Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13488. 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 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\last_irc_structu re_PM6_opt.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 -0.08055 1.40901 0.327 H -0.16736 1.39634 1.43478 H -0.08661 2.47513 0.03216 C -1.25404 0.67759 -0.25665 H -2.06002 1.2807 -0.65923 C -1.26321 -0.66022 -0.25696 H -2.07738 -1.25204 -0.65981 C -0.09986 -1.40792 0.32637 H -0.12052 -2.47371 0.03102 H -0.18654 -1.3946 1.43415 C 1.25296 0.7619 -0.09235 H 2.05678 1.12925 0.57203 H 1.51221 1.11646 -1.10921 C 1.24241 -0.77897 -0.09261 H 1.49692 -1.13668 -1.10956 H 2.04106 -1.1575 0.57173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 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) 1.1062 estimate D2E/DX2 ! ! R10 R(8,10) 1.1112 estimate D2E/DX2 ! ! R11 R(8,14) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0379 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7246 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5252 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2077 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.6981 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.4853 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0359 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5219 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4422 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4421 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5222 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0357 estimate D2E/DX2 ! ! A13 A(6,8,9) 111.2074 estimate D2E/DX2 ! ! A14 A(6,8,10) 108.7241 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.4867 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0377 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.6979 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.5249 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.0388 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.546 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4692 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9693 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7132 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7553 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.4698 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.5462 estimate D2E/DX2 ! ! A27 A(8,14,16) 109.0384 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7552 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7131 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9692 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.8005 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -78.1032 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.5864 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 165.5099 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -137.3575 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 42.7388 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -43.3881 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -158.3968 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 79.9162 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 72.6079 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -42.4009 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -164.0879 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -163.7608 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 81.2305 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -40.4565 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.8972 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0009 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.8963 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -165.5088 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 78.105 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -42.7372 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 14.5883 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -101.7979 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 137.3599 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 40.4475 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -81.2398 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 163.7517 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 164.0793 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 42.392 estimate D2E/DX2 ! ! D31 D(9,8,14,16) -72.6165 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -79.9253 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 158.3874 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 43.3789 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 0.0062 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 121.579 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -122.9343 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 122.9469 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4802 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0065 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -121.5661 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0068 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.4935 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 -0.080548 1.409011 0.327001 2 1 0 -0.167359 1.396344 1.434779 3 1 0 -0.086607 2.475126 0.032160 4 6 0 -1.254039 0.677589 -0.256651 5 1 0 -2.060023 1.280698 -0.659233 6 6 0 -1.263205 -0.660217 -0.256957 7 1 0 -2.077377 -1.252039 -0.659813 8 6 0 -0.099861 -1.407923 0.326372 9 1 0 -0.120521 -2.473714 0.031022 10 1 0 -0.186536 -1.394599 1.434154 11 6 0 1.252956 0.761904 -0.092346 12 1 0 2.056779 1.129251 0.572033 13 1 0 1.512210 1.116458 -1.109205 14 6 0 1.242414 -0.778965 -0.092610 15 1 0 1.496915 -1.136683 -1.109561 16 1 0 2.041061 -1.157501 0.571733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.771336 0.000000 4 C 1.500903 2.135045 2.162741 0.000000 5 H 2.215275 2.824967 2.408122 1.084169 0.000000 6 C 2.453852 2.879634 3.361301 1.337837 2.136328 7 H 3.470204 3.879358 4.281793 2.136326 2.532797 8 C 2.817000 3.016129 3.894202 2.453855 3.470207 9 H 3.894195 4.117047 4.948956 3.361299 4.281790 10 H 3.016165 2.791009 4.117080 2.879644 3.879360 11 C 1.540400 2.179890 2.178316 2.513788 3.400932 12 H 2.169441 2.400512 2.587846 3.442707 4.299652 13 H 2.164521 3.061232 2.388495 2.927727 3.604206 14 C 2.591050 3.008712 3.517239 2.894950 3.933111 15 H 3.321544 3.957234 4.105634 3.403937 4.324157 16 H 3.338877 3.484837 4.244301 3.861536 4.927371 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500902 2.215272 0.000000 9 H 2.162737 2.408117 1.106150 0.000000 10 H 2.135039 2.824943 1.111248 1.771335 0.000000 11 C 2.894925 3.933078 2.591059 3.517227 3.008795 12 H 3.861569 4.927396 3.338967 4.244371 3.485044 13 H 3.403796 4.323987 3.321469 4.105516 3.957249 14 C 2.513809 3.400960 1.540401 2.178314 2.179888 15 H 2.927835 3.604323 2.164525 2.388447 3.061211 16 H 3.442701 4.299671 2.169438 2.587899 2.400453 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767280 0.000000 14 C 1.540905 2.178584 2.167691 0.000000 15 H 2.167689 2.876745 2.253193 1.107665 0.000000 16 H 2.178583 2.286806 2.876826 1.105657 1.767280 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 1.408507 0.093961 0.328046 2 1 0 1.395481 0.105276 1.439159 3 1 0 2.474496 0.127205 0.034567 4 6 0 0.669075 1.299416 -0.174775 5 1 0 1.266657 2.134916 -0.521557 6 6 0 -0.668763 1.299569 -0.174797 7 1 0 -1.266140 2.135207 -0.521599 8 6 0 -1.408494 0.094296 0.328016 9 1 0 -2.474460 0.127779 0.034480 10 1 0 -1.395527 0.105650 1.439130 11 6 0 0.770314 -1.212325 -0.181030 12 1 0 1.143205 -2.056906 0.427337 13 1 0 1.126399 -1.399551 -1.213054 14 6 0 -0.770591 -1.212170 -0.180968 15 1 0 -1.126794 -1.399446 -1.212942 16 1 0 -1.143601 -2.056609 0.427525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174146 4.6014106 2.5921697 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.661691686505 0.177561060495 0.619917580884 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 2.637077849050 0.198943739198 2.719615930086 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 H3 Shell 3 S 6 bf 6 - 6 4.676120171059 0.240382866621 0.065322245374 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 C4 Shell 4 SP 6 bf 7 - 10 1.264367748780 2.455539432044 -0.330277152929 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 H5 Shell 5 S 6 bf 11 - 11 2.393634198512 4.034406803282 -0.985598956422 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 -1.263778597008 2.455828992113 -0.330318749164 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 -2.392657541287 4.034956802711 -0.985678872094 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 -2.661667311253 0.178192802921 0.619860520669 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 -4.676051880229 0.241467873367 0.065157877597 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 -2.637164659558 0.199649435748 2.719561409356 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 1.455682368975 -2.290962311734 -0.342096921989 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 2.160343984154 -3.886988735109 0.807550009106 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 2.128585245120 -2.644767950520 -2.292339555684 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 -1.456206219878 -2.290668972934 -0.341980038352 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 -2.129332328114 -2.644569249854 -2.292127420525 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 -2.161093095442 -3.886427602875 0.807905898494 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 146.5307801874 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=895192. 