0.68791 D12 2.85039 -0.00004 -0.00631 -0.00369 -0.01000 2.84039 D13 -1.42648 -0.00002 -0.00710 -0.00344 -0.01054 -1.43702 D14 2.85608 -0.00004 -0.00633 -0.00402 -0.01036 2.84573 D15 -1.27448 -0.00003 -0.00587 -0.00462 -0.01049 -1.28497 D16 0.73184 -0.00001 -0.00666 -0.00437 -0.01103 0.72081 D17 -1.40362 -0.00003 -0.00717 -0.00391 -0.01108 -1.41469 D18 0.74901 -0.00002 -0.00671 -0.00451 -0.01121 0.73779 D19 2.75532 0.00000 -0.00750 -0.00426 -0.01175 2.74357 D20 -1.37214 -0.00004 -0.00736 -0.00438 -0.01175 -1.38389 D21 2.88078 -0.00002 -0.00648 -0.00399 -0.01048 2.87030 D22 0.73729 -0.00004 -0.00709 -0.00323 -0.01033 0.72696 D23 1.76992 -0.00007 -0.00560 -0.01028 -0.01587 1.75405 D24 -0.26034 -0.00006 -0.00472 -0.00989 -0.01461 -0.27495 D25 -2.40384 -0.00007 -0.00532 -0.00913 -0.01446 -2.41829 D26 1.42647 0.00002 0.00710 0.00344 0.01054 1.43701 D27 -2.85040 0.00004 0.00631 0.00369 0.01000 -2.84040 D28 -0.69778 0.00004 0.00677 0.00309 0.00987 -0.68791 D29 -2.75533 0.00000 0.00750 0.00426 0.01175 -2.74358 D30 -0.74901 0.00002 0.00671 0.00451 0.01121 -0.73780 D31 1.40361 0.00003 0.00717 0.00391 0.01108 1.41468 D32 -0.73185 0.00001 0.00666 0.00437 0.01103 -0.72081 D33 1.27447 0.00003 0.00587 0.00462 0.01049 1.28496 D34 -2.85609 0.00004 0.00633 0.00402 0.01036 -2.84574 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.14607 0.00000 -0.00029 0.00030 0.00001 -2.14606 D37 2.12241 0.00000 0.00046 0.00063 0.00109 2.12350 D38 -2.12239 0.00000 -0.00046 -0.00063 -0.00109 -2.12348 D39 2.01472 0.00000 -0.00075 -0.00033 -0.00108 2.01364 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D41 2.14608 0.00000 0.00029 -0.00030 -0.00001 2.14607 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 -2.01471 0.00000 0.00075 0.00033 0.00108 -2.01363 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029356 0.001800 NO RMS Displacement 0.007908 0.001200 NO Predicted change in Energy=-6.964891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260897 -0.669296 -0.249911 2 1 0 -2.077330 -1.265063 -0.642093 3 6 0 -0.089086 -1.414120 0.318339 4 1 0 -0.101520 -2.474383 0.004871 5 1 0 -0.175169 -1.421133 1.425702 6 6 0 -1.261415 0.668316 -0.249925 7 1 0 -2.078309 1.263442 -0.642120 8 6 0 -0.090179 1.414057 0.318308 9 1 0 -0.176265 1.421026 1.425671 10 1 0 -0.103435 2.474304 0.004819 11 6 0 1.248582 0.770824 -0.088904 12 1 0 1.515482 1.125728 -1.103517 13 1 0 2.044705 1.142888 0.582040 14 6 0 1.249179 -0.769860 -0.088883 15 1 0 2.045586 -1.141288 0.582076 16 1 0 1.516360 -1.124584 -1.103485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084116 0.000000 3 C 1.500271 2.213089 0.000000 4 H 2.160418 2.405170 1.105700 0.000000 5 H 2.133482 2.813957 1.110726 1.770175 0.000000 6 C 1.337612 2.134823 2.456383 3.359587 2.890234 7 H 2.134823 2.528506 3.471142 4.277572 3.886486 8 C 2.456382 3.471142 2.828177 3.901068 3.044971 9 H 2.890234 3.886486 3.044969 4.147104 2.842160 10 H 3.359587 4.277572 3.901069 4.948687 4.147105 11 C 2.897819 3.938597 2.594067 3.516097 3.020890 12 H 3.414533 4.340172 3.323723 4.099270 3.967587 13 H 3.860461 4.928276 3.340791 4.245474 3.494825 14 C 2.517246 3.408362 1.540082 2.176827 2.178736 15 H 3.442064 4.302598 2.168137 2.592368 2.392021 16 H 2.940924 3.625910 2.163994 2.380745 3.057122 6 7 8 9 10 6 C 0.000000 7 H 1.084116 0.000000 8 C 1.500271 2.213089 0.000000 9 H 2.133482 2.813958 1.110726 0.000000 10 H 2.160418 2.405170 1.105700 1.770175 0.000000 11 C 2.517245 3.408361 1.540082 2.178736 2.176827 12 H 2.940918 3.625904 2.163993 3.057123 2.380747 13 H 3.442065 4.302597 2.168137 2.392025 2.592365 14 C 2.897821 3.938599 2.594066 3.020885 3.516098 15 H 3.860459 4.928274 3.340787 3.494815 4.245470 16 H 3.414540 4.340181 3.323727 3.967586 4.099276 11 12 13 14 15 11 C 0.000000 12 H 1.107534 0.000000 13 H 1.105626 1.766769 0.000000 14 C 1.540685 2.166484 2.177522 0.000000 15 H 2.177522 2.874299 2.284176 1.105626 0.000000 16 H 2.166484 2.250312 2.874295 1.107534 1.766769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668798 1.301119 -0.170319 2 1 0 -1.264239 2.141984 -0.507518 3 6 0 -1.414088 0.094513 0.319024 4 1 0 -2.474342 0.128113 0.007086 5 1 0 -1.421081 0.107014 1.429659 6 6 0 0.668814 1.301111 -0.170318 7 1 0 1.264266 2.141969 -0.507516 8 6 0 1.414089 0.094496 0.319026 9 1 0 1.421079 0.106994 1.429660 10 1 0 2.474344 0.128083 0.007090 11 6 0 0.770335 -1.214079 -0.176013 12 1 0 1.125146 -1.413284 -1.206090 13 1 0 1.142078 -2.053067 0.440684 14 6 0 -0.770349 -1.214071 -0.176010 15 1 0 -1.142098 -2.053052 0.440693 16 1 0 -1.125166 -1.413278 -1.206084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100475 4.6013670 2.5814644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4775894944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.177977945208E-02 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 0.9999 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 0.000029287 0.000033390 0.000037342 2 1 -0.000093500 -0.000069388 -0.000041267 3 6 0.000089467 0.000154774 -0.000018070 4 1 0.000029326 -0.000153488 -0.000080671 5 1 -0.000050127 -0.000002663 0.000103241 6 6 0.000029326 -0.000033365 0.000037311 7 1 -0.000093555 0.000069312 -0.000041267 8 6 0.000089585 -0.000154705 -0.000018062 9 1 -0.000050128 0.000002625 0.000103239 10 1 0.000029207 0.000153509 -0.000080673 11 6 -0.000054462 0.000017512 0.000005539 12 1 -0.000003655 0.000033235 -0.000047496 13 1 0.000053642 0.000024734 0.000041396 14 6 -0.000054445 -0.000017556 0.000005536 15 1 0.000053660 -0.000024690 0.000041395 16 1 -0.000003629 -0.000033237 -0.000047493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154774 RMS 0.000066738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169721 RMS 0.000042023 Search for a local minimum. Step number 3 out of a maximum of 99 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= -7.55D-06 DEPred=-6.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9499D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28577 0.30489 Eigenvalues --- 0.32020 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37238 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96520974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06457 -0.00600 -0.05857 Iteration 1 RMS(Cart)= 0.00132616 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R2 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R3 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R4 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R5 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R6 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R7 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R8 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A2 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A3 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A4 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A6 1.95075 0.00002 0.00031 0.00020 0.00051 1.95126 A7 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A8 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A9 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A10 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A11 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A12 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A13 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A14 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A15 1.95075 0.00002 0.00031 0.00020 0.00051 1.95126 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A18 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A19 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A20 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A21 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A25 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A26 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A29 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 0.27495 0.00002 0.00128 0.00090 0.00218 0.27713 D2 -1.75405 0.00002 0.00143 0.00089 0.00232 -1.75173 D3 2.41829 -0.00001 0.00131 0.00038 0.00170 2.41999 D4 -2.87030 0.00003 0.00114 0.00107 0.00222 -2.86809 D5 1.38389 0.00003 0.00129 0.00107 0.00235 1.38624 D6 -0.72696 0.00000 0.00117 0.00055 0.00173 -0.72523 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13769 0.00001 -0.00015 0.00019 0.00004 3.13773 D9 -3.13769 -0.00001 0.00015 -0.00019 -0.00004 -3.13773 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.68791 0.00000 -0.00112 -0.00051 -0.00163 0.68628 D12 2.84039 0.00000 -0.00110 -0.00032 -0.00142 2.83897 D13 -1.43702 0.00000 -0.00119 -0.00044 -0.00163 -1.43865 D14 2.84573 0.00000 -0.00112 -0.00080 -0.00192 2.84381 D15 -1.28497 0.00000 -0.00110 -0.00061 -0.00171 -1.28668 D16 0.72081 -0.00001 -0.00119 -0.00073 -0.00192 0.71888 D17 -1.41469 0.00001 -0.00123 -0.00066 -0.00189 -1.41658 D18 0.73779 0.00001 -0.00120 -0.00047 -0.00168 0.73612 D19 2.74357 0.00000 -0.00130 -0.00059 -0.00189 2.74168 D20 -1.38389 -0.00003 -0.00129 -0.00107 -0.00235 -1.38624 D21 2.87030 -0.00003 -0.00114 -0.00107 -0.00222 2.86809 D22 0.72696 0.00000 -0.00117 -0.00055 -0.00173 0.72523 D23 1.75405 -0.00002 -0.00143 -0.00089 -0.00232 1.75173 D24 -0.27495 -0.00002 -0.00128 -0.00090 -0.00218 -0.27713 D25 -2.41829 0.00001 -0.00131 -0.00038 -0.00170 -2.41999 D26 1.43701 0.00000 0.00119 0.00044 0.00163 1.43864 D27 -2.84040 0.00000 0.00110 0.00032 0.00142 -2.83898 D28 -0.68791 0.00000 0.00112 0.00051 0.00163 -0.68628 D29 -2.74358 0.00000 0.00130 0.00059 0.00189 -2.74169 D30 -0.73780 -0.00001 0.00120 0.00047 0.00168 -0.73613 D31 1.41468 -0.00001 0.00123 0.00066 0.00189 1.41657 D32 -0.72081 0.00001 0.00119 0.00073 0.00192 -0.71889 D33 1.28496 0.00000 0.00110 0.00061 0.00171 1.28667 D34 -2.84574 0.00000 0.00112 0.00080 0.00192 -2.84382 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.14606 0.00000 -0.00002 -0.00019 -0.00021 -2.14627 D37 2.12350 -0.00001 0.00010 -0.00024 -0.00014 2.12336 D38 -2.12348 0.00001 -0.00010 0.00024 0.00014 -2.12334 D39 2.01364 0.00001 -0.00012 0.00005 -0.00007 2.01357 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D41 2.14607 0.00000 0.00002 0.00019 0.00021 2.14628 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 -2.01363 -0.00001 0.00012 -0.00005 0.00007 -2.01356 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.280217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261206 -0.669318 -0.249180 2 1 0 -2.078289 -1.265044 -0.640603 3 6 0 -0.088956 -1.414645 0.317689 4 1 0 -0.101029 -2.474534 0.002036 5 1 0 -0.175365 -1.423764 1.425165 6 6 0 -1.261724 0.668337 -0.249194 7 1 0 -2.079267 1.263423 -0.640630 8 6 0 -0.090050 1.414582 0.317658 9 1 0 -0.176464 1.423657 1.425134 10 1 0 -0.102943 2.474455 0.001984 11 6 0 1.248741 0.770862 -0.088493 12 1 0 1.516264 1.125766 -1.103032 13 1 0 2.044607 1.142942 0.582944 14 6 0 1.249338 -0.769898 -0.088472 15 1 0 2.045488 -1.141343 0.582980 16 1 0 1.517142 -1.124622 -1.103000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084309 0.000000 3 C 1.500341 2.213176 0.000000 4 H 2.160538 2.405288 1.105960 0.000000 5 H 2.133464 2.813131 1.110879 1.770576 0.000000 6 C 1.337656 2.134934 2.456737 3.359757 2.891460 7 H 2.134934 2.528467 3.471564 4.277706 3.887586 8 C 2.456737 3.471564 2.829228 3.901918 3.047960 9 H 2.891459 3.887585 3.047958 4.150517 2.847421 10 H 3.359758 4.277706 3.901918 4.948990 4.150518 11 C 2.898237 3.939400 2.594390 3.516059 3.022519 12 H 3.415514 4.341731 3.323984 4.098655 3.969067 13 H 3.860715 4.928868 3.341213 4.245862 3.496512 14 C 2.517693 3.409270 1.540032 2.176572 2.179086 15 H 3.442314 4.303254 2.168162 2.592765 2.391909 16 H 2.942028 3.627761 2.163798 2.379463 3.057071 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213177 0.000000 9 H 2.133464 2.813132 1.110879 0.000000 10 H 2.160538 2.405288 1.105960 1.770576 0.000000 11 C 2.517692 3.409268 1.540032 2.179086 2.176572 12 H 2.942023 3.627755 2.163798 3.057072 2.379465 13 H 3.442315 4.303253 2.168162 2.391912 2.592762 14 C 2.898238 3.939401 2.594389 3.022515 3.516059 15 H 3.860713 4.928867 3.341208 3.496501 4.245858 16 H 3.415521 4.341739 3.323988 3.969066 4.098661 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540760 2.166592 2.177661 0.000000 15 H 2.177661 2.874456 2.284285 1.105746 0.000000 16 H 2.166592 2.250388 2.874452 1.107617 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668821 1.301356 -0.169867 2 1 0 -1.264222 2.142769 -0.506388 3 6 0 -1.414613 0.094475 0.318247 4 1 0 -2.474494 0.127812 0.004098 5 1 0 -1.423712 0.107458 1.429013 6 6 0 0.668835 1.301349 -0.169866 7 1 0 1.264245 2.142756 -0.506386 8 6 0 1.414614 0.094460 0.318248 9 1 0 1.423709 0.107440 1.429014 10 1 0 2.474496 0.127786 0.004103 11 6 0 0.770373 -1.214288 -0.175543 12 1 0 1.125185 -1.414269 -1.205559 13 1 0 1.142134 -2.052962 0.441786 14 6 0 -0.770386 -1.214281 -0.175540 15 1 0 -1.142151 -2.052948 0.441795 16 1 0 -1.125203 -1.414265 -1.205553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088532 4.6008558 2.5802371 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656782772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.178023347874E-02 A.U. after 8 cycles NFock= 7 Conv=0.98D-08 -V/T= 0.9999 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 0.000050457 0.000060810 0.000013141 2 1 -0.000024780 -0.000017068 -0.000001880 3 6 0.000017325 0.000095163 -0.000000584 4 1 0.000002458 -0.000051303 -0.000024198 5 1 -0.000019073 0.000004937 0.000014327 6 6 0.000050485 -0.000060768 0.000013177 7 1 -0.000024790 0.000017048 -0.000001883 8 6 0.000017400 -0.000095148 -0.000000585 9 1 -0.000019068 -0.000004950 0.000014327 10 1 0.000002418 0.000051304 -0.000024199 11 6 -0.000037762 -0.000024991 0.000007981 12 1 0.000002377 0.000003558 -0.000015743 13 1 0.000008979 -0.000004308 0.000006934 14 6 -0.000037781 0.000024960 0.000007983 15 1 0.000008973 0.000004316 0.000006938 16 1 0.000002381 -0.000003559 -0.000015738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095163 RMS 0.000030974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067748 RMS 0.000016177 Search for a local minimum. Step number 4 out of a maximum of 99 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 4 DE= -4.54D-07 DEPred=-4.28D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27429 0.28299 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34539 0.35495 Eigenvalues --- 0.35965 0.58165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33169366D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14555 -0.08961 -0.14298 0.08704 Iteration 1 RMS(Cart)= 0.00016688 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R2 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R3 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R4 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R5 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R6 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R7 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R12 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 A1 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A2 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A3 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93870 A5 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A6 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A7 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A8 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A9 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A10 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A11 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A12 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A14 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93870 A15 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A18 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A19 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A20 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A21 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A24 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A25 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A26 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A27 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89688 0.00001 0.00001 0.00000 0.00000 1.89689 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 0.27713 0.00000 0.00063 -0.00014 0.00049 0.27762 D2 -1.75173 0.00001 0.00063 -0.00010 0.00053 -1.75120 D3 2.41999 0.00000 0.00049 -0.00013 0.00036 2.42035 D4 -2.86809 0.00000 0.00022 0.00004 0.00026 -2.86782 D5 1.38624 0.00000 0.00022 0.00008 0.00030 1.38654 D6 -0.72523 -0.00001 0.00008 0.00005 0.00013 -0.72510 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13773 -0.00001 -0.00044 0.00020 -0.00024 3.13748 D9 -3.13773 0.00001 0.00044 -0.00020 0.00024 -3.13748 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.68628 0.00001 -0.00007 -0.00005 -0.00011 0.68616 D12 2.83897 0.00000 -0.00010 -0.00006 -0.00016 2.83881 D13 -1.43865 0.00000 -0.00007 -0.00004 -0.00011 -1.43876 D14 2.84381 0.00000 -0.00019 -0.00003 -0.00021 2.84360 D15 -1.28668 -0.00001 -0.00021 -0.00004 -0.00026 -1.28694 D16 0.71888 0.00000 -0.00019 -0.00002 -0.00021 0.71867 D17 -1.41658 0.00001 -0.00013 0.00005 -0.00008 -1.41666 D18 0.73612 0.00000 -0.00016 0.00003 -0.00013 0.73599 D19 2.74168 0.00001 -0.00013 0.00005 -0.00008 2.74160 D20 -1.38624 0.00000 -0.00022 -0.00008 -0.00030 -1.38654 D21 2.86809 0.00000 -0.00022 -0.00004 -0.00026 2.86783 D22 0.72523 0.00001 -0.00008 -0.00005 -0.00013 0.72510 D23 1.75173 -0.00001 -0.00063 0.00010 -0.00053 1.75121 D24 -0.27713 0.00000 -0.00063 0.00014 -0.00049 -0.27762 D25 -2.41999 0.00000 -0.00049 0.00013 -0.00036 -2.42034 D26 1.43864 0.00000 0.00007 0.00004 0.00011 1.43875 D27 -2.83898 0.00000 0.00010 0.00006 0.00016 -2.83882 D28 -0.68628 -0.00001 0.00007 0.00005 0.00011 -0.68617 D29 -2.74169 -0.00001 0.00013 -0.00005 0.00008 -2.74161 D30 -0.73613 0.00000 0.00016 -0.00003 0.00013 -0.73600 D31 1.41657 -0.00001 0.00013 -0.00005 0.00008 1.41665 D32 -0.71889 0.00000 0.00019 0.00002 0.00021 -0.71868 D33 1.28667 0.00001 0.00021 0.00004 0.00026 1.28693 D34 -2.84382 0.00000 0.00019 0.00002 0.00021 -2.84361 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.14627 0.00000 0.00000 -0.00001 -0.00001 -2.14628 D37 2.12336 0.00000 -0.00001 0.00000 -0.00001 2.12334 D38 -2.12334 0.00000 0.00001 0.00000 0.00001 -2.12333 D39 2.01357 0.00000 0.00001 -0.00001 0.00000 2.01357 D40 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D41 2.14628 0.00000 0.00000 0.00001 0.00001 2.14629 D42 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D43 -2.01356 0.00000 -0.00001 0.00001 0.00000 -2.01356 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.683544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3377 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.106 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.1109 -DE/DX = 0.0 ! ! R6 R(3,14) 1.54 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.8868 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.306 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.8069 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.0826 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6613 -DE/DX = 0.0 ! ! A6 A(1,3,14) 111.7988 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0109 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.5988 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5093 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.306 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.8068 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8868 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6613 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0826 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.7988 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0109 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5093 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5988 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.518 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.9599 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7289 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6835 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(3,14,11) 114.7289 -DE/DX = 0.0 ! ! A26 A(3,14,15) 108.9599 -DE/DX = 0.0 ! ! A27 A(3,14,16) 108.518 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6835 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 15.8784 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -100.3667 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 138.6552 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -164.3292 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 79.4257 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -41.5524 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7785 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.7784 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 39.3207 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 162.661 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -82.4285 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 162.9382 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -73.7215 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 41.189 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -81.1639 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 42.1764 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 157.0869 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -79.4256 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 164.3293 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 41.5525 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3668 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8783 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.655 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 82.428 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -162.6615 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.3211 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -157.0874 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -42.1769 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.1635 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -41.1895 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 73.721 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -162.9386 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0003 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.9721 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 121.6593 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -121.6586 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.369 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0003 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 122.9727 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0003 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261206 -0.669318 -0.249180 2 1 0 -2.078289 -1.265044 -0.640603 3 6 0 -0.088956 -1.414645 0.317689 4 1 0 -0.101029 -2.474534 0.002036 5 1 0 -0.175365 -1.423764 1.425165 6 6 0 -1.261724 0.668337 -0.249194 7 1 0 -2.079267 1.263423 -0.640630 8 6 0 -0.090050 1.414582 0.317658 9 1 0 -0.176464 1.423657 1.425134 10 1 0 -0.102943 2.474455 0.001984 11 6 0 1.248741 0.770862 -0.088493 12 1 0 1.516264 1.125766 -1.103032 13 1 0 2.044607 1.142942 0.582944 14 6 0 1.249338 -0.769898 -0.088472 15 1 0 2.045488 -1.141343 0.582980 16 1 0 1.517142 -1.124622 -1.103000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084309 0.000000 3 C 1.500341 2.213176 0.000000 4 H 2.160538 2.405288 1.105960 0.000000 5 H 2.133464 2.813131 1.110879 1.770576 0.000000 6 C 1.337656 2.134934 2.456737 3.359757 2.891460 7 H 2.134934 2.528467 3.471564 4.277706 3.887586 8 C 2.456737 3.471564 2.829228 3.901918 3.047960 9 H 2.891459 3.887585 3.047958 4.150517 2.847421 10 H 3.359758 4.277706 3.901918 4.948990 4.150518 11 C 2.898237 3.939400 2.594390 3.516059 3.022519 12 H 3.415514 4.341731 3.323984 4.098655 3.969067 13 H 3.860715 4.928868 3.341213 4.245862 3.496512 14 C 2.517693 3.409270 1.540032 2.176572 2.179086 15 H 3.442314 4.303254 2.168162 2.592765 2.391909 16 H 2.942028 3.627761 2.163798 2.379463 3.057071 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213177 0.000000 9 H 2.133464 2.813132 1.110879 0.000000 10 H 2.160538 2.405288 1.105960 1.770576 0.000000 11 C 2.517692 3.409268 1.540032 2.179086 2.176572 12 H 2.942023 3.627755 2.163798 3.057072 2.379465 13 H 3.442315 4.303253 2.168162 2.391912 2.592762 14 C 2.898238 3.939401 2.594389 3.022515 3.516059 15 H 3.860713 4.928867 3.341208 3.496501 4.245858 16 H 3.415521 4.341739 3.323988 3.969066 4.098661 