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) = -0.175970884894E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-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 -0.94666 -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 -0.94666 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35652 -0.46408 0.01508 0.36624 0.07448 2 1PX -0.09304 -0.02256 -0.02416 0.11228 0.00753 3 1PY -0.00565 0.00902 0.18613 0.01382 0.27832 4 1PZ -0.03847 0.02572 -0.00132 0.08651 0.01346 5 2 H 1S 0.14702 -0.19283 0.00659 0.21387 0.04129 6 3 H 1S 0.12728 -0.22556 -0.00185 0.21341 0.04059 7 4 C 1S 0.35198 -0.19886 0.43290 -0.20301 0.28106 8 1PX -0.07261 -0.15548 -0.13535 0.20200 0.20581 9 1PY -0.09550 0.07841 0.05045 -0.16581 0.01376 10 1PZ 0.03056 -0.03012 0.00068 0.09870 0.01286 11 5 H 1S 0.10902 -0.10031 0.18291 -0.11903 0.20160 12 6 C 1S 0.35198 0.19886 0.43290 -0.20302 -0.28105 13 1PX 0.07259 -0.15550 0.13536 -0.20204 0.20582 14 1PY -0.09551 -0.07838 0.05042 -0.16577 -0.01379 15 1PZ 0.03056 0.03012 0.00068 0.09869 -0.01286 16 7 H 1S 0.10902 0.10031 0.18291 -0.11904 -0.20160 17 8 C 1S 0.35652 0.46409 0.01508 0.36623 -0.07449 18 1PX 0.09304 -0.02256 0.02420 -0.11228 0.00747 19 1PY -0.00567 -0.00901 0.18613 0.01384 -0.27832 20 1PZ -0.03847 -0.02572 -0.00132 0.08651 -0.01344 21 9 H 1S 0.12727 0.22556 -0.00185 0.21340 -0.04060 22 10 H 1S 0.14702 0.19284 0.00660 0.21387 -0.04129 23 11 C 1S 0.35589 -0.24438 -0.38425 -0.19743 -0.34967 24 1PX -0.04894 -0.14713 0.07148 0.14404 -0.18690 25 1PY 0.07721 -0.07739 0.06884 0.15891 0.06354 26 1PZ 0.02088 -0.02815 0.00594 0.09468 0.00595 27 12 H 1S 0.13508 -0.11458 -0.18902 -0.10171 -0.22193 28 13 H 1S 0.14180 -0.11491 -0.17177 -0.12883 -0.20129 29 14 C 1S 0.35589 0.24438 -0.38426 -0.19743 0.34967 30 1PX 0.04896 -0.14711 -0.07146 -0.14400 -0.18692 31 1PY 0.07720 0.07742 0.06886 0.15894 -0.06351 32 1PZ 0.02087 0.02815 0.00594 0.09468 -0.00592 33 15 H 1S 0.14180 0.11491 -0.17177 -0.12882 0.20129 34 16 H 1S 0.13509 0.11458 -0.18902 -0.10170 0.22194 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 -0.21328 0.02541 -0.02006 -0.01693 -0.03641 2 1PX -0.12517 0.33808 0.00854 -0.03478 -0.26050 3 1PY 0.06629 0.00905 -0.06239 0.39796 0.00483 4 1PZ -0.22728 -0.05943 0.30897 0.15240 0.36967 5 2 H 1S -0.24197 -0.02753 0.20129 0.10679 0.25116 6 3 H 1S -0.13819 0.24064 -0.06028 -0.05355 -0.28273 7 4 C 1S 0.26397 0.02289 0.01221 0.01787 0.08352 8 1PX 0.17598 0.23259 -0.07867 0.26570 0.03436 9 1PY 0.11790 0.29149 0.19511 -0.08152 0.07731 10 1PZ -0.08051 -0.14144 0.06995 0.22656 0.04246 11 5 H 1S 0.27117 0.27258 0.06118 0.02152 0.09585 12 6 C 1S -0.26397 0.02293 0.01216 0.01786 -0.08352 13 1PX 0.17590 -0.23254 0.07875 -0.26571 0.03451 14 1PY -0.11794 0.29156 0.19506 -0.08148 -0.07731 15 1PZ 0.08048 -0.14147 0.06997 0.22655 -0.04246 16 7 H 1S -0.27114 0.27262 0.06113 0.02149 -0.09592 17 8 C 1S 0.21329 0.02538 -0.02002 -0.01692 0.03642 18 1PX -0.12525 -0.33805 -0.00858 0.03484 -0.26054 19 1PY -0.06624 0.00914 -0.06237 0.39796 -0.00486 20 1PZ 0.22720 -0.05948 0.30904 0.15233 -0.36964 21 9 H 1S 0.13823 0.24062 -0.06026 -0.05352 0.28277 22 10 H 1S 0.24193 -0.02757 0.20136 0.10675 -0.25113 23 11 C 1S 0.18363 -0.00146 0.00457 -0.00971 0.05821 24 1PX 0.07756 0.17095 -0.01443 -0.27383 0.00032 25 1PY -0.10739 -0.16662 -0.21301 -0.24840 -0.14079 26 1PZ -0.11306 -0.10012 0.38115 -0.17365 0.22270 27 12 H 1S 0.11642 0.08697 0.25447 -0.00344 0.20463 28 13 H 1S 0.18174 0.11950 -0.21749 0.07968 -0.10629 29 14 C 1S -0.18363 -0.00144 0.00453 -0.00972 -0.05823 30 1PX 0.07754 -0.17101 0.01443 0.27377 0.00025 31 1PY 0.10740 -0.16660 -0.21298 -0.24844 0.14076 32 1PZ 0.11295 -0.10013 0.38119 -0.17369 -0.22273 33 15 H 1S -0.18168 0.11954 -0.21752 0.07970 0.10631 34 16 H 1S -0.11646 0.08698 0.25445 -0.00348 -0.20462 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 0.01268 -0.09695 0.00566 0.02406 -0.00267 2 1PX -0.13289 0.43090 0.00007 -0.02604 -0.32988 3 1PY -0.04912 -0.00701 -0.17645 -0.34542 -0.03095 4 1PZ -0.10386 0.13768 0.31438 -0.17515 0.03603 5 2 H 1S -0.07006 0.04985 0.24697 -0.13214 0.03610 6 3 H 1S -0.06908 0.24446 -0.06383 0.02184 -0.27852 7 4 C 1S -0.02797 -0.03610 -0.06305 0.01217 0.01181 8 1PX 0.35794 0.00421 -0.10379 0.00126 0.26174 9 1PY 0.10456 0.27711 0.28731 0.15090 0.01771 10 1PZ -0.14854 -0.08756 0.04393 -0.12893 0.08657 11 5 H 1S 0.23253 0.17442 0.07758 0.14591 0.12194 12 6 C 1S -0.02800 0.03610 -0.06304 -0.01218 0.01181 13 1PX -0.35790 0.00414 0.10385 0.00136 -0.26174 14 1PY 0.10462 -0.27711 0.28730 -0.15089 0.01768 15 1PZ -0.14856 0.08755 0.04393 0.12889 0.08662 16 7 H 1S 0.23250 -0.17442 0.07760 -0.14597 0.12186 17 8 C 1S 0.01269 0.09695 0.00566 -0.02405 -0.00268 18 1PX 0.13280 0.43090 -0.00009 -0.02611 0.32986 19 1PY -0.04915 0.00689 -0.17647 0.34542 -0.03086 20 1PZ -0.10395 -0.13769 0.31439 0.17513 0.03610 21 9 H 1S -0.06899 -0.24445 -0.06386 -0.02171 -0.27853 22 10 H 1S -0.07013 -0.04987 0.24698 0.13214 0.03614 23 11 C 1S 0.07520 -0.04092 0.02755 0.00121 -0.01904 24 1PX -0.31131 0.00532 -0.10382 0.02755 0.44085 25 1PY 0.23687 -0.27613 0.20652 0.24218 0.03275 26 1PZ 0.18958 0.04919 -0.25174 0.35140 -0.02828 27 12 H 1S -0.09813 0.16356 -0.24598 0.01471 0.08077 28 13 H 1S -0.19772 -0.01870 0.14704 -0.29474 0.12490 29 14 C 1S 0.07519 0.04093 0.02755 -0.00120 -0.01904 30 1PX 0.31138 0.00539 0.10383 0.02770 -0.44083 31 1PY 0.23683 0.27614 0.20650 -0.24220 0.03275 32 1PZ 0.18951 -0.04919 -0.25171 -0.35140 -0.02843 33 15 H 1S -0.19772 0.01867 0.14700 0.29470 0.12506 34 16 H 1S -0.09815 -0.16357 -0.24597 -0.01480 0.08073 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 -0.01473 -0.00828 -0.01486 -0.06265 -0.08390 2 1PX -0.01103 0.04304 0.01609 0.05713 0.18854 3 1PY -0.24085 -0.04611 0.01449 0.48053 0.05449 4 1PZ 0.20941 -0.17941 -0.00339 0.04655 0.08353 5 2 H 1S 0.16844 -0.18278 -0.11109 -0.00160 -0.01131 6 3 H 1S -0.07097 0.07936 0.03231 -0.01479 -0.15956 7 4 C 1S -0.01727 0.00423 0.00510 -0.08127 0.04959 8 1PX -0.02391 -0.01087 0.00173 -0.07918 0.13148 9 1PY 0.25932 0.23580 0.25877 0.19534 -0.09195 10 1PZ -0.08869 0.59123 0.63790 -0.10973 -0.01978 11 5 H 1S 0.18564 -0.01111 -0.00557 -0.12867 -0.07294 12 6 C 1S 0.01727 0.00423 -0.00510 -0.08127 -0.04961 13 1PX -0.02396 0.01090 0.00169 0.07923 0.13151 14 1PY -0.25932 0.23580 -0.25878 0.19532 0.09194 15 1PZ 0.08868 0.59123 -0.63790 -0.10973 0.01978 16 7 H 1S -0.18564 -0.01111 0.00557 -0.12867 0.07294 17 8 C 1S 0.01472 -0.00828 0.01485 -0.06265 0.08393 18 1PX -0.01098 -0.04305 0.01608 -0.05701 0.18857 19 1PY 0.24086 -0.04610 -0.01449 0.48054 -0.05457 20 1PZ -0.20941 -0.17942 0.00339 0.04652 -0.08356 21 9 H 1S 0.07098 0.07937 -0.03232 -0.01478 0.15956 22 10 H 1S -0.16844 -0.18279 0.11109 -0.00160 0.01134 23 11 C 1S 0.01008 0.05134 0.03904 0.11936 -0.14095 24 1PX 0.01309 0.00445 0.05156 0.10597 0.59319 25 1PY 0.24173 0.10350 0.07971 0.34554 0.08480 26 1PZ -0.27581 0.05969 0.03143 0.12555 0.03210 27 12 H 1S -0.28392 -0.01325 -0.01971 0.11473 -0.06946 28 13 H 1S 0.19636 -0.03913 -0.00748 0.07805 -0.05611 29 14 C 1S -0.01008 0.05134 -0.03904 0.11937 0.14093 30 1PX 0.01303 -0.00442 0.05154 -0.10584 0.59319 31 1PY -0.24173 0.10349 -0.07972 0.34557 -0.08498 32 1PZ 0.27582 0.05969 -0.03143 0.12553 -0.03215 33 15 H 1S -0.19633 -0.03914 0.00748 0.07808 0.05610 34 16 H 1S 0.28393 -0.01324 0.01970 0.11472 0.06945 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 0.24758 -0.01284 -0.17482 0.05657 0.03179 2 1PX -0.30826 -0.02584 0.25116 -0.20279 0.21228 3 1PY 0.08607 0.47947 0.00647 0.04248 0.00848 4 1PZ -0.28480 -0.00474 0.23115 0.11878 -0.31576 5 2 H 1S 0.12173 0.01635 -0.11462 -0.18849 0.31350 6 3 H 1S 0.03449 0.02421 -0.03967 0.19700 -0.32335 7 4 C 1S -0.16968 -0.15897 0.07285 -0.05302 -0.12198 8 1PX -0.12787 -0.20813 0.28873 -0.03412 0.18693 9 1PY 0.31290 0.19991 -0.14510 0.05187 0.10198 10 1PZ -0.09865 -0.14309 -0.00431 -0.03703 0.03254 11 5 H 1S -0.08684 0.05797 -0.13656 0.00811 -0.06935 12 6 C 1S -0.16966 0.15897 -0.07286 -0.05301 0.12197 13 1PX 0.12791 -0.20818 0.28877 0.03413 0.18691 14 1PY 0.31285 -0.19987 0.14505 0.05184 -0.10204 15 1PZ -0.09864 0.14309 0.00430 -0.03705 -0.03253 16 7 H 1S -0.08685 -0.05796 0.13655 0.00810 0.06938 17 8 C 1S 0.24757 0.01284 0.17484 0.05655 -0.03181 18 1PX 0.30826 -0.02596 0.25119 0.20281 0.21227 19 1PY 0.08597 -0.47947 -0.00651 0.04245 -0.00853 20 1PZ -0.28478 0.00477 -0.23114 0.11888 0.31579 21 9 H 1S 0.03446 -0.02421 0.03969 0.19705 0.32337 22 10 H 1S 0.12173 -0.01637 0.11460 -0.18856 -0.31351 23 11 C 1S -0.09759 0.15065 0.24572 -0.02958 0.03741 24 1PX -0.05639 0.05696 -0.23905 -0.00057 -0.11062 25 1PY -0.18539 0.30871 0.24137 -0.16661 0.06255 26 1PZ -0.13823 0.10297 0.15656 0.33513 -0.15756 27 12 H 1S 0.04916 0.06399 -0.02720 -0.31426 0.14999 28 13 H 1S -0.10131 0.00831 0.09349 0.34282 -0.14272 29 14 C 1S -0.09761 -0.15065 -0.24573 -0.02956 -0.03741 30 1PX 0.05628 0.05689 -0.23911 0.00056 -0.11061 31 1PY -0.18542 -0.30873 -0.24135 -0.16656 -0.06246 32 1PZ -0.13822 -0.10292 -0.15647 0.33522 0.15748 33 15 H 1S -0.10131 -0.00830 -0.09344 0.34287 0.14264 34 16 H 1S 0.04915 -0.06401 0.02716 -0.31431 -0.14990 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 -0.05710 -0.22874 -0.21837 -0.09430 0.27056 2 1PX -0.25297 -0.01769 -0.00839 0.02225 0.15084 3 1PY 0.01024 -0.05796 0.02017 0.02159 0.12321 4 1PZ 0.23516 0.01854 -0.26722 -0.20039 0.02814 5 2 H 1S -0.21395 0.13312 0.35912 0.24237 -0.17846 6 3 H 1S 0.34496 0.17960 0.06451 -0.00751 -0.28317 7 4 C 1S -0.13007 0.38975 -0.15864 0.21252 -0.24549 8 1PX -0.08612 -0.19910 -0.12297 -0.08905 -0.22415 9 1PY -0.09149 0.01208 -0.14850 0.15632 -0.10222 10 1PZ 0.02088 -0.00726 0.08415 -0.03694 0.03616 11 5 H 1S 0.21976 -0.20577 0.29149 -0.22913 0.35480 12 6 C 1S -0.13010 -0.38975 -0.15718 -0.21361 -0.24549 13 1PX 0.08608 -0.19910 0.12356 -0.08823 0.22411 14 1PY -0.09149 -0.01204 -0.14749 -0.15731 -0.10224 15 1PZ 0.02088 0.00726 0.08392 0.03750 0.03615 16 7 H 1S 0.21976 0.20576 0.28995 0.23112 0.35477 17 8 C 1S -0.05709 0.22872 -0.21903 0.09284 0.27056 18 1PX 0.25293 -0.01769 0.00825 0.02230 -0.15081 19 1PY 0.01019 0.05796 0.02029 -0.02143 0.12326 20 1PZ 0.23510 -0.01858 -0.26856 0.19860 0.02812 21 9 H 1S 0.34490 -0.17961 0.06447 0.00795 -0.28316 22 10 H 1S -0.21389 -0.13307 0.36076 -0.23997 -0.17845 23 11 C 1S -0.08419 0.01208 -0.12727 0.06926 0.09006 24 1PX -0.02600 0.01170 -0.05902 0.00821 0.04060 25 1PY 0.12526 0.17682 0.07081 -0.15486 -0.06615 26 1PZ -0.17924 -0.21722 0.14003 0.30959 -0.00572 27 12 H 1S 0.26002 0.21539 0.06150 -0.31359 -0.09397 28 13 H 1S -0.08945 -0.18570 0.21022 0.19326 -0.07001 29 14 C 1S -0.08419 -0.01210 -0.12683 -0.07010 0.09010 30 1PX 0.02604 0.01169 0.05898 0.00861 -0.04062 31 1PY 0.12522 -0.17679 0.06980 0.15530 -0.06618 32 1PZ -0.17926 0.21723 0.14211 -0.30866 -0.00569 33 15 H 1S -0.08945 0.18571 0.21154 -0.19185 -0.07002 34 16 H 1S 0.26002 -0.21538 0.05941 0.31399 -0.09402 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21023 -0.06338 -0.07378 0.33549 2 1PX -0.08951 -0.25400 0.08791 0.10843 3 1PY 0.10161 0.03958 0.03943 0.02330 4 1PZ -0.02100 0.03651 0.00380 0.12547 5 2 H 1S 0.14749 0.00543 0.05184 -0.29737 6 3 H 1S 0.19370 0.24686 -0.01512 -0.23774 7 4 C 1S -0.03529 -0.16301 -0.00523 0.17670 8 1PX -0.02409 0.37560 -0.14600 -0.10912 9 1PY -0.04817 0.21634 -0.18642 0.23199 10 1PZ 0.00972 -0.09958 0.06559 -0.11822 11 5 H 1S 0.06390 -0.23280 0.20701 -0.23634 12 6 C 1S -0.03556 0.16295 0.00522 -0.17670 13 1PX 0.02350 0.37559 -0.14595 -0.10918 14 1PY -0.04783 -0.21650 0.18645 -0.23197 15 1PZ 0.00956 0.09960 -0.06559 0.11821 16 7 H 1S 0.06354 0.23291 -0.20699 0.23634 17 8 C 1S -0.21033 0.06307 0.07376 -0.33548 18 1PX 0.08993 -0.25387 0.08790 0.10843 19 1PY 0.10167 -0.03935 -0.03943 -0.02333 20 1PZ -0.02095 -0.03654 -0.00379 -0.12545 21 9 H 1S 0.19409 -0.24657 0.01513 0.23773 22 10 H 1S 0.14751 -0.00522 -0.05183 0.29735 23 11 C 1S 0.34799 0.12136 0.38314 0.08267 24 1PX 0.21223 0.07853 0.03540 -0.04095 25 1PY -0.11009 -0.08990 -0.14060 -0.10541 26 1PZ -0.04635 -0.10574 -0.09144 -0.10307 27 12 H 1S -0.30331 -0.10008 -0.29164 -0.04703 28 13 H 1S -0.31079 -0.19805 -0.34342 -0.12344 29 14 C 1S 0.34826 -0.12077 -0.38307 -0.08265 30 1PX -0.21239 0.07821 0.03540 -0.04093 31 1PY -0.11024 0.08971 0.14059 0.10541 32 1PZ -0.04650 0.10565 0.09141 0.10306 33 15 H 1S -0.31117 0.19753 0.34336 0.12342 34 16 H 1S -0.30353 0.09957 0.29159 0.04701 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.04082 1.07266 3 1PY -0.00482 0.00394 0.98636 4 1PZ 0.02589 -0.04393 -0.00283 1.11386 5 2 H 1S 0.50153 -0.03798 -0.00026 0.84135 0.85909 6 3 H 1S 0.51185 0.80246 0.02541 -0.25616 0.01864 7 4 C 1S 0.22970 -0.24532 0.37764 -0.16992 0.00340 8 1PX 0.20212 -0.11368 0.31379 -0.13757 -0.00193 9 1PY -0.35714 0.31717 -0.41078 0.25522 0.01687 10 1PZ 0.13742 -0.12770 0.24025 0.04707 0.03661 11 5 H 1S -0.01874 0.01316 -0.02413 0.01830 0.02999 12 6 C 1S -0.00201 0.01022 -0.00052 -0.00526 0.00044 13 1PX -0.00741 0.01807 -0.02187 0.00501 0.00418 14 1PY 0.00438 0.01302 0.00441 -0.02486 -0.03871 15 1PZ -0.01158 0.00666 -0.01847 -0.05426 -0.10022 16 7 H 1S 0.04481 -0.04344 0.06666 -0.02686 0.00270 17 8 C 1S -0.02973 0.02089 0.00259 0.01218 0.00339 18 1PX -0.02089 0.00970 0.00000 0.01698 0.00837 19 1PY 0.00259 -0.00001 -0.05097 -0.00208 0.00108 20 1PZ 0.01218 -0.01697 -0.00207 -0.01657 0.00657 21 9 H 1S 0.01047 -0.00518 -0.00095 -0.00263 -0.00118 22 10 H 1S 0.00339 -0.00837 0.00108 0.00657 0.02379 23 11 C 1S 0.19896 -0.20133 -0.36077 -0.14848 0.00264 24 1PX 0.15532 -0.04826 -0.26420 -0.10496 -0.00141 25 1PY 0.38390 -0.30788 -0.51423 -0.23747 0.00153 26 1PZ 0.14556 -0.11484 -0.23716 -0.02217 -0.00914 27 12 H 1S -0.00895 0.00869 0.00118 0.00214 -0.01735 28 13 H 1S 0.00084 -0.00175 0.00527 0.00732 0.05939 29 14 C 1S -0.00075 0.01090 -0.00226 -0.00875 -0.00687 30 1PX -0.00426 0.02250 0.02042 0.00420 0.00451 31 1PY -0.00698 -0.00537 0.00879 -0.00312 -0.01096 32 1PZ -0.00344 -0.00229 0.00407 -0.00148 -0.00317 33 15 H 1S 0.01973 -0.01573 -0.03117 -0.00833 0.00232 34 16 H 1S 0.01891 -0.01632 -0.03104 -0.01277 0.00453 6 7 8 9 10 6 3 H 1S 0.87140 7 4 C 1S -0.00734 1.11073 8 1PX 0.00176 0.04379 1.00415 9 1PY 0.00137 0.04572 0.03256 1.02252 10 1PZ -0.01332 -0.01478 -0.01173 -0.00476 1.01892 11 5 H 1S -0.01618 0.57511 0.43877 0.61424 -0.25507 12 6 C 1S 0.03733 0.32295 -0.50968 -0.00711 0.00511 13 1PX 0.04673 0.50968 -0.60706 0.00434 -0.00339 14 1PY 0.01201 -0.00723 -0.00416 0.25042 0.29566 15 1PZ 0.03261 0.00513 0.00341 0.29566 0.85291 16 7 H 1S -0.01162 -0.01876 0.02039 0.00310 -0.00432 17 8 C 1S 0.01047 -0.00201 0.00741 0.00438 -0.01158 18 1PX 0.00518 -0.01022 0.01807 -0.01302 -0.00666 19 1PY -0.00095 -0.00051 0.02186 0.00441 -0.01847 20 1PZ -0.00263 -0.00526 -0.00501 -0.02486 -0.05427 21 9 H 1S 0.00404 0.03733 -0.04673 0.01202 0.03261 22 10 H 1S -0.00117 0.00044 -0.00419 -0.03871 -0.10022 23 11 C 1S -0.01082 -0.00005 0.00292 0.00360 0.00257 24 1PX 0.00503 0.00188 0.00722 0.00860 -0.00273 25 1PY -0.01097 -0.00615 -0.01057 0.00586 -0.02855 26 1PZ -0.00162 0.00747 0.00786 -0.00018 -0.00114 27 12 H 1S 0.00779 0.03593 0.02674 -0.04299 0.02096 28 13 H 1S -0.01482 -0.00030 -0.00058 0.00462 0.00979 29 14 C 1S 0.03561 -0.01993 0.00319 0.02906 0.03022 30 1PX 0.05810 -0.01334 -0.01599 0.00780 -0.03483 31 1PY 0.00783 -0.01369 0.01046 0.02999 0.06211 32 1PZ 0.00442 -0.00574 0.00525 0.01222 0.02153 33 15 H 1S -0.00588 0.00346 0.00109 -0.00617 -0.00600 34 16 H 1S -0.00558 0.00628 -0.00194 -0.00872 -0.01451 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S -0.01876 1.11072 13 1PX -0.02039 -0.04377 1.00413 14 1PY 0.00310 0.04573 -0.03256 1.02253 15 1PZ -0.00432 -0.01478 0.01172 -0.00476 1.01892 16 7 H 1S -0.01304 0.57511 -0.43862 0.61434 -0.25508 17 8 C 1S 0.04481 0.22970 -0.20221 -0.35709 0.13742 18 1PX 0.04346 0.24541 -0.11384 -0.31725 0.12775 19 1PY 0.06665 0.37758 -0.31386 -0.41062 0.24021 20 1PZ -0.02686 -0.16992 0.13763 0.25519 0.04708 21 9 H 1S -0.01162 -0.00734 -0.00176 0.00137 -0.01332 22 10 H 1S 0.00270 0.00340 0.00193 0.01687 0.03661 23 11 C 1S 0.02544 -0.01994 -0.00318 0.02906 0.03022 24 1PX 0.01839 0.01334 -0.01600 -0.00779 0.03485 25 1PY 0.04450 -0.01369 -0.01045 0.02999 0.06211 26 1PZ 0.01638 -0.00574 -0.00524 0.01223 0.02153 27 12 H 1S -0.00908 0.00628 0.00194 -0.00872 -0.01452 28 13 H 1S 0.00335 0.00346 -0.00109 -0.00617 -0.00600 29 14 C 1S 0.00823 -0.00005 -0.00292 0.00360 0.00257 30 1PX 0.00370 -0.00188 0.00722 -0.00860 0.00272 31 1PY 0.00447 -0.00615 0.01057 0.00586 -0.02855 32 1PZ 0.00280 0.00747 -0.00786 -0.00018 -0.00115 33 15 H 1S 0.00254 -0.00030 0.00057 0.00461 0.00979 34 16 H 1S 0.00724 0.03593 -0.02675 -0.04298 0.02096 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 -0.00481 -0.00396 0.98636 20 1PZ 0.01830 0.02589 0.04392 -0.00283 1.11387 21 9 H 1S -0.01618 0.51185 -0.80244 0.02558 -0.25620 22 10 H 1S 0.02999 0.50152 0.03794 -0.00024 0.84136 23 11 C 1S 0.00824 -0.00075 -0.01090 -0.00226 -0.00875 24 1PX -0.00370 0.00426 0.02250 -0.02043 -0.00420 25 1PY 0.00447 -0.00698 0.00536 0.00879 -0.00312 26 1PZ 0.00280 -0.00343 0.00229 0.00406 -0.00148 27 12 H 1S 0.00725 0.01891 0.01631 -0.03106 -0.01277 28 13 H 1S 0.00254 0.01973 0.01572 -0.03116 -0.00833 29 14 C 1S 0.02544 0.19896 0.20126 -0.36082 -0.14846 30 1PX -0.01838 -0.15524 -0.04813 0.26410 0.10488 31 1PY 0.04450 0.38395 0.30779 -0.51439 -0.23747 32 1PZ 0.01637 0.14553 0.11476 -0.23714 -0.02214 33 15 H 1S 0.00335 0.00084 0.00175 0.00527 0.00732 34 16 H 1S -0.00908 -0.00896 -0.00869 0.00118 0.00214 21 22 23 24 25 21 9 H 1S 0.87140 22 10 H 1S 0.01864 0.85909 23 11 C 1S 0.03561 -0.00687 1.08738 24 1PX -0.05810 -0.00452 0.02020 0.99656 25 1PY 0.00784 -0.01096 -0.03533 -0.02828 1.03210 26 1PZ 0.00443 -0.00317 -0.01281 -0.01289 -0.03589 27 12 H 1S -0.00558 0.00453 0.50968 0.26798 -0.63228 28 13 H 1S -0.00588 0.00231 0.50559 0.25618 -0.11671 29 14 C 1S -0.01082 0.00264 0.20388 -0.44184 0.03345 30 1PX -0.00503 0.00140 0.44185 -0.74235 0.02641 31 1PY -0.01097 0.00153 0.03337 -0.02625 0.09321 32 1PZ -0.00161 -0.00914 0.01656 -0.01566 0.01135 33 15 H 1S -0.01482 0.05939 -0.00655 0.00458 -0.00792 34 16 H 1S 0.00779 -0.01735 -0.00776 0.00801 -0.00516 26 27 28 29 30 26 1PZ 1.12750 27 12 H 1S 0.49406 0.87775 28 13 H 1S -0.80030 0.01489 0.87163 29 14 C 1S 0.01660 -0.00777 -0.00655 1.08738 30 1PX 0.01573 -0.00801 -0.00458 -0.02021 0.99658 31 1PY 0.01134 -0.00516 -0.00792 -0.03533 0.02828 32 1PZ 0.06679 -0.00935 0.00294 -0.01281 0.01289 33 15 H 1S 0.00293 0.03850 -0.02357 0.50559 -0.25627 34 16 H 1S -0.00935 -0.02384 0.03851 0.50968 -0.26806 31 32 33 34 31 1PY 1.03208 32 1PZ -0.03588 1.12750 33 15 H 1S -0.11675 -0.80027 0.87163 34 16 H 1S -0.63217 0.49416 0.01489 0.87775 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 1.07266 3 1PY 0.00000 0.00000 0.98636 4 1PZ 0.00000 0.00000 0.00000 1.11386 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85909 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.87140 7 4 C 1S 0.00000 1.11073 8 1PX 0.00000 0.00000 1.00415 9 1PY 0.00000 0.00000 0.00000 1.02252 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01892 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 0.86539 12 6 C 1S 0.00000 1.11072 13 1PX 0.00000 0.00000 1.00413 14 1PY 0.00000 0.00000 0.00000 1.02253 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 1.11387 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 0.87140 22 10 H 1S 0.00000 0.85909 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99656 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03210 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 0.87775 28 13 H 1S 0.00000 0.00000 0.87163 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99658 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 1.03208 32 1PZ 0.00000 1.12750 33 15 H 1S 0.00000 0.00000 0.87163 34 16 H 1S 0.00000 0.00000 0.00000 0.87775 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 1.07266 3 1PY 0.98636 4 1PZ 1.11386 5 2 H 1S 0.85909 6 3 H 1S 0.87140 7 4 C 1S 1.11073 8 1PX 1.00415 9 1PY 1.02252 10 1PZ 1.01892 11 5 H 1S 0.86539 12 6 C 1S 1.11072 13 1PX 1.00413 14 1PY 1.02253 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 1.11387 21 9 H 1S 0.87140 22 10 H 1S 0.85909 23 11 C 1S 1.08738 24 1PX 0.99656 25 1PY 1.03210 26 1PZ 1.12750 27 12 H 1S 0.87775 28 13 H 1S 0.87163 29 14 C 1S 1.08738 30 1PX 0.99658 31 1PY 1.03208 32 1PZ 1.12750 33 15 H 1S 0.87163 34 16 H 1S 0.87775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156309 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 0.865393 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 0.871403 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.871628 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871629 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128597 4 C -0.156309 5 H 0.134608 6 C -0.156308 7 H 0.134607 8 C -0.254887 9 H 0.128597 10 H 0.140912 11 C -0.243537 12 H 0.122245 13 H 0.128372 14 C -0.243538 15 H 0.128371 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021702 6 C -0.021701 8 C 0.014622 11 C 0.007080 14 C 0.007078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465307801874D+02 E-N=-2.511306562805D+02 KE=-2.116452881511D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075087 -1.102318 2 O -0.946656 -0.975138 3 O -0.944850 -0.963532 4 O -0.796566 -0.808406 5 O -0.758000 -0.774285 6 O -0.625957 -0.661274 7 O -0.616351 -0.613076 8 O -0.592565 -0.598004 9 O -0.512983 -0.471814 10 O -0.497599 -0.525334 11 O -0.495992 -0.488778 12 O -0.471815 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418815 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054432 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183716 21 V 0.170404 -0.193742 22 V 0.171294 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242542 25 V 0.211698 -0.222167 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228068 29 V 0.232697 -0.216051 30 V 0.238189 -0.227291 31 V 0.240657 -0.235136 32 V 0.240685 -0.176961 33 V 0.242182 -0.231110 34 V 0.247332 -0.211738 Total kinetic energy from orbitals=-2.116452881511D+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 -0.000015317 0.000211077 -0.000189527 2 1 0.000016390 0.000075134 -0.000234062 3 1 0.000000272 -0.000219841 -0.000015036 4 6 -0.000010498 0.000093389 0.000175327 5 1 0.000055102 -0.000036976 0.000072264 6 6 -0.000011777 -0.000092677 0.000175368 7 1 0.000055365 0.000035951 0.000072143 8 6 -0.000017961 -0.000210973 -0.000189344 9 1 0.000003341 0.000219505 -0.000015015 10 1 0.000015393 -0.000075174 -0.000234209 11 6 -0.000001189 0.000068844 0.000115549 12 1 -0.000052016 -0.000013099 -0.000004998 13 1 0.000008282 -0.000016718 0.000080382 14 6 -0.000001595 -0.000068964 0.000116094 15 1 0.000008427 0.000016618 0.000080348 16 1 -0.000052220 0.000013904 -0.000005283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234209 RMS 0.000105459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235581 RMS 0.000076823 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 0.27160 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 0.55101 RFO step: Lambda=-1.73490642D-05 EMin= 2.82116726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572165 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R8 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R11 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R13 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R16 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 A1 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A2 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A3 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A6 1.94578 0.00007 0.00000 0.00220 0.00218 1.94797 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A8 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A9 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A10 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A11 2.08606 0.00003 0.00000 0.00217 0.00216 2.08821 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A13 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94034 A14 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A15 1.94581 0.00007 0.00000 0.00220 0.00218 1.94799 A16 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A17 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A18 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A19 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A20 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89421 A21 1.99786 0.00002 0.00000 0.00198 0.00197 1.99983 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A24 1.89814 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A25 1.99787 0.00002 0.00000 0.00198 0.00197 1.99984 A26 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A27 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A28 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A29 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 1.77675 -0.00003 0.00000 -0.00683 -0.00683 1.76992 D2 -1.36316 -0.00009 0.00000 -0.00899 -0.00899 -1.37214 D3 -0.25458 -0.00001 0.00000 -0.00576 -0.00576 -0.26034 D4 2.88869 -0.00007 0.00000 -0.00791 -0.00791 2.88078 D5 -2.39734 -0.00010 0.00000 -0.00649 -0.00650 -2.40384 D6 0.74593 -0.00015 0.00000 -0.00864 -0.00865 0.73728 D7 -0.75726 0.00001 0.00000 0.00819 0.00819 -0.74908 D8 -2.76455 0.00002 0.00000 0.00916 0.00915 -2.75539 D9 1.39480 0.00008 0.00000 0.00875 0.00875 1.40355 D10 1.26725 0.00000 0.00000 0.00716 0.00717 1.27441 D11 -0.74004 0.00001 0.00000 0.00813 0.00813 -0.73190 D12 -2.86387 0.00007 0.00000 0.00772 0.00772 -2.85615 D13 -2.85816 0.00008 0.00000 0.00770 0.00770 -2.85046 D14 1.41774 0.00008 0.00000 0.00866 0.00866 1.42640 D15 -0.70610 0.00015 0.00000 0.00826 0.00826 -0.69784 D16 3.13980 0.00006 0.00000 0.00230 0.00230 -3.14109 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13978 -0.00006 0.00000 -0.00230 -0.00230 3.14110 D20 -2.88867 0.00007 0.00000 0.00791 0.00792 -2.88076 D21 1.36319 0.00009 0.00000 0.00899 0.00899 1.37218 D22 -0.74591 0.00015 0.00000 0.00865 0.00865 -0.73726 D23 0.25461 0.00001 0.00000 0.00576 0.00576 0.26038 D24 -1.77671 0.00003 0.00000 0.00683 0.00683 -1.76988 D25 2.39738 0.00010 0.00000 0.00649 0.00650 2.40388 D26 0.70594 -0.00015 0.00000 -0.00826 -0.00826 0.69768 D27 -1.41790 -0.00008 0.00000 -0.00867 -0.00867 -1.42657 D28 2.85801 -0.00008 0.00000 -0.00770 -0.00770 2.85030 D29 2.86372 -0.00007 0.00000 -0.00773 -0.00773 2.85600 D30 0.73988 -0.00001 0.00000 -0.00813 -0.00813 0.73175 D31 -1.26740 0.00000 0.00000 -0.00717 -0.00717 -1.27456 D32 -1.39496 -0.00008 0.00000 -0.00875 -0.00875 -1.40371 D33 2.76438 -0.00002 0.00000 -0.00916 -0.00915 2.75523 D34 0.75710 -0.00001 0.00000 -0.00819 -0.00819 0.74891 D35 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D36 2.12195 -0.00002 0.00000 0.00056 0.00056 2.12252 D37 -2.14561 -0.00002 0.00000 -0.00035 -0.00035 -2.14596 D38 2.14583 0.00002 0.00000 0.00036 0.00036 2.14619 D39 -2.01551 0.00000 0.00000 0.00092 0.00092 -2.01459 D40 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D41 -2.12173 0.00002 0.00000 -0.00056 -0.00056 -2.12229 D42 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D43 2.01574 0.00000 0.00000 -0.00092 -0.00091 2.01483 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021713 0.001800 NO RMS Displacement 0.005719 0.001200 NO Predicted change in Energy=-8.746370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080324 1.411774 0.323585 2 1 0 -0.166188 1.407820 1.431117 3 1 0 -0.086242 2.475351 0.020931 4 6 0 -1.255481 0.677640 -0.252782 5 1 0 -2.063209 1.279797 -0.652930 6 6 0 -1.264647 -0.660249 -0.253088 7 1 0 -2.080551 -1.251097 -0.653510 8 6 0 -0.099674 -1.410687 0.322955 9 1 0 -0.120158 -2.473940 0.019791 10 1 0 -0.185523 -1.406089 1.430486 11 6 0 1.253261 0.761969 -0.090774 12 1 0 2.055063 1.129042 0.576074 13 1 0 1.516577 1.115872 -1.106681 14 6 0 1.242719 -0.779035 -0.091037 15 1 0 1.501290 -1.136158 -1.107034 16 1 0 2.039346 -1.157270 0.575776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110863 0.000000 3 H 1.105817 1.770492 0.000000 4 C 1.500715 2.134300 2.161898 0.000000 5 H 2.214234 2.821051 2.406623 1.084038 0.000000 6 C 2.455290 2.884453 3.360909 1.337920 2.135732 7 H 3.470807 3.883335 4.280018 2.135731 2.530953 8 C 2.822527 3.029263 3.897781 2.455294 3.470811 9 H 3.897774 4.130620 4.949407 3.360908 4.280016 10 H 3.029298 2.813976 4.130652 2.884463 3.883338 11 C 1.540256 2.179017 2.177712 2.515381 3.403401 12 H 2.168770 2.396408 2.589579 3.442450 4.300388 13 H 2.164095 3.058979 2.385104 2.933512 3.612150 14 C 2.592681 3.014018 3.517059 2.896388 3.934930 15 H 3.322669 3.961631 4.103116 3.408723 4.329978 16 H 3.340147 3.489366 4.245223 3.861254 4.927471 6 7 8 9 10 6 C 0.000000 7 H 1.084038 0.000000 8 C 1.500715 2.214232 0.000000 9 H 2.161896 2.406620 1.105818 0.000000 10 H 2.134294 2.821027 1.110864 1.770491 0.000000 11 C 2.896362 3.934896 2.592690 3.517045 3.014102 12 H 3.861288 4.927498 3.340237 4.245293 3.489575 13 H 3.408582 4.329807 3.322593 4.102997 3.961647 14 C 2.515403 3.403430 1.540258 2.177710 2.179015 15 H 2.933619 3.612268 2.164098 2.385056 3.058956 16 H 3.442444 4.300407 2.168766 2.589633 2.396348 11 12 13 14 15 11 C 0.000000 12 H 1.105583 0.000000 13 H 1.107541 1.766863 0.000000 14 C 1.541039 2.178462 2.167302 0.000000 15 H 2.167300 2.875874 2.252082 1.107541 0.000000 16 H 2.178461 2.286366 2.875955 1.105584 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 1.411270 0.094082 0.324092 2 1 0 1.406965 0.105462 1.434888 3 1 0 2.474722 0.127442 0.022779 4 6 0 0.669122 1.300272 -0.172363 5 1 0 1.265745 2.137050 -0.517300 6 6 0 -0.668798 1.300431 -0.172385 7 1 0 -1.265209 2.137351 -0.517344 8 6 0 -1.411257 0.094429 0.324061 9 1 0 -2.474685 0.128036 0.022690 10 1 0 -1.407011 0.105850 1.434858 11 6 0 0.770376 -1.213062 -0.178916 12 1 0 1.142977 -2.055283 0.432759 13 1 0 1.125837 -1.405277 -1.210105 14 6 0 -0.770663 -1.212901 -0.178853 15 1 0 -1.126245 -1.405163 -1.209990 16 1 0 -1.143389 -2.054975 0.432949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128014 4.6016611 2.5870748 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 146.5042343828 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\last_irc_structure_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177225162230E-02 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000044420 -0.000104486 -0.000047035 2 1 -0.000035084 0.000048059 0.000007154 3 1 0.000004666 -0.000014918 -0.000086110 4 6 0.000184488 -0.000176242 -0.000032000 5 1 -0.000098174 0.000025361 0.000100802 6 6 0.000187024 0.000173727 -0.000031821 7 1 -0.000098542 -0.000024144 0.000100779 8 6 -0.000043131 0.000105099 -0.000046931 9 1 0.000004841 0.000014921 -0.000086148 10 1 -0.000035772 -0.000047571 0.000007086 11 6 -0.000046360 -0.000075208 0.000031699 12 1 0.000013010 -0.000024376 0.000039587 13 1 0.000019646 -0.000005715 -0.000014191 14 6 -0.000045143 0.000075813 0.000031866 15 1 0.000019749 0.000005438 -0.000014261 16 1 0.000013202 0.000024241 0.000039525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187024 RMS 0.000072084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200395 RMS 0.000042617 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= -1.25D-05 DEPred=-8.75D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3235D-01 Trust test= 1.43D+00 RLast= 4.41D-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 0.27262 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34016 0.35495 Eigenvalues --- 0.36082 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.92888727D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81800 -0.81800 Iteration 1 RMS(Cart)= 0.00790289 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00003826 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R2 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 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 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A3 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A5 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A6 1.94797 0.00005 0.00179 0.00101 0.00277 1.95074 A7 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A8 2.08821 0.00001 0.00176 0.00073 0.00245 2.09066 A9 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A10 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A11 2.08821 0.00001 0.00176 0.00073 0.00246 2.09067 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A13 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A14 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A15 1.94799 0.00005 0.00179 0.00102 0.00277 1.95076 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A18 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A20 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 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 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A25 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A26 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A27 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A28 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 1.76992 -0.00007 -0.00559 -0.01027 -0.01585 1.75407 D2 -1.37214 -0.00004 -0.00735 -0.00438 -0.01173 -1.38387 D3 -0.26034 -0.00006 -0.00471 -0.00987 -0.01459 -0.27493 D4 2.88078 -0.00002 -0.00647 -0.00398 -0.01047 2.87031 D5 -2.40384 -0.00007 -0.00531 -0.00912 -0.01444 -2.41827 D6 0.73728 -0.00004 -0.00707 -0.00323 -0.01031 0.72697 D7 -0.74908 0.00002 0.00670 0.00450 0.01120 -0.73788 D8 -2.75539 0.00000 0.00749 0.00425 0.01173 -2.74366 D9 1.40355 0.00003 0.00716 0.00390 0.01106 1.41461 D10 1.27441 0.00003 0.00586 0.00461 0.01048 1.28489 D11 -0.73190 0.00001 0.00665 0.00436 0.01101 -0.72089 D12 -2.85615 0.00004 0.00632 0.00402 0.01034 -2.84581 D13 -2.85046 0.00004 0.00630 0.00368 0.00999 -2.84048 D14 1.42640 0.00002 0.00709 0.00344 0.01052 1.43693 D15 -0.69784 0.00004 0.00676 0.00309 0.00985 -0.68799 D16 -3.14109 -0.00004 0.00188 -0.00628 -0.00440 3.13770 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14110 0.00004 -0.00188 0.00629 0.00440 -3.13768 D20 -2.88076 0.00002 0.00647 0.00399 0.01047 -2.87029 D21 1.37218 0.00004 0.00735 0.00438 0.01173 1.38391 D22 -0.73726 0.00004 0.00708 0.00323 0.01031 -0.72694 D23 0.26038 0.00006 0.00471 0.00987 0.01459 0.27497 D24 -1.76988 0.00007 0.00559 0.01027 0.01585 -1.75402 D25 2.40388 0.00007 0.00531 0.00912 0.01444 2.41832 D26 0.69768 -0.00004 -0.00676 -0.00309 -0.00986 0.68782 D27 -1.42657 -0.00002 -0.00709 -0.00344 -0.01053 -1.43710 D28 2.85030 -0.00004 -0.00630 -0.00369 -0.00999 2.84031 D29 2.85600 -0.00004 -0.00632 -0.00402 -0.01035 2.84565 D30 0.73175 -0.00001 -0.00665 -0.00437 -0.01102 0.72073 D31 -1.27456 -0.00003 -0.00586 -0.00462 -0.01048 -1.28505 D32 -1.40371 -0.00003 -0.00716 -0.00391 -0.01106 -1.41477 D33 2.75523 0.00000 -0.00749 -0.00426 -0.01174 2.74349 D34 0.74891 -0.00002 -0.00670 -0.00450 -0.01120 0.73771 D35 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D36 2.12252 0.00000 0.00046 0.00064 0.00109 2.12361 D37 -2.14596 0.00000 -0.00029 0.00030 0.00001 -2.14595 D38 2.14619 0.00000 0.00029 -0.00030 -0.00001 2.14618 D39 -2.01459 0.00000 0.00075 0.00034 0.00108 -2.01351 D40 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D41 -2.12229 0.00000 -0.00046 -0.00063 -0.00108 -2.12337 D42 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D43 2.01483 0.00000 -0.00075 -0.00033 -0.00107 2.01375 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029322 0.001800 NO RMS Displacement 0.007898 0.001200 NO Predicted change in Energy=-6.947056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079922 1.414597 0.318642 2 1 0 -0.165889 1.421913 1.426012 3 1 0 -0.085518 2.474990 0.005417 4 6 0 -1.256555 0.677493 -0.249710 5 1 0 -2.069136 1.278612 -0.641726 6 6 0 -1.265719 -0.660088 -0.250017 7 1 0 -2.086461 -1.249835 -0.642307 8 6 0 -0.099312 -1.413514 0.318010 9 1 0 -0.119430 -2.473580 0.004275 10 1 0 -0.185419 -1.420185 1.425373 11 6 0 1.254118 0.761785 -0.088818 12 1 0 2.052974 1.127961 0.582115 13 1 0 1.523475 1.114938 -1.103393 14 6 0 1.243578 -0.778864 -0.089078 15 1 0 1.508204 -1.135323 -1.103741 16 1 0 2.037270 -1.156160 0.581823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110726 0.000000 3 H 1.105700 1.770175 0.000000 4 C 1.500271 2.133485 2.160419 0.000000 5 H 2.213091 2.813970 2.405172 1.084116 0.000000 6 C 2.456381 2.890229 3.359588 1.337612 2.134823 7 H 3.471141 3.886486 4.277574 2.134823 2.528506 8 C 2.828178 3.044954 3.901072 2.456385 3.471144 9 H 3.901066 4.147091 4.948687 3.359587 4.277572 10 H 3.044991 2.842164 4.147124 2.890240 3.886488 11 C 1.540081 2.178737 2.176827 2.517235 3.408348 12 H 2.168139 2.392054 2.592338 3.442069 4.302590 13 H 2.163992 3.057135 2.380769 2.940867 3.625849 14 C 2.594062 3.020846 3.516104 2.897834 3.938616 15 H 3.323764 3.967580 4.099334 3.414610 4.340265 16 H 3.340742 3.494713 4.245436 3.860442 4.928261 6 7 8 9 10 6 C 0.000000 7 H 1.084117 0.000000 8 C 1.500271 2.213088 0.000000 9 H 2.160417 2.405168 1.105701 0.000000 10 H 2.133478 2.813944 1.110727 1.770175 0.000000 11 C 2.897807 