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540760 2.166592 2.177661 0.000000 15 H 2.177661 2.874456 2.284285 1.105746 0.000000 16 H 2.166592 2.250388 2.874452 1.107617 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668821 1.301356 -0.169867 2 1 0 -1.264222 2.142769 -0.506388 3 6 0 -1.414613 0.094475 0.318247 4 1 0 -2.474494 0.127812 0.004098 5 1 0 -1.423712 0.107458 1.429013 6 6 0 0.668835 1.301349 -0.169866 7 1 0 1.264245 2.142756 -0.506386 8 6 0 1.414614 0.094460 0.318248 9 1 0 1.423709 0.107440 1.429014 10 1 0 2.474496 0.127786 0.004103 11 6 0 0.770373 -1.214288 -0.175543 12 1 0 1.125185 -1.414269 -1.205559 13 1 0 1.142134 -2.052962 0.441786 14 6 0 -0.770386 -1.214281 -0.175540 15 1 0 -1.142151 -2.052948 0.441795 16 1 0 -1.125203 -1.414265 -1.205553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088532 4.6008558 2.5802371 ********************************************************************** 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) Virtual (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35188 0.19879 0.43324 -0.20258 0.28111 2 1PX 0.07194 -0.15575 0.13511 -0.20382 -0.20604 3 1PY -0.09513 -0.07842 0.05040 -0.16644 0.01370 4 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 5 2 H 1S 0.10934 0.10022 0.18334 -0.11820 0.20147 6 3 C 1S 0.35646 0.46430 0.01534 0.36646 0.07363 7 1PX 0.09267 -0.02195 0.02418 -0.11416 -0.00737 8 1PY -0.00581 -0.00880 0.18618 0.01412 0.27943 9 1PZ -0.03727 -0.02468 -0.00129 0.08373 0.01300 10 4 H 1S 0.12784 0.22542 -0.00167 0.21368 0.04001 11 5 H 1S 0.14654 0.19401 0.00660 0.21340 0.04099 12 6 C 1S 0.35188 -0.19879 0.43324 -0.20258 -0.28111 13 1PX -0.07194 -0.15575 -0.13511 0.20382 -0.20604 14 1PY -0.09512 0.07842 0.05041 -0.16644 -0.01370 15 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 16 7 H 1S 0.10934 -0.10022 0.18334 -0.11820 -0.20147 17 8 C 1S 0.35647 -0.46430 0.01534 0.36646 -0.07363 18 1PX -0.09267 -0.02195 -0.02418 0.11416 -0.00738 19 1PY -0.00581 0.00880 0.18618 0.01412 -0.27943 20 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 21 9 H 1S 0.14654 -0.19401 0.00660 0.21340 -0.04099 22 10 H 1S 0.12784 -0.22542 -0.00167 0.21368 -0.04001 23 11 C 1S 0.35636 -0.24376 -0.38381 -0.19728 0.34951 24 1PX -0.04847 -0.14709 0.07131 0.14549 0.18697 25 1PY 0.07674 -0.07745 0.06883 0.15984 -0.06297 26 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00554 27 12 H 1S 0.14210 -0.11448 -0.17206 -0.12809 0.20122 28 13 H 1S 0.13565 -0.11428 -0.18867 -0.10174 0.22130 29 14 C 1S 0.35636 0.24376 -0.38381 -0.19728 -0.34951 30 1PX 0.04847 -0.14709 -0.07131 -0.14549 0.18697 31 1PY 0.07674 0.07745 0.06883 0.15984 0.06297 32 1PZ 0.02014 0.02737 0.00587 0.09191 0.00554 33 15 H 1S 0.13565 0.11429 -0.18866 -0.10174 -0.22130 34 16 H 1S 0.14210 0.11448 -0.17206 -0.12809 -0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.26386 0.02196 0.01147 0.01729 0.08312 2 1PX 0.17546 -0.23104 0.07573 -0.28007 -0.03435 3 1PY -0.11921 0.29525 0.19253 -0.08330 0.07500 4 1PZ 0.07906 -0.13941 0.07342 0.21881 0.04504 5 2 H 1S -0.27119 0.27293 0.06108 0.02867 0.09395 6 3 C 1S 0.21254 0.02340 -0.01945 -0.01641 -0.03688 7 1PX -0.12826 -0.33688 -0.01082 0.03942 0.25711 8 1PY -0.06617 0.00962 -0.06072 0.39728 0.00596 9 1PZ 0.22485 -0.06067 0.30976 0.14628 0.37336 10 4 H 1S 0.13701 0.23884 -0.06265 -0.05719 -0.28494 11 5 H 1S 0.24223 -0.02477 0.20191 0.10220 0.25021 12 6 C 1S 0.26386 0.02196 0.01148 0.01730 -0.08312 13 1PX 0.17547 0.23104 -0.07573 0.28007 -0.03434 14 1PY 0.11920 0.29525 0.19254 -0.08330 -0.07500 15 1PZ -0.07906 -0.13941 0.07342 0.21881 -0.04504 16 7 H 1S 0.27119 0.27293 0.06109 0.02867 -0.09395 17 8 C 1S -0.21254 0.02341 -0.01946 -0.01641 0.03688 18 1PX -0.12825 0.33688 0.01081 -0.03942 0.25711 19 1PY 0.06617 0.00962 -0.06072 0.39728 -0.00596 20 1PZ -0.22485 -0.06066 0.30975 0.14628 -0.37336 21 9 H 1S -0.24223 -0.02476 0.20191 0.10220 -0.25021 22 10 H 1S -0.13701 0.23884 -0.06265 -0.05719 0.28494 23 11 C 1S 0.18457 -0.00171 0.00426 -0.00725 -0.05838 24 1PX 0.07745 0.16895 -0.01287 -0.28527 -0.00063 25 1PY -0.10951 -0.16954 -0.20870 -0.24022 0.13719 26 1PZ -0.11181 -0.10107 0.38364 -0.16279 -0.22344 27 12 H 1S 0.18236 0.12094 -0.21741 0.07188 0.10557 28 13 H 1S 0.11732 0.08625 0.25482 -0.00692 -0.20354 29 14 C 1S -0.18457 -0.00171 0.00426 -0.00725 0.05839 30 1PX 0.07745 -0.16895 0.01287 0.28527 -0.00062 31 1PY 0.10951 -0.16954 -0.20870 -0.24023 -0.13719 32 1PZ 0.11181 -0.10107 0.38364 -0.16279 0.22344 33 15 H 1S -0.11732 0.08625 0.25482 -0.00692 0.20354 34 16 H 1S -0.18235 0.12094 -0.21741 0.07188 -0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.02870 0.03643 -0.06265 -0.01258 0.01288 2 1PX -0.34775 0.00349 0.09858 0.00106 -0.26340 3 1PY 0.10839 -0.27832 0.28675 -0.15491 0.01533 4 1PZ -0.15629 0.08457 0.05330 0.12727 0.08853 5 2 H 1S 0.23084 -0.17450 0.07921 -0.14813 0.12157 6 3 C 1S 0.01329 0.09728 0.00589 -0.02358 -0.00279 7 1PX 0.13169 0.43203 0.00081 -0.02633 0.32955 8 1PY -0.06226 0.00542 -0.17509 0.34462 -0.03019 9 1PZ -0.11135 -0.13577 0.31438 0.17281 0.03552 10 4 H 1S -0.06473 -0.24174 -0.06887 -0.02358 -0.27713 11 5 H 1S -0.07749 -0.05464 0.24649 0.13166 0.02975 12 6 C 1S -0.02870 -0.03643 -0.06265 0.01257 0.01288 13 1PX 0.34775 0.00349 -0.09858 0.00105 0.26340 14 1PY 0.10838 0.27832 0.28675 0.15491 0.01533 15 1PZ -0.15629 -0.08457 0.05330 -0.12727 0.08852 16 7 H 1S 0.23084 0.17450 0.07921 0.14813 0.12158 17 8 C 1S 0.01329 -0.09728 0.00589 0.02358 -0.00279 18 1PX -0.13170 0.43203 -0.00081 -0.02632 -0.32956 19 1PY -0.06226 -0.00542 -0.17509 -0.34462 -0.03020 20 1PZ -0.11134 0.13577 0.31437 -0.17281 0.03551 21 9 H 1S -0.07749 0.05464 0.24649 -0.13166 0.02974 22 10 H 1S -0.06473 0.24174 -0.06886 0.02359 -0.27713 23 11 C 1S 0.07631 -0.04095 0.02847 0.00110 -0.01845 24 1PX -0.29985 0.00483 -0.10522 0.02829 0.44148 25 1PY 0.24700 -0.27682 0.20710 0.24333 0.03267 26 1PZ 0.19556 0.04923 -0.25164 0.34973 -0.02810 27 12 H 1S -0.20168 -0.01625 0.14496 -0.29552 0.12440 28 13 H 1S -0.09556 0.16304 -0.24676 0.01676 0.08097 29 14 C 1S 0.07631 0.04095 0.02847 -0.00110 -0.01845 30 1PX 0.29985 0.00484 0.10522 0.02830 -0.44147 31 1PY 0.24700 0.27682 0.20710 -0.24334 0.03267 32 1PZ 0.19556 -0.04923 -0.25164 -0.34973 -0.02811 33 15 H 1S -0.09556 -0.16304 -0.24676 -0.01677 0.08097 34 16 H 1S -0.20168 0.01625 0.14496 0.29552 0.12441 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01651 0.00419 0.00475 -0.08014 -0.05218 2 1PX 0.02388 0.01125 -0.00156 0.07913 0.13542 3 1PY 0.25937 0.22783 0.25099 0.19628 0.09413 4 1PZ -0.08384 0.59320 0.64115 -0.10658 0.01804 5 2 H 1S 0.18530 -0.01127 -0.00541 -0.13016 0.07465 6 3 C 1S -0.01460 -0.00831 -0.01452 -0.06337 0.08409 7 1PX 0.01001 -0.04316 -0.01589 -0.05868 0.19136 8 1PY -0.24045 -0.04444 0.01454 0.47983 -0.04925 9 1PZ 0.20880 -0.18216 -0.00403 0.04523 -0.08194 10 4 H 1S -0.07313 0.08339 0.03463 -0.01504 0.15981 11 5 H 1S 0.16773 -0.18435 -0.11202 -0.00162 0.01459 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 0.05218 13 1PX 0.02387 -0.01124 -0.00157 -0.07912 0.13542 14 1PY -0.25937 0.22783 -0.25099 0.19628 -0.09413 15 1PZ 0.08384 0.59320 -0.64115 -0.10658 -0.01804 16 7 H 1S -0.18530 -0.01127 0.00541 -0.13016 -0.07465 17 8 C 1S 0.01460 -0.00831 0.01452 -0.06337 -0.08409 18 1PX 0.01001 0.04316 -0.01589 0.05869 0.19136 19 1PY 0.24045 -0.04444 -0.01454 0.47983 0.04925 20 1PZ -0.20880 -0.18216 0.00403 0.04523 0.08194 21 9 H 1S -0.16773 -0.18435 0.11202 -0.00162 -0.01459 22 10 H 1S 0.07313 0.08339 -0.03463 -0.01504 -0.15981 23 11 C 1S -0.00985 0.05004 -0.03815 0.11921 -0.14090 24 1PX -0.01349 0.00330 -0.05051 0.10688 0.59158 25 1PY -0.24076 0.10044 -0.07814 0.34718 0.08200 26 1PZ 0.27835 0.05949 -0.03008 0.12197 0.02992 27 12 H 1S -0.19561 -0.04041 0.00772 0.07914 -0.05659 28 13 H 1S 0.28519 -0.01136 0.01892 0.11494 -0.07039 29 14 C 1S 0.00985 0.05004 0.03815 0.11921 0.14090 30 1PX -0.01348 -0.00330 -0.05051 -0.10688 0.59158 31 1PY 0.24076 0.10044 0.07814 0.34718 -0.08201 32 1PZ -0.27835 0.05949 0.03008 0.12197 -0.02992 33 15 H 1S -0.28519 -0.01136 -0.01892 0.11494 0.07039 34 16 H 1S 0.19560 -0.04041 -0.00772 0.07914 0.05659 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.17019 -0.15861 -0.07398 -0.05218 0.11731 2 1PX 0.12875 0.20207 0.29184 0.03368 0.18293 3 1PY 0.31410 0.19913 0.14506 0.05137 -0.09996 4 1PZ -0.09557 -0.13981 0.00372 -0.03646 -0.03567 5 2 H 1S -0.08693 0.05462 0.13785 0.00770 0.06894 6 3 C 1S 0.24775 -0.01601 0.17358 0.05480 -0.03044 7 1PX 0.31418 0.02033 0.25494 0.20016 0.20703 8 1PY 0.08672 0.48036 -0.00032 0.04200 -0.00589 9 1PZ -0.27828 -0.00226 -0.22548 0.12363 0.31969 10 4 H 1S 0.03525 0.02094 0.04014 0.19860 0.32309 11 5 H 1S 0.12122 0.01618 0.11440 -0.18842 -0.31383 12 6 C 1S -0.17019 0.15861 0.07398 -0.05218 -0.11731 13 1PX -0.12875 0.20207 0.29184 -0.03368 0.18293 14 1PY 0.31410 -0.19913 -0.14506 0.05137 0.09996 15 1PZ -0.09557 0.13981 -0.00372 -0.03646 0.03567 16 7 H 1S -0.08693 -0.05463 -0.13785 0.00771 -0.06894 17 8 C 1S 0.24775 0.01601 -0.17358 0.05480 0.03043 18 1PX -0.31418 0.02033 0.25494 -0.20016 0.20703 19 1PY 0.08672 -0.48036 0.00032 0.04201 0.00588 20 1PZ -0.27828 0.00226 0.22548 0.12362 -0.31969 21 9 H 1S 0.12122 -0.01618 -0.11440 -0.18841 0.31383 22 10 H 1S 0.03525 -0.02094 -0.04013 0.19860 -0.32309 23 11 C 1S -0.09818 -0.15221 0.24524 -0.02919 0.03626 24 1PX -0.05662 -0.06124 -0.24282 -0.00050 -0.10909 25 1PY -0.18628 -0.31368 0.23912 -0.16198 0.06182 26 1PZ -0.13518 -0.10171 0.15188 0.33703 -0.16184 27 12 H 1S -0.09944 -0.00929 0.09239 0.34286 -0.14566 28 13 H 1S 0.04914 -0.06289 -0.02737 -0.31436 0.15302 29 14 C 1S -0.09818 0.15221 -0.24524 -0.02919 -0.03626 30 1PX 0.05662 -0.06123 -0.24282 0.00050 -0.10909 31 1PY -0.18629 0.31369 -0.23912 -0.16198 -0.06181 32 1PZ -0.13518 0.10170 -0.15188 0.33703 0.16184 33 15 H 1S 0.04914 0.06289 0.02736 -0.31437 -0.15302 34 16 H 1S -0.09944 0.00929 -0.09239 0.34286 0.14566 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.13046 0.39309 -0.16130 -0.20900 -0.24360 2 1PX 0.08657 0.20465 0.12612 -0.08591 0.22246 3 1PY -0.09331 0.00933 -0.14989 -0.15587 -0.10061 4 1PZ 0.01976 -0.00650 0.08264 0.03360 0.03355 5 2 H 1S 0.22089 -0.20355 0.29546 0.22721 0.35013 6 3 C 1S -0.05936 -0.23094 -0.20980 0.09355 0.27066 7 1PX 0.24830 0.01786 0.00728 0.01983 -0.14893 8 1PY 0.01101 -0.05743 0.02106 -0.02099 0.12622 9 1PZ 0.23836 0.01999 -0.26791 0.20188 0.03087 10 4 H 1S 0.34545 0.18184 0.05345 0.00970 -0.27929 11 5 H 1S -0.21069 0.13315 0.35600 -0.24256 -0.18346 12 6 C 1S -0.13046 -0.39309 -0.16133 0.20897 -0.24360 13 1PX -0.08657 0.20465 -0.12611 -0.08592 -0.22246 14 1PY -0.09331 -0.00933 -0.14991 0.15585 -0.10061 15 1PZ 0.01976 0.00650 0.08264 -0.03358 0.03355 16 7 H 1S 0.22089 0.20355 0.29549 -0.22717 0.35013 17 8 C 1S -0.05936 0.23094 -0.20978 -0.09358 0.27066 18 1PX -0.24831 0.01786 -0.00728 0.01983 0.14893 19 1PY 0.01101 0.05743 0.02106 0.02099 0.12622 20 1PZ 0.23836 -0.01999 -0.26789 -0.20191 0.03087 21 9 H 1S -0.21069 -0.13315 0.35596 0.24260 -0.18346 22 10 H 1S 0.34546 -0.18184 0.05345 -0.00969 -0.27929 23 11 C 1S -0.08496 -0.01245 -0.12957 0.06865 0.09921 24 1PX -0.02653 -0.01264 -0.06037 0.00900 0.04591 25 1PY 0.12486 -0.17354 0.07154 -0.15214 -0.06955 26 1PZ -0.17996 0.21391 0.14217 0.31279 -0.00797 27 12 H 1S -0.08797 0.18173 0.21468 0.19453 -0.07927 28 13 H 1S 0.26099 -0.21137 0.06127 -0.31465 -0.10106 29 14 C 1S -0.08496 0.01245 -0.12957 -0.06866 0.09921 30 1PX 0.02653 -0.01264 0.06037 0.00900 -0.04591 31 1PY 0.12486 0.17354 0.07152 0.15215 -0.06955 32 1PZ -0.17996 -0.21391 0.14221 -0.31277 -0.00797 33 15 H 1S 0.26099 0.21137 0.06123 0.31466 -0.10106 34 16 H 1S -0.08797 -0.18173 0.21471 -0.19450 -0.07927 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.15731 -0.03326 0.01342 0.18141 2 1PX 0.37828 0.02145 -0.12909 0.11794 3 1PY -0.23055 -0.04787 0.17775 0.23114 4 1PZ 0.10214 0.00959 -0.05942 -0.11381 5 2 H 1S 0.24736 0.06084 -0.19734 -0.23398 6 3 C 1S 0.05618 -0.21846 0.07616 0.33556 7 1PX -0.25473 0.09334 0.07603 -0.11380 8 1PY -0.03704 0.10029 -0.04182 0.02316 9 1PZ -0.04038 -0.02429 -0.00441 0.12160 10 4 H 1S -0.24335 0.19989 0.00379 -0.24023 11 5 H 1S -0.00139 0.15658 -0.05146 -0.29516 12 6 C 1S -0.15731 -0.03327 -0.01342 -0.18141 13 1PX 0.37828 -0.02144 -0.12909 0.11794 14 1PY 0.23055 -0.04787 -0.17775 -0.23114 15 1PZ -0.10214 0.00959 0.05942 0.11381 16 7 H 1S -0.24736 0.06083 0.19734 0.23398 17 8 C 1S -0.05617 -0.21846 -0.07616 -0.33556 18 1PX -0.25473 -0.09334 0.07603 -0.11380 19 1PY 0.03704 0.10029 0.04182 -0.02316 20 1PZ 0.04038 -0.02429 0.00441 -0.12160 21 9 H 1S 0.00138 0.15658 0.05146 0.29516 22 10 H 1S 0.24334 0.19990 -0.00379 0.24023 23 11 C 1S 0.10522 0.34450 0.38809 -0.08179 24 1PX 0.07539 0.21054 0.03848 0.04317 25 1PY -0.08588 -0.10838 -0.14610 0.10584 26 1PZ -0.10471 -0.04378 -0.09331 0.09959 27 12 H 1S -0.18618 -0.30679 -0.35074 0.12045 28 13 H 1S -0.08582 -0.29999 -0.29651 0.04664 29 14 C 1S -0.10522 0.34450 -0.38808 0.08179 30 1PX 0.07539 -0.21054 0.03848 0.04316 31 1PY 0.08588 -0.10838 0.14610 -0.10584 32 1PZ 0.10471 -0.04378 0.09331 -0.09959 33 15 H 1S 0.08582 -0.29999 0.29651 -0.04664 34 16 H 1S 0.18618 -0.30679 0.35073 -0.12045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11047 2 1PX -0.04353 1.00388 3 1PY 0.04578 -0.03271 1.02297 4 1PZ -0.01436 0.01149 -0.00459 1.01883 5 2 H 1S 0.57468 -0.43724 0.61869 -0.24777 0.86557 6 3 C 1S 0.22992 -0.20324 -0.35824 0.13320 -0.01888 7 1PX 0.24857 -0.11702 -0.32215 0.12542 -0.01356 8 1PY 0.37782 -0.31553 -0.41260 0.23317 -0.02381 9 1PZ -0.16561 0.13476 0.24938 0.05279 0.01790 10 4 H 1S -0.00724 -0.00195 0.00106 -0.01395 -0.01609 11 5 H 1S 0.00336 0.00174 0.01643 0.03729 0.02895 12 6 C 1S 0.32315 0.50973 -0.00813 0.00512 -0.01880 13 1PX -0.50973 -0.60684 -0.00346 0.00283 0.02015 14 1PY -0.00812 0.00347 0.24337 0.28810 0.00331 15 1PZ 0.00512 -0.00283 0.28810 0.86012 -0.00429 16 7 H 1S -0.01880 -0.02015 0.00331 -0.00429 -0.01336 17 8 C 1S -0.00181 -0.00741 0.00461 -0.01142 0.04484 18 1PX 0.01015 0.01831 0.01266 0.00677 -0.04396 19 1PY -0.00054 -0.02201 0.00502 -0.01795 0.06670 20 1PZ -0.00515 0.00480 -0.02456 -0.05536 -0.02622 21 9 H 1S 0.00114 0.00493 -0.03779 -0.10153 0.00243 22 10 H 1S 0.03708 0.04661 0.01252 0.03481 -0.01149 23 11 C 1S -0.02028 -0.00321 0.02851 0.02946 0.00834 24 1PX 0.01353 -0.01650 -0.00881 0.03439 -0.00372 25 1PY -0.01405 -0.01082 0.02867 0.06097 0.00451 26 1PZ -0.00570 -0.00518 0.01157 0.02084 0.00274 27 12 H 1S 0.00354 -0.00110 -0.00624 -0.00641 0.00265 28 13 H 1S 0.00628 0.00187 -0.00820 -0.01382 0.00729 29 14 C 1S 0.00013 -0.00307 0.00373 0.00259 0.02591 30 1PX -0.00204 0.00738 -0.00883 0.00272 -0.01895 31 1PY -0.00616 0.01056 0.00683 -0.02782 0.04537 32 1PZ 0.00737 -0.00777 -0.00026 -0.00139 0.01614 33 15 H 1S 0.03573 -0.02682 -0.04314 0.01995 -0.00913 34 16 H 1S 0.00027 0.00009 0.00384 0.01052 0.00305 6 7 8 9 10 6 3 C 1S 1.08169 7 1PX -0.04106 1.07142 8 1PY -0.00489 -0.00386 0.98622 9 1PZ 0.02502 0.04291 -0.00280 1.11546 10 4 H 1S 0.51152 -0.79752 0.02535 -0.27151 0.87131 11 5 H 1S 0.50142 0.02126 0.00082 0.84195 0.01888 12 6 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.03708 13 1PX 0.00741 0.01831 0.02201 -0.00480 -0.04661 14 1PY 0.00461 -0.01266 0.00502 -0.02456 0.01252 15 1PZ -0.01142 -0.00677 -0.01795 -0.05536 0.03481 16 7 H 1S 0.04484 0.04396 0.06670 -0.02622 -0.01149 17 8 C 1S -0.02937 -0.02117 0.00265 0.01226 0.01014 18 1PX 0.02117 0.01070 -0.00009 -0.01696 -0.00499 19 1PY 0.00265 0.00009 -0.05052 -0.00202 -0.00097 20 1PZ 0.01226 0.01696 -0.00202 -0.01505 -0.00292 21 9 H 1S 0.00348 0.00802 0.00101 0.00666 -0.00153 22 10 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.00441 23 11 C 1S -0.00054 -0.01077 -0.00219 -0.00861 0.03544 24 1PX 0.00423 0.02268 -0.02054 -0.00405 -0.05781 25 1PY -0.00698 0.00527 0.00907 -0.00309 0.00791 26 1PZ -0.00335 0.00220 0.00409 -0.00144 0.00442 27 12 H 1S 0.01977 0.01592 -0.03126 -0.00800 -0.00589 28 13 H 1S 0.01894 0.01656 -0.03114 -0.01248 -0.00553 29 14 C 1S 0.19918 0.20413 -0.36129 -0.14442 -0.01077 30 1PX -0.15639 -0.05081 0.26626 0.10268 -0.00513 31 1PY 0.38536 0.31296 -0.51652 -0.23131 -0.01094 32 1PZ 0.14131 0.11267 -0.23040 -0.01708 -0.00138 33 15 H 1S -0.00896 -0.00884 0.00103 0.00196 0.00848 34 16 H 1S 0.00069 0.00157 0.00514 0.00737 -0.01529 11 12 13 14 15 11 5 H 1S 0.85915 12 6 C 1S 0.00114 1.11047 13 1PX -0.00493 0.04353 1.00388 14 1PY -0.03779 0.04578 0.03271 1.02297 15 1PZ -0.10153 -0.01436 -0.01149 -0.00459 1.01883 16 7 H 1S 0.00243 0.57468 0.43724 0.61869 -0.24777 17 8 C 1S 0.00348 0.22992 0.20323 -0.35824 0.13320 18 1PX -0.00802 -0.24857 -0.11701 0.32215 -0.12542 19 1PY 0.00101 0.37782 0.31552 -0.41261 0.23318 20 1PZ 0.00666 -0.16561 -0.13476 0.24939 0.05279 21 9 H 1S 0.02292 0.00336 -0.00174 0.01643 0.03729 22 10 H 1S -0.00153 -0.00724 0.00195 0.00106 -0.01395 23 11 C 1S -0.00612 0.00013 0.00307 0.00373 0.00259 24 1PX -0.00553 0.00204 0.00738 0.00883 -0.00272 25 1PY -0.01069 -0.00616 -0.01056 0.00683 -0.02782 26 1PZ -0.00308 0.00737 0.00777 -0.00026 -0.00139 27 12 H 1S 0.00222 0.00027 -0.00009 0.00384 0.01052 28 13 H 1S 0.00427 0.03573 0.02682 -0.04314 0.01995 29 14 C 1S 0.00243 -0.02028 0.00321 0.02851 0.02946 30 1PX 0.00126 -0.01353 -0.01650 0.00881 -0.03439 31 1PY 0.00141 -0.01405 0.01082 0.02867 0.06097 32 1PZ -0.00914 -0.00570 0.00518 0.01157 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0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08169 7 1PX 0.00000 1.07142 8 1PY 0.00000 0.00000 0.98622 9 1PZ 0.00000 0.00000 0.00000 1.11546 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85915 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00388 14 1PY 0.00000 0.00000 0.00000 1.02297 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01883 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86557 17 8 C 1S 0.00000 1.08169 18 1PX 0.00000 0.00000 1.07142 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11546 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.87131 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99637 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03164 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S 0.00000 0.87183 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99637 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03164 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.11047 2 1PX 1.00388 3 1PY 1.02297 4 1PZ 1.01883 5 2 H 1S 0.86557 6 3 C 1S 1.08169 7 1PX 1.07142 8 1PY 0.98622 9 1PZ 1.11546 10 4 H 1S 0.87131 11 5 H 1S 0.85915 12 6 C 1S 1.11047 13 1PX 1.00388 14 1PY 1.02297 15 1PZ 1.01883 16 7 H 1S 0.86557 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11546 21 9 H 1S 0.85915 22 10 H 1S 0.87131 23 11 C 1S 1.08719 24 1PX 0.99637 25 1PY 1.03164 26 1PZ 1.12819 27 12 H 1S 0.87183 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99637 31 1PY 1.03164 32 1PZ 1.12819 33 15 H 1S 0.87780 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156158 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859152 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871825 Mulliken charges: 1 1 C -0.156158 2 H 0.134428 3 C -0.254794 4 H 0.128690 5 H 0.140847 6 C -0.156158 7 H 0.134428 8 C -0.254794 9 H 0.140848 10 H 0.128690 11 C -0.243392 12 H 0.128175 13 H 0.122204 14 C -0.243392 15 H 0.122204 16 H 0.128175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021730 3 C 0.014744 6 C -0.021730 8 C 0.014744 11 C 0.006987 14 C 0.006987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656782772D+02 E-N=-2.509985895442D+02 KE=-2.116451049323D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451049323D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|EO1013|15-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-1.2612063811,-0.6693182067,-0.2491 796165|H,-2.0782890139,-1.2650441433,-0.6406029353|C,-0.0889560957,-1. 4146448588,0.3176892319|H,-0.1010285672,-2.4745339287,0.0020362966|H,- 0.1753651198,-1.4237639979,1.4251647094|C,-1.2617238123,0.6683373287,- 0.2491939884|H,-2.0792670577,1.263422637,-0.6406299517|C,-0.0900499541 ,1.4145824419,0.3176582605|H,-0.1764638976,1.4236569995,1.4251336833|H ,-0.1029427959,2.4744554546,0.0019839232|C,1.2487413294,0.7708618159,- 0.0884930966|H,1.516263948,1.1257659749,-1.1030322533|H,2.0446074863,1 .1429420376,0.582944128|C,1.2493381461,-0.769897602,-0.0884721009|H,2. 0454884732,-1.1413428027,0.5829798655|H,1.5171417422,-1.1246218499,-1. 1030000356||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=9.83 0e-009|RMSF=3.097e-005|Dipole=0.1779337,0.0000694,0.0979086|PG=C01 [X( C6H10)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 10:25:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\products_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2612063811,-0.6693182067,-0.2491796165 H,0,-2.0782890139,-1.2650441433,-0.6406029353 C,0,-0.0889560957,-1.4146448588,0.3176892319 H,0,-0.1010285672,-2.4745339287,0.0020362966 H,0,-0.1753651198,-1.4237639979,1.4251647094 C,0,-1.2617238123,0.6683373287,-0.2491939884 H,0,-2.0792670577,1.263422637,-0.6406299517 C,0,-0.0900499541,1.4145824419,0.3176582605 H,0,-0.1764638976,1.4236569995,1.4251336833 H,0,-0.1029427959,2.4744554546,0.0019839232 C,0,1.2487413294,0.7708618159,-0.0884930966 H,0,1.516263948,1.1257659749,-1.1030322533 H,0,2.0446074863,1.1429420376,0.582944128 C,0,1.2493381461,-0.769897602,-0.0884721009 H,0,2.0454884732,-1.1413428027,0.5829798655 H,0,1.5171417422,-1.1246218499,-1.1030000356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5003 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3377 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.106 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1109 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.54 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.8868 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.306 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.8069 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 111.0826 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.6613 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 111.7988 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.0109 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 109.5988 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 109.5093 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 123.306 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.8068 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8868 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6613 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0826 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.7988 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0109 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.5093 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.5988 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.518 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.9599 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.7289 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9343 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6835 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6461 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 114.7289 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 108.9599 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 108.518 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6461 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6835 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9343 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 15.8784 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -100.3667 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 138.6552 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -164.3292 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 79.4257 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -41.5524 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.7785 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -179.7784 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 39.3207 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 162.661 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -82.4285 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 162.9382 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -73.7215 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 41.189 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -81.1639 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 42.1764 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 157.0869 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -79.4256 