3.938582 2.594072 3.516090 3.020933 12 H 3.860478 4.928291 3.340836 4.245509 3.494930 13 H 3.414465 4.340090 3.323686 4.099210 3.967596 14 C 2.517257 3.408377 1.540083 2.176826 2.178735 15 H 2.940977 3.625969 2.163995 2.380720 3.057111 16 H 3.442061 4.302607 2.168135 2.592395 2.391993 11 12 13 14 15 11 C 0.000000 12 H 1.105626 0.000000 13 H 1.107534 1.766770 0.000000 14 C 1.540685 2.177522 2.166486 0.000000 15 H 2.166483 2.874255 2.250312 1.107534 0.000000 16 H 2.177522 2.284176 2.874339 1.105626 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 1.414095 0.094338 0.319040 2 1 0 1.421058 0.106815 1.429674 3 1 0 2.474362 0.127813 0.007131 4 6 0 0.668961 1.301039 -0.170307 5 1 0 1.264510 2.141833 -0.507494 6 6 0 -0.668651 1.301191 -0.170330 7 1 0 -1.263996 2.142121 -0.507538 8 6 0 -1.414083 0.094671 0.319009 9 1 0 -2.474325 0.128382 0.007039 10 1 0 -1.421107 0.107195 1.429643 11 6 0 0.770205 -1.214152 -0.176044 12 1 0 1.141894 -2.053209 0.440591 13 1 0 1.124957 -1.413331 -1.206147 14 6 0 -0.770480 -1.213999 -0.175978 15 1 0 -1.125355 -1.413233 -1.206027 16 1 0 -1.142282 -2.052910 0.440787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100468 4.6013657 2.5814632 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 146.4775772423 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\last_irc_structure_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 -0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177978035904E-02 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 0.000088425 -0.000155181 -0.000018190 2 1 -0.000050073 0.000002928 0.000103289 3 1 0.000030258 0.000153253 -0.000080574 4 6 0.000029153 -0.000033762 0.000037270 5 1 -0.000093013 0.000069976 -0.000041222 6 6 0.000029576 0.000033199 0.000037297 7 1 -0.000093894 -0.000068585 -0.000041200 8 6 0.000090510 0.000153995 -0.000018252 9 1 0.000028169 -0.000153498 -0.000080633 10 1 -0.000050090 -0.000002332 0.000103329 11 6 -0.000054246 0.000017768 0.000005509 12 1 0.000053719 0.000024328 0.000041311 13 1 -0.000003456 0.000033199 -0.000047386 14 6 -0.000054673 -0.000017022 0.000005368 15 1 -0.000003861 -0.000033160 -0.000047368 16 1 0.000053497 -0.000025107 0.000041453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155181 RMS 0.000066695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169645 RMS 0.000041986 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= -7.53D-06 DEPred=-6.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9474D-01 Trust test= 1.08D+00 RLast= 6.49D-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 0.28578 0.30489 Eigenvalues --- 0.32020 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34501 0.35495 Eigenvalues --- 0.37242 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95970193D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06470 -0.00629 -0.05842 Iteration 1 RMS(Cart)= 0.00132505 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 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 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R7 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R8 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R13 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A3 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A4 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A6 1.95074 0.00002 0.00031 0.00020 0.00050 1.95124 A7 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A8 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A11 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09103 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A13 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A14 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A15 1.95076 0.00002 0.00031 0.00020 0.00051 1.95127 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91129 A19 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90171 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A21 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A24 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A25 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A26 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A27 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90171 A28 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 1.75407 -0.00002 -0.00142 -0.00089 -0.00231 1.75175 D2 -1.38387 -0.00003 -0.00128 -0.00106 -0.00235 -1.38622 D3 -0.27493 -0.00002 -0.00128 -0.00090 -0.00218 -0.27711 D4 2.87031 -0.00003 -0.00114 -0.00107 -0.00221 2.86810 D5 -2.41827 0.00001 -0.00131 -0.00038 -0.00169 -2.41997 D6 0.72697 0.00000 -0.00117 -0.00055 -0.00173 0.72524 D7 -0.73788 -0.00001 0.00120 0.00047 0.00167 -0.73621 D8 -2.74366 0.00000 0.00129 0.00059 0.00188 -2.74178 D9 1.41461 -0.00001 0.00123 0.00065 0.00188 1.41649 D10 1.28489 0.00000 0.00110 0.00061 0.00171 1.28660 D11 -0.72089 0.00001 0.00119 0.00073 0.00192 -0.71897 D12 -2.84581 0.00000 0.00112 0.00080 0.00192 -2.84389 D13 -2.84048 0.00000 0.00110 0.00032 0.00142 -2.83906 D14 1.43693 0.00000 0.00119 0.00044 0.00163 1.43856 D15 -0.68799 0.00000 0.00112 0.00051 0.00163 -0.68637 D16 3.13770 0.00001 -0.00015 0.00019 0.00004 3.13773 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13768 -0.00001 0.00015 -0.00019 -0.00004 -3.13772 D20 -2.87029 0.00003 0.00114 0.00107 0.00222 -2.86808 D21 1.38391 0.00003 0.00128 0.00107 0.00235 1.38626 D22 -0.72694 0.00000 0.00117 0.00056 0.00173 -0.72521 D23 0.27497 0.00002 0.00128 0.00090 0.00218 0.27715 D24 -1.75402 0.00002 0.00142 0.00089 0.00232 -1.75171 D25 2.41832 -0.00001 0.00131 0.00038 0.00170 2.42001 D26 0.68782 0.00000 -0.00112 -0.00051 -0.00163 0.68619 D27 -1.43710 0.00000 -0.00119 -0.00045 -0.00163 -1.43873 D28 2.84031 0.00000 -0.00110 -0.00032 -0.00142 2.83889 D29 2.84565 0.00000 -0.00112 -0.00080 -0.00192 2.84373 D30 0.72073 -0.00001 -0.00119 -0.00074 -0.00192 0.71880 D31 -1.28505 0.00000 -0.00110 -0.00061 -0.00171 -1.28676 D32 -1.41477 0.00001 -0.00123 -0.00066 -0.00189 -1.41666 D33 2.74349 0.00000 -0.00129 -0.00059 -0.00189 2.74160 D34 0.73771 0.00001 -0.00120 -0.00047 -0.00168 0.73603 D35 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D36 2.12361 -0.00001 0.00010 -0.00024 -0.00014 2.12347 D37 -2.14595 0.00000 -0.00002 -0.00019 -0.00021 -2.14615 D38 2.14618 0.00000 0.00002 0.00019 0.00021 2.14639 D39 -2.01351 -0.00001 0.00012 -0.00005 0.00008 -2.01344 D40 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D41 -2.12337 0.00001 -0.00010 0.00025 0.00014 -2.12323 D42 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D43 2.01375 0.00001 -0.00012 0.00005 -0.00007 2.01369 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.271737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079789 1.415121 0.317994 2 1 0 -0.166067 1.424541 1.425476 3 1 0 -0.085026 2.475139 0.002586 4 6 0 -1.256863 0.677517 -0.248979 5 1 0 -2.070094 1.278599 -0.640236 6 6 0 -1.266028 -0.660107 -0.249287 7 1 0 -2.087418 -1.249808 -0.640818 8 6 0 -0.099186 -1.414040 0.317360 9 1 0 -0.118940 -2.473734 0.001441 10 1 0 -0.185635 -1.422813 1.424835 11 6 0 1.254277 0.761821 -0.088409 12 1 0 2.052879 1.128018 0.583015 13 1 0 1.524254 1.114969 -1.102911 14 6 0 1.243737 -0.778902 -0.088666 15 1 0 1.508988 -1.135367 -1.103255 16 1 0 2.037171 -1.156213 0.582730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133467 2.160540 0.000000 5 H 2.213178 2.813145 2.405290 1.084309 0.000000 6 C 2.456734 2.891454 3.359758 1.337656 2.134935 7 H 3.471562 3.887584 4.277707 2.134934 2.528467 8 C 2.829227 3.047940 3.901922 2.456739 3.471566 9 H 3.901914 4.150500 4.948990 3.359757 4.277705 10 H 3.047978 2.847421 4.150535 2.891465 3.887587 11 C 1.540031 2.179087 2.176573 2.517681 3.409254 12 H 2.168164 2.391942 2.592734 3.442319 4.303245 13 H 2.163796 3.057084 2.379489 2.941968 3.627696 14 C 2.594384 3.022472 3.516066 2.898251 3.939418 15 H 3.324026 3.969058 4.098722 3.415592 4.341825 16 H 3.341162 3.496394 4.245822 3.860696 4.928852 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213175 0.000000 9 H 2.160537 2.405286 1.105960 0.000000 10 H 2.133460 2.813118 1.110879 1.770575 0.000000 11 C 2.898224 3.939383 2.594394 3.516051 3.022562 12 H 3.860733 4.928882 3.341259 4.245897 3.496618 13 H 3.415442 4.341644 3.323945 4.098593 3.969075 14 C 2.517704 3.409284 1.540032 2.176571 2.179085 15 H 2.942082 3.627820 2.163799 2.379438 3.057059 16 H 3.442310 4.303263 2.168160 2.592793 2.391879 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766907 0.000000 14 C 1.540760 2.177661 2.166594 0.000000 15 H 2.166591 2.874410 2.250388 1.107617 0.000000 16 H 2.177661 2.284285 2.874498 1.105746 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 1.414620 0.094294 0.318264 2 1 0 1.423685 0.107251 1.429030 3 1 0 2.474514 0.127502 0.004148 4 6 0 0.668990 1.301273 -0.169854 5 1 0 1.264502 2.142612 -0.506364 6 6 0 -0.668665 1.301432 -0.169878 7 1 0 -1.263965 2.142913 -0.506410 8 6 0 -1.414607 0.094641 0.318231 9 1 0 -2.474476 0.128095 0.004053 10 1 0 -1.423736 0.107647 1.428997 11 6 0 0.770236 -1.214365 -0.175576 12 1 0 1.141939 -2.053111 0.441689 13 1 0 1.124986 -1.414319 -1.205617 14 6 0 -0.770524 -1.214205 -0.175508 15 1 0 -1.125402 -1.414215 -1.205494 16 1 0 -1.142346 -2.052799 0.441892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008560 2.5802373 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 146.4656805693 