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 164.3293 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 41.5525 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 100.3668 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -15.8783 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -138.655 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 82.428 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -162.6615 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -39.3211 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -157.0874 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -42.1769 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 81.1635 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -41.1895 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 73.721 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -162.9386 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) 0.0003 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -122.9721 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 121.6593 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) -121.6586 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.369 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0003 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) 122.9727 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0003 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.3683 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261206 -0.669318 -0.249180 2 1 0 -2.078289 -1.265044 -0.640603 3 6 0 -0.088956 -1.414645 0.317689 4 1 0 -0.101029 -2.474534 0.002036 5 1 0 -0.175365 -1.423764 1.425165 6 6 0 -1.261724 0.668337 -0.249194 7 1 0 -2.079267 1.263423 -0.640630 8 6 0 -0.090050 1.414582 0.317658 9 1 0 -0.176464 1.423657 1.425134 10 1 0 -0.102943 2.474455 0.001984 11 6 0 1.248741 0.770862 -0.088493 12 1 0 1.516264 1.125766 -1.103032 13 1 0 2.044607 1.142942 0.582944 14 6 0 1.249338 -0.769898 -0.088472 15 1 0 2.045488 -1.141343 0.582980 16 1 0 1.517142 -1.124622 -1.103000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084309 0.000000 3 C 1.500341 2.213176 0.000000 4 H 2.160538 2.405288 1.105960 0.000000 5 H 2.133464 2.813131 1.110879 1.770576 0.000000 6 C 1.337656 2.134934 2.456737 3.359757 2.891460 7 H 2.134934 2.528467 3.471564 4.277706 3.887586 8 C 2.456737 3.471564 2.829228 3.901918 3.047960 9 H 2.891459 3.887585 3.047958 4.150517 2.847421 10 H 3.359758 4.277706 3.901918 4.948990 4.150518 11 C 2.898237 3.939400 2.594390 3.516059 3.022519 12 H 3.415514 4.341731 3.323984 4.098655 3.969067 13 H 3.860715 4.928868 3.341213 4.245862 3.496512 14 C 2.517693 3.409270 1.540032 2.176572 2.179086 15 H 3.442314 4.303254 2.168162 2.592765 2.391909 16 H 2.942028 3.627761 2.163798 2.379463 3.057071 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213177 0.000000 9 H 2.133464 2.813132 1.110879 0.000000 10 H 2.160538 2.405288 1.105960 1.770576 0.000000 11 C 2.517692 3.409268 1.540032 2.179086 2.176572 12 H 2.942023 3.627755 2.163798 3.057072 2.379465 13 H 3.442315 4.303253 2.168162 2.391912 2.592762 14 C 2.898238 3.939401 2.594389 3.022515 3.516059 15 H 3.860713 4.928867 3.341208 3.496501 4.245858 16 H 3.415521 4.341739 3.323988 3.969066 4.098661 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540760 2.166592 2.177661 0.000000 15 H 2.177661 2.874456 2.284285 1.105746 0.000000 16 H 2.166592 2.250388 2.874452 1.107617 1.766906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.668821 1.301356 -0.169867 2 1 0 -1.264222 2.142769 -0.506388 3 6 0 -1.414613 0.094475 0.318247 4 1 0 -2.474494 0.127812 0.004098 5 1 0 -1.423712 0.107458 1.429013 6 6 0 0.668835 1.301349 -0.169866 7 1 0 1.264245 2.142756 -0.506386 8 6 0 1.414614 0.094460 0.318248 9 1 0 1.423709 0.107440 1.429014 10 1 0 2.474496 0.127786 0.004103 11 6 0 0.770373 -1.214288 -0.175543 12 1 0 1.125185 -1.414269 -1.205559 13 1 0 1.142134 -2.052962 0.441786 14 6 0 -0.770386 -1.214281 -0.175540 15 1 0 -1.142151 -2.052948 0.441795 16 1 0 -1.125203 -1.414265 -1.205553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088532 4.6008558 2.5802371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.263887761811 2.459206271988 -0.321001522288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.389032428518 4.049247216620 -0.956935299985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.673232084641 0.178532360664 0.601399502980 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.676115984669 0.241529506687 0.007744722961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.690425565886 0.203065605841 2.700442343439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.263915049519 2.459192902325 -0.320999577809 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.389077680019 4.049221895556 -0.956931344134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.673233081223 0.178503133219 0.601402466078 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.690420705049 0.203032184834 2.700445333602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.676119284268 0.241479684895 0.007753406973 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.455794732995 -2.294671884175 -0.331728807941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.126290889543 -2.672581664801 -2.278175592410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.158319722201 -3.879536017405 0.834853608864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.455818822112 -2.294658587676 -0.331722775402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.158353356985 -3.879509647341 0.834871724364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.126326116065 -2.672573942954 -2.278164617381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656782772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\products_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.178023347894E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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) Virtual (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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35188 0.19879 0.43324 -0.20258 0.28111 2 1PX 0.07194 -0.15575 0.13511 -0.20382 -0.20604 3 1PY -0.09513 -0.07842 0.05040 -0.16644 0.01370 4 1PZ 0.02966 0.02936 0.00071 0.09573 0.01262 5 2 H 1S 0.10934 0.10022 0.18334 -0.11820 0.20147 6 3 C 1S 0.35646 0.46430 0.01534 0.36646 0.07363 7 1PX 0.09267 -0.02195 0.02418 -0.11416 -0.00737 8 1PY -0.00581 -0.00880 0.18618 0.01412 0.27943 9 1PZ -0.03727 -0.02468 -0.00129 0.08373 0.01300 10 4 H 1S 0.12784 0.22542 -0.00167 0.21368 0.04001 11 5 H 1S 0.14654 0.19401 0.00660 0.21340 0.04099 12 6 C 1S 0.35188 -0.19879 0.43324 -0.20258 -0.28111 13 1PX -0.07194 -0.15575 -0.13511 0.20382 -0.20604 14 1PY -0.09512 0.07842 0.05041 -0.16644 -0.01370 15 1PZ 0.02966 -0.02936 0.00071 0.09573 -0.01262 16 7 H 1S 0.10934 -0.10022 0.18334 -0.11820 -0.20147 17 8 C 1S 0.35647 -0.46430 0.01534 0.36646 -0.07363 18 1PX -0.09267 -0.02195 -0.02418 0.11416 -0.00738 19 1PY -0.00581 0.00880 0.18618 0.01412 -0.27943 20 1PZ -0.03727 0.02468 -0.00129 0.08373 -0.01300 21 9 H 1S 0.14654 -0.19401 0.00660 0.21340 -0.04099 22 10 H 1S 0.12784 -0.22542 -0.00167 0.21368 -0.04001 23 11 C 1S 0.35636 -0.24376 -0.38381 -0.19728 0.34951 24 1PX -0.04847 -0.14709 0.07131 0.14549 0.18697 25 1PY 0.07674 -0.07745 0.06883 0.15984 -0.06297 26 1PZ 0.02014 -0.02737 0.00587 0.09191 -0.00554 27 12 H 1S 0.14210 -0.11448 -0.17206 -0.12809 0.20122 28 13 H 1S 0.13565 -0.11428 -0.18867 -0.10174 0.22130 29 14 C 1S 0.35636 0.24376 -0.38381 -0.19728 -0.34951 30 1PX 0.04847 -0.14709 -0.07131 -0.14549 0.18697 31 1PY 0.07674 0.07745 0.06883 0.15984 0.06297 32 1PZ 0.02014 0.02737 0.00587 0.09191 0.00554 33 15 H 1S 0.13565 0.11429 -0.18866 -0.10174 -0.22130 34 16 H 1S 0.14210 0.11448 -0.17206 -0.12809 -0.20122 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.26386 0.02196 0.01147 0.01729 0.08312 2 1PX 0.17546 -0.23104 0.07573 -0.28007 -0.03435 3 1PY -0.11921 0.29525 0.19253 -0.08330 0.07500 4 1PZ 0.07906 -0.13941 0.07342 0.21881 0.04504 5 2 H 1S -0.27119 0.27293 0.06108 0.02867 0.09395 6 3 C 1S 0.21254 0.02340 -0.01945 -0.01641 -0.03688 7 1PX -0.12826 -0.33688 -0.01082 0.03942 0.25711 8 1PY -0.06617 0.00962 -0.06072 0.39728 0.00596 9 1PZ 0.22485 -0.06067 0.30976 0.14628 0.37336 10 4 H 1S 0.13701 0.23884 -0.06265 -0.05719 -0.28494 11 5 H 1S 0.24223 -0.02477 0.20191 0.10220 0.25021 12 6 C 1S 0.26386 0.02196 0.01148 0.01730 -0.08312 13 1PX 0.17547 0.23104 -0.07573 0.28007 -0.03434 14 1PY 0.11920 0.29525 0.19254 -0.08330 -0.07500 15 1PZ -0.07906 -0.13941 0.07342 0.21881 -0.04504 16 7 H 1S 0.27119 0.27293 0.06109 0.02867 -0.09395 17 8 C 1S -0.21254 0.02341 -0.01946 -0.01641 0.03688 18 1PX -0.12825 0.33688 0.01081 -0.03942 0.25711 19 1PY 0.06617 0.00962 -0.06072 0.39728 -0.00596 20 1PZ -0.22485 -0.06066 0.30975 0.14628 -0.37336 21 9 H 1S -0.24223 -0.02476 0.20191 0.10220 -0.25021 22 10 H 1S -0.13701 0.23884 -0.06265 -0.05719 0.28494 23 11 C 1S 0.18457 -0.00171 0.00426 -0.00725 -0.05838 24 1PX 0.07745 0.16895 -0.01287 -0.28527 -0.00063 25 1PY -0.10951 -0.16954 -0.20870 -0.24022 0.13719 26 1PZ -0.11181 -0.10107 0.38364 -0.16279 -0.22344 27 12 H 1S 0.18236 0.12094 -0.21741 0.07188 0.10557 28 13 H 1S 0.11732 0.08625 0.25482 -0.00692 -0.20354 29 14 C 1S -0.18457 -0.00171 0.00426 -0.00725 0.05839 30 1PX 0.07745 -0.16895 0.01287 0.28527 -0.00062 31 1PY 0.10951 -0.16954 -0.20870 -0.24023 -0.13719 32 1PZ 0.11181 -0.10107 0.38364 -0.16279 0.22344 33 15 H 1S -0.11732 0.08625 0.25482 -0.00692 0.20354 34 16 H 1S -0.18235 0.12094 -0.21741 0.07188 -0.10557 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.02870 0.03643 -0.06265 -0.01258 0.01288 2 1PX -0.34775 0.00349 0.09858 0.00106 -0.26340 3 1PY 0.10839 -0.27832 0.28675 -0.15491 0.01533 4 1PZ -0.15629 0.08457 0.05330 0.12727 0.08853 5 2 H 1S 0.23084 -0.17450 0.07921 -0.14813 0.12157 6 3 C 1S 0.01329 0.09728 0.00589 -0.02358 -0.00279 7 1PX 0.13169 0.43203 0.00081 -0.02633 0.32955 8 1PY -0.06226 0.00542 -0.17509 0.34462 -0.03019 9 1PZ -0.11135 -0.13577 0.31438 0.17281 0.03552 10 4 H 1S -0.06473 -0.24174 -0.06887 -0.02358 -0.27713 11 5 H 1S -0.07749 -0.05464 0.24649 0.13166 0.02975 12 6 C 1S -0.02870 -0.03643 -0.06265 0.01257 0.01288 13 1PX 0.34775 0.00349 -0.09858 0.00105 0.26340 14 1PY 0.10838 0.27832 0.28675 0.15491 0.01533 15 1PZ -0.15629 -0.08457 0.05330 -0.12727 0.08852 16 7 H 1S 0.23084 0.17450 0.07921 0.14813 0.12158 17 8 C 1S 0.01329 -0.09728 0.00589 0.02358 -0.00279 18 1PX -0.13170 0.43203 -0.00081 -0.02632 -0.32956 19 1PY -0.06226 -0.00542 -0.17509 -0.34462 -0.03020 20 1PZ -0.11134 0.13577 0.31437 -0.17281 0.03551 21 9 H 1S -0.07749 0.05464 0.24649 -0.13166 0.02974 22 10 H 1S -0.06473 0.24174 -0.06886 0.02359 -0.27713 23 11 C 1S 0.07631 -0.04095 0.02847 0.00110 -0.01845 24 1PX -0.29985 0.00483 -0.10522 0.02829 0.44148 25 1PY 0.24700 -0.27682 0.20710 0.24333 0.03267 26 1PZ 0.19556 0.04923 -0.25164 0.34973 -0.02810 27 12 H 1S -0.20168 -0.01625 0.14496 -0.29552 0.12440 28 13 H 1S -0.09556 0.16304 -0.24676 0.01676 0.08097 29 14 C 1S 0.07631 0.04095 0.02847 -0.00110 -0.01845 30 1PX 0.29985 0.00484 0.10522 0.02830 -0.44147 31 1PY 0.24700 0.27682 0.20710 -0.24334 0.03267 32 1PZ 0.19556 -0.04923 -0.25164 -0.34973 -0.02811 33 15 H 1S -0.09556 -0.16304 -0.24676 -0.01677 0.08097 34 16 H 1S -0.20168 0.01625 0.14496 0.29552 0.12441 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01651 0.00419 0.00475 -0.08014 -0.05218 2 1PX 0.02388 0.01125 -0.00156 0.07913 0.13542 3 1PY 0.25937 0.22783 0.25099 0.19628 0.09413 4 1PZ -0.08384 0.59320 0.64115 -0.10658 0.01804 5 2 H 1S 0.18530 -0.01127 -0.00541 -0.13016 0.07465 6 3 C 1S -0.01460 -0.00831 -0.01452 -0.06337 0.08409 7 1PX 0.01001 -0.04316 -0.01589 -0.05868 0.19136 8 1PY -0.24045 -0.04444 0.01454 0.47983 -0.04925 9 1PZ 0.20880 -0.18216 -0.00403 0.04523 -0.08194 10 4 H 1S -0.07313 0.08339 0.03463 -0.01504 0.15981 11 5 H 1S 0.16773 -0.18435 -0.11202 -0.00162 0.01459 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 0.05218 13 1PX 0.02387 -0.01124 -0.00157 -0.07912 0.13542 14 1PY -0.25937 0.22783 -0.25099 0.19628 -0.09413 15 1PZ 0.08384 0.59320 -0.64115 -0.10658 -0.01804 16 7 H 1S -0.18530 -0.01127 0.00541 -0.13016 -0.07465 17 8 C 1S 0.01460 -0.00831 0.01452 -0.06337 -0.08409 18 1PX 0.01001 0.04316 -0.01589 0.05869 0.19136 19 1PY 0.24045 -0.04444 -0.01454 0.47983 0.04925 20 1PZ -0.20880 -0.18216 0.00403 0.04523 0.08194 21 9 H 1S -0.16773 -0.18435 0.11202 -0.00162 -0.01459 22 10 H 1S 0.07313 0.08339 -0.03463 -0.01504 -0.15981 23 11 C 1S -0.00985 0.05004 -0.03815 0.11921 -0.14090 24 1PX -0.01349 0.00330 -0.05051 0.10688 0.59158 25 1PY -0.24076 0.10044 -0.07814 0.34718 0.08200 26 1PZ 0.27835 0.05949 -0.03008 0.12197 0.02992 27 12 H 1S -0.19561 -0.04041 0.00772 0.07914 -0.05659 28 13 H 1S 0.28519 -0.01136 0.01892 0.11494 -0.07039 29 14 C 1S 0.00985 0.05004 0.03815 0.11921 0.14090 30 1PX -0.01348 -0.00330 -0.05051 -0.10688 0.59158 31 1PY 0.24076 0.10044 0.07814 0.34718 -0.08201 32 1PZ -0.27835 0.05949 0.03008 0.12197 -0.02992 33 15 H 1S -0.28519 -0.01136 -0.01892 0.11494 0.07039 34 16 H 1S 0.19560 -0.04041 -0.00772 0.07914 0.05659 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S -0.17019 -0.15861 -0.07398 -0.05218 0.11731 2 1PX 0.12875 0.20207 0.29184 0.03368 0.18293 3 1PY 0.31410 0.19913 0.14506 0.05137 -0.09996 4 1PZ -0.09557 -0.13981 0.00372 -0.03646 -0.03567 5 2 H 1S -0.08693 0.05462 0.13785 0.00770 0.06894 6 3 C 1S 0.24775 -0.01601 0.17358 0.05480 -0.03044 7 1PX 0.31418 0.02033 0.25494 0.20016 0.20703 8 1PY 0.08672 0.48036 -0.00032 0.04200 -0.00589 9 1PZ -0.27828 -0.00226 -0.22548 0.12363 0.31969 10 4 H 1S 0.03525 0.02094 0.04014 0.19860 0.32309 11 5 H 1S 0.12122 0.01618 0.11440 -0.18842 -0.31383 12 6 C 1S -0.17019 0.15861 0.07398 -0.05218 -0.11731 13 1PX -0.12875 0.20207 0.29184 -0.03368 0.18293 14 1PY 0.31410 -0.19913 -0.14506 0.05137 0.09996 15 1PZ -0.09557 0.13981 -0.00372 -0.03646 0.03567 16 7 H 1S -0.08693 -0.05463 -0.13785 0.00771 -0.06894 17 8 C 1S 0.24775 0.01601 -0.17358 0.05480 0.03043 18 1PX -0.31418 0.02033 0.25494 -0.20016 0.20703 19 1PY 0.08672 -0.48036 0.00032 0.04201 0.00588 20 1PZ -0.27828 0.00226 0.22548 0.12362 -0.31969 21 9 H 1S 0.12122 -0.01618 -0.11440 -0.18841 0.31383 22 10 H 1S 0.03525 -0.02094 -0.04013 0.19860 -0.32309 23 11 C 1S -0.09818 -0.15221 0.24524 -0.02919 0.03626 24 1PX -0.05662 -0.06124 -0.24282 -0.00050 -0.10909 25 1PY -0.18628 -0.31368 0.23912 -0.16198 0.06182 26 1PZ -0.13518 -0.10171 0.15188 0.33703 -0.16184 27 12 H 1S -0.09944 -0.00929 0.09239 0.34286 -0.14566 28 13 H 1S 0.04914 -0.06289 -0.02737 -0.31436 0.15302 29 14 C 1S -0.09818 0.15221 -0.24524 -0.02919 -0.03626 30 1PX 0.05662 -0.06123 -0.24282 0.00050 -0.10909 31 1PY -0.18629 0.31369 -0.23912 -0.16198 -0.06181 32 1PZ -0.13518 0.10170 -0.15188 0.33703 0.16184 33 15 H 1S 0.04914 0.06289 0.02736 -0.31437 -0.15302 34 16 H 1S -0.09944 0.00929 -0.09239 0.34286 0.14566 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.13046 0.39309 -0.16130 -0.20900 -0.24360 2 1PX 0.08657 0.20465 0.12612 -0.08591 0.22246 3 1PY -0.09331 0.00933 -0.14989 -0.15587 -0.10061 4 1PZ 0.01976 -0.00650 0.08264 0.03360 0.03355 5 2 H 1S 0.22089 -0.20355 0.29546 0.22721 0.35013 6 3 C 1S -0.05936 -0.23094 -0.20980 0.09355 0.27066 7 1PX 0.24830 0.01786 0.00728 0.01983 -0.14893 8 1PY 0.01101 -0.05743 0.02106 -0.02099 0.12622 9 1PZ 0.23836 0.01999 -0.26791 0.20188 0.03087 10 4 H 1S 0.34545 0.18184 0.05345 0.00970 -0.27929 11 5 H 1S -0.21069 0.13315 0.35600 -0.24256 -0.18346 12 6 C 1S -0.13046 -0.39309 -0.16133 0.20897 -0.24360 13 1PX -0.08657 0.20465 -0.12611 -0.08592 -0.22246 14 1PY -0.09331 -0.00933 -0.14991 0.15585 -0.10061 15 1PZ 0.01976 0.00650 0.08264 -0.03358 0.03355 16 7 H 1S 0.22089 0.20355 0.29549 -0.22717 0.35013 17 8 C 1S -0.05936 0.23094 -0.20978 -0.09358 0.27066 18 1PX -0.24831 0.01786 -0.00728 0.01983 0.14893 19 1PY 0.01101 0.05743 0.02106 0.02099 0.12622 20 1PZ 0.23836 -0.01999 -0.26789 -0.20191 0.03087 21 9 H 1S -0.21069 -0.13315 0.35596 0.24260 -0.18346 22 10 H 1S 0.34546 -0.18184 0.05345 -0.00969 -0.27929 23 11 C 1S -0.08496 -0.01245 -0.12957 0.06865 0.09921 24 1PX -0.02653 -0.01264 -0.06037 0.00900 0.04591 25 1PY 0.12486 -0.17354 0.07154 -0.15214 -0.06955 26 1PZ -0.17996 0.21391 0.14217 0.31279 -0.00797 27 12 H 1S -0.08797 0.18173 0.21468 0.19453 -0.07927 28 13 H 1S 0.26099 -0.21137 0.06127 -0.31465 -0.10106 29 14 C 1S -0.08496 0.01245 -0.12957 -0.06866 0.09921 30 1PX 0.02653 -0.01264 0.06037 0.00900 -0.04591 31 1PY 0.12486 0.17354 0.07152 0.15215 -0.06955 32 1PZ -0.17996 -0.21391 0.14221 -0.31277 -0.00797 33 15 H 1S 0.26099 0.21137 0.06123 0.31466 -0.10106 34 16 H 1S -0.08797 -0.18173 0.21471 -0.19450 -0.07927 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.15731 -0.03326 0.01342 0.18141 2 1PX 0.37828 0.02145 -0.12909 0.11794 3 1PY -0.23055 -0.04787 0.17775 0.23114 4 1PZ 0.10214 0.00959 -0.05942 -0.11381 5 2 H 1S 0.24736 0.06084 -0.19734 -0.23398 6 3 C 1S 0.05618 -0.21846 0.07616 0.33556 7 1PX -0.25473 0.09334 0.07603 -0.11380 8 1PY -0.03704 0.10029 -0.04182 0.02316 9 1PZ -0.04038 -0.02429 -0.00441 0.12160 10 4 H 1S -0.24335 0.19989 0.00379 -0.24023 11 5 H 1S -0.00139 0.15658 -0.05146 -0.29516 12 6 C 1S -0.15731 -0.03327 -0.01342 -0.18141 13 1PX 0.37828 -0.02144 -0.12909 0.11794 14 1PY 0.23055 -0.04787 -0.17775 -0.23114 15 1PZ -0.10214 0.00959 0.05942 0.11381 16 7 H 1S -0.24736 0.06083 0.19734 0.23398 17 8 C 1S -0.05617 -0.21846 -0.07616 -0.33556 18 1PX -0.25473 -0.09334 0.07603 -0.11380 19 1PY 0.03704 0.10029 0.04182 -0.02316 20 1PZ 0.04038 -0.02429 0.00441 -0.12160 21 9 H 1S 0.00138 0.15658 0.05146 0.29516 22 10 H 1S 0.24334 0.19990 -0.00379 0.24023 23 11 C 1S 0.10522 0.34450 0.38809 -0.08179 24 1PX 0.07539 0.21054 0.03848 0.04317 25 1PY -0.08588 -0.10838 -0.14610 0.10584 26 1PZ -0.10471 -0.04378 -0.09331 0.09959 27 12 H 1S -0.18618 -0.30679 -0.35074 0.12045 28 13 H 1S -0.08582 -0.29999 -0.29651 0.04664 29 14 C 1S -0.10522 0.34450 -0.38808 0.08179 30 1PX 0.07539 -0.21054 0.03848 0.04316 31 1PY 0.08588 -0.10838 0.14610 -0.10584 32 1PZ 0.10471 -0.04378 0.09331 -0.09959 33 15 H 1S 0.08582 -0.29999 0.29651 -0.04664 34 16 H 1S 0.18618 -0.30679 0.35073 -0.12045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11047 2 1PX -0.04353 1.00388 3 1PY 0.04578 -0.03271 1.02297 4 1PZ -0.01436 0.01149 -0.00459 1.01883 5 2 H 1S 0.57468 -0.43724 0.61869 -0.24777 0.86557 6 3 C 1S 0.22992 -0.20324 -0.35824 0.13320 -0.01888 7 1PX 0.24857 -0.11702 -0.32215 0.12542 -0.01356 8 1PY 0.37782 -0.31553 -0.41260 0.23317 -0.02381 9 1PZ -0.16561 0.13476 0.24938 0.05279 0.01790 10 4 H 1S -0.00724 -0.00195 0.00106 -0.01395 -0.01609 11 5 H 1S 0.00336 0.00174 0.01643 0.03729 0.02895 12 6 C 1S 0.32315 0.50973 -0.00813 0.00512 -0.01880 13 1PX -0.50973 -0.60684 -0.00346 0.00283 0.02015 14 1PY -0.00812 0.00347 0.24337 0.28810 0.00331 15 1PZ 0.00512 -0.00283 0.28810 0.86012 -0.00429 16 7 H 1S -0.01880 -0.02015 0.00331 -0.00429 -0.01336 17 8 C 1S -0.00181 -0.00741 0.00461 -0.01142 0.04484 18 1PX 0.01015 0.01831 0.01266 0.00677 -0.04396 19 1PY -0.00054 -0.02201 0.00502 -0.01795 0.06670 20 1PZ -0.00515 0.00480 -0.02456 -0.05536 -0.02622 21 9 H 1S 0.00114 0.00493 -0.03779 -0.10153 0.00243 22 10 H 1S 0.03708 0.04661 0.01252 0.03481 -0.01149 23 11 C 1S -0.02028 -0.00321 0.02851 0.02946 0.00834 24 1PX 0.01353 -0.01650 -0.00881 0.03439 -0.00372 25 1PY -0.01405 -0.01082 0.02867 0.06097 0.00451 26 1PZ -0.00570 -0.00518 0.01157 0.02084 0.00274 27 12 H 1S 0.00354 -0.00110 -0.00624 -0.00641 0.00265 28 13 H 1S 0.00628 0.00187 -0.00820 -0.01382 0.00729 29 14 C 1S 0.00013 -0.00307 0.00373 0.00259 0.02591 30 1PX -0.00204 0.00738 -0.00883 0.00272 -0.01895 31 1PY -0.00616 0.01056 0.00683 -0.02782 0.04537 32 1PZ 0.00737 -0.00777 -0.00026 -0.00139 0.01614 33 15 H 1S 0.03573 -0.02682 -0.04314 0.01995 -0.00913 34 16 H 1S 0.00027 0.00009 0.00384 0.01052 0.00305 6 7 8 9 10 6 3 C 1S 1.08169 7 1PX -0.04106 1.07142 8 1PY -0.00489 -0.00386 0.98622 9 1PZ 0.02502 0.04291 -0.00280 1.11546 10 4 H 1S 0.51152 -0.79752 0.02535 -0.27151 0.87131 11 5 H 1S 0.50142 0.02126 0.00082 0.84195 0.01888 12 6 C 1S -0.00181 -0.01015 -0.00054 -0.00515 0.03708 13 1PX 0.00741 0.01831 0.02201 -0.00480 -0.04661 14 1PY 0.00461 -0.01266 0.00502 -0.02456 0.01252 15 1PZ -0.01142 -0.00677 -0.01795 -0.05536 0.03481 16 7 H 1S 0.04484 0.04396 0.06670 -0.02622 -0.01149 17 8 C 1S -0.02937 -0.02117 0.00265 0.01226 0.01014 18 1PX 0.02117 0.01070 -0.00009 -0.01696 -0.00499 19 1PY 0.00265 0.00009 -0.05052 -0.00202 -0.00097 20 1PZ 0.01226 0.01696 -0.00202 -0.01505 -0.00292 21 9 H 1S 0.00348 0.00802 0.00101 0.00666 -0.00153 22 10 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.00441 23 11 C 1S -0.00054 -0.01077 -0.00219 -0.00861 0.03544 24 1PX 0.00423 0.02268 -0.02054 -0.00405 -0.05781 25 1PY -0.00698 0.00527 0.00907 -0.00309 0.00791 26 1PZ -0.00335 0.00220 0.00409 -0.00144 0.00442 27 12 H 1S 0.01977 0.01592 -0.03126 -0.00800 -0.00589 28 13 H 1S 0.01894 0.01656 -0.03114 -0.01248 -0.00553 29 14 C 1S 0.19918 0.20413 -0.36129 -0.14442 -0.01077 30 1PX -0.15639 -0.05081 0.26626 0.10268 -0.00513 31 1PY 0.38536 0.31296 -0.51652 -0.23131 -0.01094 32 1PZ 0.14131 0.11267 -0.23040 -0.01708 -0.00138 33 15 H 1S -0.00896 -0.00884 0.00103 0.00196 0.00848 34 16 H 1S 0.00069 0.00157 0.00514 0.00737 -0.01529 11 12 13 14 15 11 5 H 1S 0.85915 12 6 C 1S 0.00114 1.11047 13 1PX -0.00493 0.04353 1.00388 14 1PY -0.03779 0.04578 0.03271 1.02297 15 1PZ -0.10153 -0.01436 -0.01149 -0.00459 1.01883 16 7 H 1S 0.00243 0.57468 0.43724 0.61869 -0.24777 17 8 C 1S 0.00348 0.22992 0.20323 -0.35824 0.13320 18 1PX -0.00802 -0.24857 -0.11701 0.32215 -0.12542 19 1PY 0.00101 0.37782 0.31552 -0.41261 0.23318 20 1PZ 0.00666 -0.16561 -0.13476 0.24939 0.05279 21 9 H 1S 0.02292 0.00336 -0.00174 0.01643 0.03729 22 10 H 1S -0.00153 -0.00724 0.00195 0.00106 -0.01395 23 11 C 1S -0.00612 0.00013 0.00307 0.00373 0.00259 24 1PX -0.00553 0.00204 0.00738 0.00883 -0.00272 25 1PY -0.01069 -0.00616 -0.01056 0.00683 -0.02782 26 1PZ -0.00308 0.00737 0.00777 -0.00026 -0.00139 27 12 H 1S 0.00222 0.00027 -0.00009 0.00384 0.01052 28 13 H 1S 0.00427 0.03573 0.02682 -0.04314 0.01995 29 14 C 1S 0.00243 -0.02028 0.00321 0.02851 0.02946 30 1PX 0.00126 -0.01353 -0.01650 0.00881 -0.03439 31 1PY 0.00141 -0.01405 0.01082 0.02867 0.06097 32 1PZ -0.00914 -0.00570 0.00518 0.01157 0.02084 33 15 H 1S -0.01781 0.00628 -0.00187 -0.00820 -0.01382 34 16 H 1S 0.05904 0.00354 0.00110 -0.00624 -0.00641 16 17 18 19 20 16 7 H 1S 0.86557 17 8 C 1S -0.01888 1.08169 18 1PX 0.01356 0.04106 1.07142 19 1PY -0.02381 -0.00489 0.00386 0.98622 20 1PZ 0.01790 0.02502 -0.04291 -0.00280 1.11546 21 9 H 1S 0.02895 0.50142 -0.02126 0.00082 0.84195 22 10 H 1S -0.01609 0.51152 0.79752 0.02534 -0.27150 23 11 C 1S 0.02591 0.19918 -0.20414 -0.36128 -0.14442 24 1PX 0.01895 0.15640 -0.05082 -0.26627 -0.10268 25 1PY 0.04537 0.38536 -0.31297 -0.51651 -0.23131 26 1PZ 0.01614 0.14131 -0.11268 -0.23040 -0.01708 27 12 H 1S 0.00305 0.00069 -0.00157 0.00514 0.00737 28 13 H 1S -0.00913 -0.00896 0.00884 0.00103 0.00196 29 14 C 1S 0.00834 -0.00054 0.01077 -0.00219 -0.00861 30 1PX 0.00372 -0.00423 0.02268 0.02054 0.00405 31 1PY 0.00451 -0.00698 -0.00527 0.00907 -0.00309 32 1PZ 0.00274 -0.00335 -0.00220 0.00409 -0.00143 33 15 H 1S 0.00729 0.01894 -0.01656 -0.03114 -0.01248 34 16 H 1S 0.00265 0.01977 -0.01592 -0.03126 -0.00800 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.01888 0.87131 23 11 C 1S 0.00243 -0.01077 1.08719 24 1PX -0.00126 0.00513 0.02005 0.99637 25 1PY 0.00141 -0.01094 -0.03534 -0.02850 1.03164 26 1PZ -0.00914 -0.00138 -0.01239 -0.01256 -0.03483 27 12 H 1S 0.05904 -0.01529 0.50541 0.25532 -0.12642 28 13 H 1S -0.01781 0.00848 0.50941 0.26716 -0.62751 29 14 C 1S -0.00612 0.03544 0.20388 -0.44196 0.03419 30 1PX 0.00553 0.05781 0.44196 -0.74197 0.02787 31 1PY -0.01069 0.00791 0.03418 -0.02786 0.09331 32 1PZ -0.00308 0.00442 0.01652 -0.01595 0.01109 33 15 H 1S 0.00427 -0.00553 -0.00770 0.00789 -0.00522 34 16 H 1S 0.00222 -0.00589 -0.00658 0.00445 -0.00798 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S -0.79925 0.87183 28 13 H 1S 0.50086 0.01494 0.87780 29 14 C 1S 0.01652 -0.00658 -0.00770 1.08719 30 1PX 0.01596 -0.00445 -0.00789 -0.02005 0.99637 31 1PY 0.01109 -0.00798 -0.00522 -0.03534 0.02850 32 1PZ 0.06651 0.00297 -0.00928 -0.01239 0.01256 33 15 H 1S -0.00928 0.03841 -0.02390 0.50941 -0.26716 34 16 H 1S 0.00297 -0.02358 0.03841 0.50541 -0.25533 31 32 33 34 31 1PY 1.03164 32 1PZ -0.03483 1.12819 33 15 H 1S -0.62751 0.50087 0.87780 34 16 H 1S -0.12643 -0.79925 0.01494 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11047 2 1PX 0.00000 1.00388 3 1PY 0.00000 0.00000 1.02297 4 1PZ 0.00000 0.00000 0.00000 1.01883 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08169 7 1PX 0.00000 1.07142 8 1PY 0.00000 0.00000 0.98622 9 1PZ 0.00000 0.00000 0.00000 1.11546 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87131 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85915 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00388 14 1PY 0.00000 0.00000 0.00000 1.02297 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01883 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86557 17 8 C 1S 0.00000 1.08169 18 1PX 0.00000 0.00000 1.07142 19 1PY 0.00000 0.00000 0.00000 0.98622 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11546 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.87131 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99637 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03164 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12819 27 12 H 1S 0.00000 0.87183 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99637 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03164 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.11047 2 1PX 1.00388 3 1PY 1.02297 4 1PZ 1.01883 5 2 H 1S 0.86557 6 3 C 1S 1.08169 7 1PX 1.07142 8 1PY 0.98622 9 1PZ 1.11546 10 4 H 1S 0.87131 11 5 H 1S 0.85915 12 6 C 1S 1.11047 13 1PX 1.00388 14 1PY 1.02297 15 1PZ 1.01883 16 7 H 1S 0.86557 17 8 C 1S 1.08169 18 1PX 1.07142 19 1PY 0.98622 20 1PZ 1.11546 21 9 H 1S 0.85915 22 10 H 1S 0.87131 23 11 C 1S 1.08719 24 1PX 0.99637 25 1PY 1.03164 26 1PZ 1.12819 27 12 H 1S 0.87183 28 13 H 1S 0.87780 29 14 C 1S 1.08719 30 1PX 0.99637 31 1PY 1.03164 32 1PZ 1.12819 33 15 H 1S 0.87780 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156158 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859152 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871825 Mulliken charges: 1 1 C -0.156158 2 H 0.134428 3 C -0.254794 4 H 0.128690 5 H 0.140847 6 C -0.156158 7 H 0.134428 8 C -0.254794 9 H 0.140848 10 H 0.128690 11 C -0.243392 12 H 0.128175 13 H 0.122204 14 C -0.243392 15 H 0.122204 16 H 0.128175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021730 3 C 0.014744 6 C -0.021730 8 C 0.014744 11 C 0.006987 14 C 0.006987 APT charges: 1 1 C -0.143336 2 H 0.146464 3 C -0.271752 4 H 0.129019 5 H 0.129668 6 C -0.143337 7 H 0.146464 8 C -0.271751 9 H 0.129668 10 H 0.129019 11 C -0.218683 12 H 0.116735 13 H 0.111871 14 C -0.218683 15 H 0.111871 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003128 3 C -0.013065 6 C 0.003127 8 C -0.013065 11 C 0.009924 14 C 0.009924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656782772D+02 E-N=-2.509985895288D+02 KE=-2.116451049679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947616 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624898 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227061 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451049679D+01 Exact polarizability: 57.668 0.000 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.000 25.545 0.000 -2.189 20.649 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 --- -43.2565 -2.4341 -0.8316 -0.0043 0.2569 0.6648 Low frequencies --- 3.2221 170.1315 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6167665 2.1082844 5.5104644 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 -- -43.2557 170.1315 366.9301 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 2 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 3 6 -0.02 0.02 -0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 4 1 0.01 0.00 -0.18 0.00 0.00 0.41 0.04 0.01 -0.31 5 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 6 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 0.04 0.00 0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 8 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 9 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 10 1 0.01 0.00 0.18 0.00 0.00 0.41 0.04 -0.01 0.31 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 12 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 0.07 0.00 0.00 13 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 0.02 0.00 15 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 16 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 2 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 3 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 4 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 5 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 9 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 10 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 11 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 13 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 14 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 16 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 7 8 9 A A A Frequencies -- 746.6215 776.8240 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 -0.06 -0.05 2 1 0.04 0.02 0.06 0.02 0.22 0.56 -0.08 0.01 0.29 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 0.12 -0.04 0.06 4 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 5 1 0.19 -0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 7 1 -0.04 0.02 0.06 -0.02 0.22 0.56 0.08 0.01 0.29 8 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 -0.12 -0.04 0.06 9 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 0.26 0.05 0.03 10 1 0.11 0.05 0.24 0.09 -0.04 0.18 -0.20 -0.15 -0.33 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 12 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 0.15 0.00 0.07 13 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 -0.27 0.09 0.13 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 0.08 0.10 -0.03 15 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 0.27 0.09 0.13 16 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 -0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0246 939.2883 987.4065 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 2 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 3 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.03 0.07 0.12 4 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 5 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 -0.31 0.11 0.08 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.07 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 -0.01 0.14 0.21 8 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 9 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 10 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 0.37 -0.03 0.04 13 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.11 0.00 14 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 15 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.01 -0.11 0.00 16 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4737 1048.8268 1075.1927 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 2 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 3 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 4 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 5 1 0.10 0.03 0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 6 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 1 0.30 -0.16 0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 8 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 9 1 0.10 -0.03 -0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 10 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 12 1 0.14 -0.08 0.04 0.10 0.00 0.03 -0.04 0.30 0.01 13 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 15 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 16 1 0.14 0.08 -0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.7040 1143.1411 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 0.01 0.02 0.00 2 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 0.08 0.05 -0.03 3 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 -0.04 -0.03 4 1 0.00 -0.31 0.01 0.02 0.50 -0.01 -0.01 -0.18 0.01 5 1 0.05 0.52 -0.01 0.07 -0.41 -0.03 0.01 -0.06 -0.02 6 6 0.00 -0.04 0.05 -0.02 0.01 0.02 0.01 -0.02 0.00 7 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 0.08 -0.05 0.03 8 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 0.04 0.03 9 1 -0.05 0.52 -0.01 0.07 0.41 0.03 0.01 0.06 0.02 10 1 0.00 -0.31 0.01 0.02 -0.50 0.01 -0.01 0.18 -0.01 11 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 -0.01 -0.06 0.04 12 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 -0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 0.08 0.10 0.07 0.38 0.11 0.01 14 6 0.02 -0.03 -0.03 0.01 0.00 0.06 -0.01 0.06 -0.04 15 1 0.00 0.00 0.00 0.08 -0.10 -0.07 0.38 -0.11 -0.01 16 1 -0.17 0.09 0.01 -0.04 0.18 0.03 -0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2745 1173.3467 1177.0888 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 2 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 3 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 4 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 5 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 6 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 8 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 9 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 12 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 13 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 14 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 15 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 16 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 22 23 24 A A A Frequencies -- 1240.6959 1258.4827 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 2 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 3 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 4 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 5 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 6 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 7 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 9 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 10 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 13 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 16 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 -0.01 -0.01 4 1 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 5 1 0.28 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 -0.01 -0.01 9 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 10 1 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 11 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 -0.02 0.05 0.02 12 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 0.29 -0.36 0.19 13 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.39 14 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 15 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 -0.26 -0.15 -0.39 16 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 -0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.5483 1322.9227 1339.9968 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3787 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 2 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 3 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 4 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 5 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 9 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 10 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 11 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 13 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 14 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 16 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4529 1786.2610 2655.9741 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 2 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.01 0.01 3 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 4 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 5 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 6 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 8 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 9 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 10 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 11 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 13 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 14 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 16 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5777 7.1256 94.2642 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 0.00 0.00 2 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 3 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 4 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 5 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 8 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 9 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 10 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 12 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 13 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 15 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 16 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.9557 2741.0031 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6576 43.8228 35.2430 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 0.00 0.00 2 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 3 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 4 1 0.11 -0.01 0.03 0.51 -0.02 0.16 -0.12 0.00 -0.04 5 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 8 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 9 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 10 1 0.11 0.01 -0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 11 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 12 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 13 1 0.16 -0.38 0.29 -0.02 0.04 -0.04 -0.15 0.35 -0.27 14 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 15 1 0.16 0.38 -0.29 -0.02 -0.04 0.04 0.15 0.35 -0.27 16 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4811 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2209 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 2 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 3 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 4 1 0.50 -0.02 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 5 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 6 0.04 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.50 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 16 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58141 392.26206 699.44781 X 0.00007 1.00000 0.00000 Y 1.00000 -0.00007 -0.00316 Z 0.00316 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631269D-49 -49.199786 -113.286693 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184075D-61 -61.735006 -142.150105 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050456 0.000060809 0.000013145 2 1 -0.000024780 -0.000017067 -0.000001880 3 6 0.000017325 0.000095162 -0.000000585 4 1 0.000002458 -0.000051303 -0.000024198 5 1 -0.000019073 0.000004936 0.000014327 6 6 0.000050486 -0.000060767 0.000013175 7 1 -0.000024790 0.000017047 -0.000001884 8 6 0.000017400 -0.000095147 -0.000000585 9 1 -0.000019068 -0.000004951 0.000014327 10 1 0.000002418 0.000051304 -0.000024199 11 6 -0.000037762 -0.000024990 0.000007982 12 1 0.000002378 0.000003557 -0.000015742 13 1 0.000008979 -0.000004308 0.000006935 14 6 -0.000037781 0.000024960 0.000007984 15 1 0.000008974 0.000004316 0.000006937 16 1 0.000002381 -0.000003557 -0.000015738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095162 RMS 0.000030974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067748 RMS 0.000016177 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D40 D43 D39 D37 D38 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D42 D36 D41 D35 D19 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16979 Angle between quadratic step and forces= 57.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010537 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R2 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R3 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R4 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R5 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R6 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91010 R7 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91010 R12 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 A1 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A2 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A3 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A4 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93871 A5 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A6 1.95126 0.00001 0.00000 0.00006 0.00006 1.95131 A7 1.85024 0.00000 0.00000 0.00005 0.00005 1.85028 A8 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A9 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A10 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A11 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A12 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A13 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A14 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A15 1.95126 0.00001 0.00000 0.00005 0.00005 1.95131 A16 1.85024 0.00000 0.00000 0.00005 0.00005 1.85028 A17 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A18 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A19 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A20 1.90171 0.00001 0.00000 0.00007 0.00007 1.90177 A21 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A23 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A24 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A25 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A26 1.90171 0.00001 0.00000 0.00007 0.00007 1.90177 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A28 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00001 0.00001 1.89690 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 0.27713 0.00000 0.00000 0.00035 0.00035 0.27748 D2 -1.75173 0.00001 0.00000 0.00041 0.00041 -1.75132 D3 2.41999 0.00000 0.00000 0.00024 0.00024 2.42023 D4 -2.86809 0.00000 0.00000 0.00008 0.00008 -2.86801 D5 1.38624 0.00000 0.00000 0.00014 0.00014 1.38638 D6 -0.72523 -0.00001 0.00000 -0.00003 -0.00003 -0.72526 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.13773 -0.00001 0.00000 -0.00029 -0.00029 3.13744 D9 -3.13773 0.00001 0.00000 0.00029 0.00029 -3.13743 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.68628 0.00001 0.00000 0.00003 0.00003 0.68631 D12 2.83897 0.00000 0.00000 0.00000 0.00000 2.83897 D13 -1.43865 0.00000 0.00000 0.00003 0.00003 -1.43862 D14 2.84381 0.00000 0.00000 -0.00005 -0.00005 2.84376 D15 -1.28668 -0.00001 0.00000 -0.00008 -0.00008 -1.28677 D16 0.71888 0.00000 0.00000 -0.00005 -0.00005 0.71884 D17 -1.41658 0.00001 0.00000 0.00007 0.00007 -1.41651 D18 0.73612 0.00000 0.00000 0.00003 0.00003 0.73615 D19 2.74168 0.00001 0.00000 0.00006 0.00006 2.74175 D20 -1.38624 0.00000 0.00000 -0.00014 -0.00014 -1.38638 D21 2.86809 0.00000 0.00000 -0.00008 -0.00008 2.86801 D22 0.72523 0.00001 0.00000 0.00003 0.00003 0.72526 D23 1.75173 -0.00001 0.00000 -0.00041 -0.00041 1.75132 D24 -0.27713 0.00000 0.00000 -0.00035 -0.00035 -0.27748 D25 -2.41999 0.00000 0.00000 -0.00024 -0.00024 -2.42023 D26 1.43864 0.00000 0.00000 -0.00004 -0.00004 1.43860 D27 -2.83898 0.00000 0.00000 -0.00001 -0.00001 -2.83899 D28 -0.68628 -0.00001 0.00000 -0.00005 -0.00005 -0.68633 D29 -2.74169 -0.00001 0.00000 -0.00008 -0.00008 -2.74177 D30 -0.73613 0.00000 0.00000 -0.00004 -0.00004 -0.73617 D31 1.41657 -0.00001 0.00000 -0.00008 -0.00008 1.41649 D32 -0.71889 0.00000 0.00000 0.00004 0.00004 -0.71886 D33 1.28667 0.00001 0.00000 0.00007 0.00007 1.28675 D34 -2.84382 0.00000 0.00000 0.00004 0.00004 -2.84378 D35 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D36 -2.14627 0.00000 0.00000 -0.00002 -0.00002 -2.14628 D37 2.12336 0.00000 0.00000 0.00001 0.00001 2.12336 D38 -2.12334 0.00000 0.00000 0.00001 0.00001 -2.12333 D39 2.01357 0.00000 0.00000 -0.00001 -0.00001 2.01355 D40 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D41 2.14628 0.00000 0.00000 0.00003 0.00003 2.14631 D42 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D43 -2.01356 0.00000 0.00000 0.00003 0.00003 -2.01352 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-4.844328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3377 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.106 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.1109 -DE/DX = 0.0 ! ! R6 R(3,14) 1.54 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.8868 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.306 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.8069 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.0826 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.6613 -DE/DX = 0.0 ! ! A6 A(1,3,14) 111.7988 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0109 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.5988 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5093 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.306 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.8068 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8868 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6613 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0826 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.7988 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0109 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5093 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.5988 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.518 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.9599 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7289 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6835 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(3,14,11) 114.7289 -DE/DX = 0.0 ! ! A26 A(3,14,15) 108.9599 -DE/DX = 0.0 ! ! A27 A(3,14,16) 108.518 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6461 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6835 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 15.8784 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -100.3667 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 138.6552 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -164.3292 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 79.4257 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -41.5524 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7785 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.7784 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 39.3207 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 162.661 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -82.4285 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 162.9382 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -73.7215 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 41.189 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -81.1639 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 42.1764 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 157.0869 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -79.4256 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 164.3293 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 41.5525 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3668 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8783 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.655 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 82.428 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -162.6615 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.3211 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -157.0874 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -42.1769 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.1635 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -41.1895 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 73.721 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -162.9386 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0003 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.9721 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 121.6593 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -121.6586 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.369 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0003 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 122.9727 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0003 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 10:25:47 2017.