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\last_irc_structure_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178023356827E-02 A.U. after 9 cycles NFock= 8 Conv=0.20D-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 0.000016711 -0.000095133 -0.000000618 2 1 -0.000019090 -0.000004823 0.000014383 3 1 0.000002784 0.000051262 -0.000024153 4 6 0.000050028 -0.000061133 0.000013106 5 1 -0.000024682 0.000017236 -0.000001893 6 6 0.000050854 0.000060352 0.000013181 7 1 -0.000024891 -0.000016863 -0.000001875 8 6 0.000017984 0.000094948 -0.000000697 9 1 0.000002071 -0.000051261 -0.000024186 10 1 -0.000019029 0.000005056 0.000014412 11 6 -0.000037864 -0.000024750 0.000007950 12 1 0.000008941 -0.000004362 0.000006903 13 1 0.000002378 0.000003531 -0.000015729 14 6 -0.000037622 0.000025280 0.000007908 15 1 0.000002384 -0.000003564 -0.000015688 16 1 0.000009044 0.000004223 0.000006995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095133 RMS 0.000030949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067682 RMS 0.000016164 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= -4.53D-07 DEPred=-4.27D-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 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27428 0.28300 0.30493 Eigenvalues --- 0.31273 0.32468 0.32762 0.32848 0.32943 Eigenvalues --- 0.32970 0.33011 0.33064 0.34538 0.35495 Eigenvalues --- 0.35962 0.58161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32465837D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14563 -0.08967 -0.14307 0.08711 Iteration 1 RMS(Cart)= 0.00016666 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 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R12 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R16 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A3 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A6 1.95124 0.00001 0.00004 0.00004 0.00008 1.95133 A7 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A8 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A11 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A12 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A14 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A15 1.95127 0.00001 0.00004 0.00004 0.00008 1.95135 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91129 0.00001 0.00011 0.00007 0.00018 1.91148 A19 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A20 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A21 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A25 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A26 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90171 0.00001 0.00002 0.00002 0.00004 1.90174 A28 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A29 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 1.75175 -0.00001 -0.00063 0.00011 -0.00052 1.75123 D2 -1.38622 0.00000 -0.00022 -0.00008 -0.00030 -1.38652 D3 -0.27711 0.00000 -0.00063 0.00014 -0.00049 -0.27760 D4 2.86810 0.00000 -0.00022 -0.00004 -0.00026 2.86784 D5 -2.41997 0.00000 -0.00049 0.00013 -0.00035 -2.42032 D6 0.72524 0.00001 -0.00008 -0.00005 -0.00013 0.72512 D7 -0.73621 0.00000 0.00016 -0.00003 0.00012 -0.73608 D8 -2.74178 -0.00001 0.00013 -0.00006 0.00008 -2.74170 D9 1.41649 -0.00001 0.00013 -0.00005 0.00008 1.41656 D10 1.28660 0.00001 0.00021 0.00004 0.00025 1.28685 D11 -0.71897 0.00000 0.00019 0.00002 0.00021 -0.71877 D12 -2.84389 0.00000 0.00018 0.00002 0.00021 -2.84369 D13 -2.83906 0.00000 0.00009 0.00006 0.00016 -2.83891 D14 1.43856 0.00000 0.00007 0.00004 0.00011 1.43867 D15 -0.68637 -0.00001 0.00007 0.00004 0.00011 -0.68626 D16 3.13773 -0.00001 -0.00044 0.00020 -0.00024 3.13749 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13772 0.00001 0.00044 -0.00020 0.00024 -3.13747 D20 -2.86808 0.00000 0.00022 0.00004 0.00026 -2.86781 D21 1.38626 0.00000 0.00022 0.00008 0.00030 1.38655 D22 -0.72521 -0.00001 0.00008 0.00005 0.00013 -0.72508 D23 0.27715 0.00000 0.00063 -0.00014 0.00049 0.27764 D24 -1.75171 0.00001 0.00063 -0.00010 0.00053 -1.75118 D25 2.42001 0.00000 0.00049 -0.00013 0.00036 2.42037 D26 0.68619 0.00001 -0.00007 -0.00005 -0.00012 0.68608 D27 -1.43873 0.00000 -0.00007 -0.00005 -0.00012 -1.43885 D28 2.83889 0.00000 -0.00010 -0.00007 -0.00016 2.83873 D29 2.84373 0.00000 -0.00019 -0.00003 -0.00021 2.84352 D30 0.71880 0.00000 -0.00019 -0.00003 -0.00021 0.71859 D31 -1.28676 -0.00001 -0.00021 -0.00005 -0.00026 -1.28702 D32 -1.41666 0.00001 -0.00013 0.00005 -0.00008 -1.41674 D33 2.74160 0.00001 -0.00013 0.00005 -0.00008 2.74151 D34 0.73603 0.00000 -0.00016 0.00003 -0.00013 0.73591 D35 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D36 2.12347 0.00000 -0.00001 0.00000 -0.00001 2.12346 D37 -2.14615 0.00000 0.00000 -0.00001 -0.00001 -2.14616 D38 2.14639 0.00000 0.00000 0.00001 0.00001 2.14641 D39 -2.01344 0.00000 -0.00001 0.00001 0.00000 -2.01344 D40 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D41 -2.12323 0.00000 0.00001 0.00001 0.00002 -2.12321 D42 0.00013 0.00000 0.00000 0.00000 0.00001 0.00013 D43 2.01369 0.00000 0.00001 0.00000 0.00001 2.01369 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.675848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6616 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5095 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0827 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5989 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7981 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8869 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8067 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.306 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.807 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8866 -DE/DX = 0.0 ! ! A13 A(6,8,9) 111.0824 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.661 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.7995 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0108 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5986 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5091 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.9601 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5179 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7286 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6836 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7292 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.518 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9597 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6834 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9342 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3681 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4247 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8773 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3299 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6538 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5534 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -42.1816 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -157.0922 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 81.1587 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 73.7166 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -41.1941 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -162.9431 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -162.6662 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 82.4232 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3259 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7789 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0009 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.778 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -164.3286 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 79.4267 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5516 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 15.8794 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -100.3654 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6564 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.3159 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -82.4333 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 162.6563 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 162.9337 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 41.1844 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -73.726 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -81.1687 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 157.0821 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 42.1717 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0068 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 121.666 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -122.9655 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 122.9793 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3615 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.007 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -121.6519 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0072 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079789 1.415121 0.317994 2 1 0 -0.166067 1.424541 1.425476 3 1 0 -0.085026 2.475139 0.002586 4 6 0 -1.256863 0.677517 -0.248979 5 1 0 -2.070094 1.278599 -0.640236 6 6 0 -1.266028 -0.660107 -0.249287 7 1 0 -2.087418 -1.249808 -0.640818 8 6 0 -0.099186 -1.414040 0.317360 9 1 0 -0.118940 -2.473734 0.001441 10 1 0 -0.185635 -1.422813 1.424835 11 6 0 1.254277 0.761821 -0.088409 12 1 0 2.052879 1.128018 0.583015 13 1 0 1.524254 1.114969 -1.102911 14 6 0 1.243737 -0.778902 -0.088666 15 1 0 1.508988 -1.135367 -1.103255 16 1 0 2.037171 -1.156213 0.582730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133467 2.160540 0.000000 5 H 2.213178 2.813145 2.405290 1.084309 0.000000 6 C 2.456734 2.891454 3.359758 1.337656 2.134935 7 H 3.471562 3.887584 4.277707 2.134934 2.528467 8 C 2.829227 3.047940 3.901922 2.456739 3.471566 9 H 3.901914 4.150500 4.948990 3.359757 4.277705 10 H 3.047978 2.847421 4.150535 2.891465 3.887587 11 C 1.540031 2.179087 2.176573 2.517681 3.409254 12 H 2.168164 2.391942 2.592734 3.442319 4.303245 13 H 2.163796 3.057084 2.379489 2.941968 3.627696 14 C 2.594384 3.022472 3.516066 2.898251 3.939418 15 H 3.324026 3.969058 4.098722 3.415592 4.341825 16 H 3.341162 3.496394 4.245822 3.860696 4.928852 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213175 0.000000 9 H 2.160537 2.405286 1.105960 0.000000 10 H 2.133460 2.813118 1.110879 1.770575 0.000000 11 C 2.898224 3.939383 2.594394 3.516051 3.022562 12 H 3.860733 4.928882 3.341259 4.245897 3.496618 13 H 3.415442 4.341644 3.323945 4.098593 3.969075 14 C 2.517704 3.409284 1.540032 2.176571 2.179085 15 H 2.942082 3.627820 2.163799 2.379438 3.057059 16 H 3.442310 4.303263 2.168160 2.592793 2.391879 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766907 0.000000 14 C 1.540760 2.177661 2.166594 0.000000 15 H 2.166591 2.874410 2.250388 1.107617 0.000000 16 H 2.177661 2.284285 2.874498 1.105746 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 1.414620 0.094294 0.318264 2 1 0 1.423685 0.107251 1.429030 3 1 0 2.474514 0.127502 0.004148 4 6 0 0.668990 1.301273 -0.169854 5 1 0 1.264502 2.142612 -0.506364 6 6 0 -0.668665 1.301432 -0.169878 7 1 0 -1.263965 2.142913 -0.506410 8 6 0 -1.414607 0.094641 0.318231 9 1 0 -2.474476 0.128095 0.004053 10 1 0 -1.423736 0.107647 1.428997 11 6 0 0.770236 -1.214365 -0.175576 12 1 0 1.141939 -2.053111 0.441689 13 1 0 1.124986 -1.414319 -1.205617 14 6 0 -0.770524 -1.214205 -0.175508 15 1 0 -1.125402 -1.414215 -1.205494 16 1 0 -1.142346 -2.052799 0.441892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008560 2.5802373 ********************************************************************** 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 0.35647 -0.46430 0.01531 0.36647 0.07362 2 1PX -0.09267 -0.02195 -0.02416 0.11416 0.00741 3 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 4 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 5 2 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 6 3 H 1S 0.12784 -0.22542 -0.00168 0.21368 0.04001 7 4 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 8 1PX -0.07195 -0.15573 -0.13512 0.20381 0.20604 9 1PY -0.09512 0.07844 0.05043 -0.16647 0.01368 10 1PZ 0.02966 -0.02936 0.00071 0.09573 0.01262 11 5 H 1S 0.10934 -0.10023 0.18333 -0.11820 0.20148 12 6 C 1S 0.35188 0.19877 0.43325 -0.20259 -0.28110 13 1PX 0.07193 -0.15577 0.13511 -0.20384 0.20605 14 1PY -0.09513 -0.07840 0.05038 -0.16642 -0.01372 15 1PZ 0.02966 0.02936 0.00072 0.09573 -0.01262 16 7 H 1S 0.10934 0.10021 0.18335 -0.11820 -0.20147 17 8 C 1S 0.35646 0.46431 0.01537 0.36646 -0.07363 18 1PX 0.09267 -0.02195 0.02420 -0.11416 0.00734 19 1PY -0.00582 -0.00881 0.18617 0.01413 -0.27944 20 1PZ -0.03727 -0.02467 -0.00130 0.08373 -0.01299 21 9 H 1S 0.12784 0.22542 -0.00166 0.21368 -0.04001 22 10 H 1S 0.14654 0.19401 0.00661 0.21340 -0.04099 23 11 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 24 1PX -0.04846 -0.14710 0.07131 0.14551 -0.18697 25 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 26 1PZ 0.02014 -0.02737 0.00587 0.09191 0.00555 27 12 H 1S 0.13565 -0.11427 -0.18867 -0.10175 -0.22130 28 13 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 29 14 C 1S 0.35636 0.24379 -0.38380 -0.19727 0.34951 30 1PX 0.04848 -0.14707 -0.07131 -0.14547 -0.18698 31 1PY 0.07674 0.07746 0.06884 0.15985 -0.06296 32 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00553 33 15 H 1S 0.14209 0.11449 -0.17205 -0.12809 0.20122 34 16 H 1S 0.13565 0.11430 -0.18866 -0.10174 0.22130 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 -0.21254 0.02343 -0.01948 -0.01641 -0.03687 2 1PX -0.12821 0.33690 0.01079 -0.03939 -0.25710 3 1PY 0.06620 0.00957 -0.06073 0.39729 0.00594 4 1PZ -0.22489 -0.06064 0.30972 0.14632 0.37337 5 2 H 1S -0.24225 -0.02474 0.20188 0.10222 0.25023 6 3 H 1S -0.13698 0.23885 -0.06266 -0.05721 -0.28493 7 4 C 1S 0.26386 0.02193 0.01150 0.01731 0.08312 8 1PX 0.17551 0.23106 -0.07569 0.28006 0.03428 9 1PY 0.11919 0.29521 0.19256 -0.08332 0.07501 10 1PZ -0.07908 -0.13940 0.07340 0.21881 0.04503 11 5 H 1S 0.27121 0.27290 0.06112 0.02868 0.09393 12 6 C 1S -0.26386 0.02199 0.01145 0.01728 -0.08312 13 1PX 0.17542 -0.23102 0.07577 -0.28008 0.03440 14 1PY -0.11922 0.29529 0.19251 -0.08328 -0.07499 15 1PZ 0.07904 -0.13942 0.07343 0.21880 -0.04504 16 7 H 1S -0.27117 0.27296 0.06105 0.02865 -0.09397 17 8 C 1S 0.21255 0.02338 -0.01943 -0.01640 0.03688 18 1PX -0.12830 -0.33687 -0.01084 0.03945 -0.25712 19 1PY -0.06615 0.00966 -0.06071 0.39728 -0.00598 20 1PZ 0.22480 -0.06069 0.30980 0.14624 -0.37335 21 9 H 1S 0.13704 0.23882 -0.06264 -0.05717 0.28496 22 10 H 1S 0.24221 -0.02479 0.20195 0.10218 -0.25020 23 11 C 1S 0.18457 -0.00173 0.00428 -0.00725 0.05838 24 1PX 0.07747 0.16892 -0.01286 -0.28530 0.00064 25 1PY -0.10950 -0.16955 -0.20872 -0.24021 -0.13720 26 1PZ -0.11188 -0.10106 0.38362 -0.16277 0.22344 27 12 H 1S 0.11730 0.08625 0.25483 -0.00689 0.20354 28 13 H 1S 0.18239 0.12092 -0.21739 0.07187 -0.10557 29 14 C 1S -0.18457 -0.00169 0.00423 -0.00726 -0.05839 30 1PX 0.07744 -0.16898 0.01287 0.28524 0.00061 31 1PY 0.10952 -0.16954 -0.20868 -0.24024 0.13719 32 1PZ 0.11175 -0.10108 0.38366 -0.16281 -0.22344 33 15 H 1S -0.18232 0.12097 -0.21743 0.07189 0.10557 34 16 H 1S -0.11734 0.08625 0.25481 -0.00694 -0.20355 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 0.01328 -0.09728 0.00589 0.02358 -0.00278 2 1PX -0.13173 0.43202 -0.00084 -0.02627 -0.32957 3 1PY -0.06225 -0.00549 -0.17508 -0.34462 -0.03026 4 1PZ -0.11132 0.13578 0.31436 -0.17282 0.03547 5 2 H 1S -0.07747 0.05464 0.24649 -0.13166 0.02972 6 3 H 1S -0.06476 0.24175 -0.06886 0.02366 -0.27713 7 4 C 1S -0.02869 -0.03643 -0.06265 0.01257 0.01289 8 1PX 0.34777 0.00352 -0.09855 0.00099 0.26340 9 1PY 0.10835 0.27833 0.28674 0.15491 0.01535 10 1PZ -0.15628 -0.08457 0.05330 -0.12729 0.08849 11 5 H 1S 0.23085 0.17450 0.07919 0.14810 0.12162 12 6 C 1S -0.02871 0.03643 -0.06265 -0.01258 0.01288 13 1PX -0.34773 0.00346 0.09861 0.00112 -0.26340 14 1PY 0.10842 -0.27831 0.28676 -0.15490 0.01531 15 1PZ -0.15630 0.08456 0.05329 0.12724 0.08856 16 7 H 1S 0.23083 -0.17449 0.07923 -0.14817 0.12153 17 8 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 18 1PX 0.13166 0.43203 0.00078 -0.02638 0.32954 19 1PY -0.06227 0.00535 -0.17510 0.34462 -0.03013 20 1PZ -0.11137 -0.13576 0.31439 0.17280 0.03556 21 9 H 1S -0.06470 -0.24174 -0.06887 -0.02351 -0.27713 22 10 H 1S -0.07751 -0.05464 0.24650 0.13166 0.02977 23 11 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 24 1PX -0.29982 0.00479 -0.10521 0.02819 0.44149 25 1PY 0.24703 -0.27680 0.20712 0.24332 0.03269 26 1PZ 0.19558 0.04922 -0.25165 0.34974 -0.02800 27 12 H 1S -0.09556 0.16303 -0.24677 0.01672 0.08099 28 13 H 1S -0.20168 -0.01626 0.14498 -0.29554 0.12431 29 14 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 30 1PX 0.29989 0.00488 0.10523 0.02839 -0.44147 31 1PY 0.24698 0.27683 0.20707 -0.24335 0.03265 32 1PZ 0.19553 -0.04924 -0.25162 -0.34973 -0.02820 33 15 H 1S -0.20169 0.01624 0.14493 0.29549 0.12450 34 16 H 1S -0.09556 -0.16306 -0.24674 -0.01682 0.08095 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 -0.01461 -0.00831 -0.01452 -0.06337 -0.08407 2 1PX -0.01003 0.04316 0.01589 0.05875 0.19134 3 1PY -0.24045 -0.04444 0.01454 0.47982 0.04921 4 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08193 5 2 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 6 3 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 7 4 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05218 8 1PX -0.02385 -0.01123 0.00158 -0.07910 0.13540 9 1PY 0.25937 0.22783 0.25099 0.19629 -0.09414 10 1PZ -0.08385 0.59320 0.64115 -0.10658 -0.01804 11 5 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 13 1PX -0.02390 0.01126 0.00155 0.07915 0.13544 14 1PY -0.25937 0.22783 -0.25100 0.19628 0.09413 15 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 16 7 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08411 18 1PX -0.00999 -0.04317 0.01588 -0.05863 0.19138 19 1PY 0.24046 -0.04443 -0.01455 0.47983 -0.04929 20 1PZ -0.20880 -0.18217 0.00403 0.04522 -0.08196 21 9 H 1S 0.07314 0.08339 -0.03464 -0.01504 0.15981 22 10 H 1S -0.16773 -0.18436 0.11202 -0.00162 0.01461 23 11 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 24 1PX 0.01351 0.00331 0.05052 0.10695 0.59158 25 1PY 0.24076 0.10045 0.07813 0.34716 0.08192 26 1PZ -0.27835 0.05949 0.03008 0.12199 0.02989 27 12 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 28 13 H 1S 0.19562 -0.04040 -0.00772 0.07913 -0.05659 29 14 C 1S -0.00985 0.05004 -0.03814 0.11922 0.14089 30 1PX 0.01346 -0.00328 0.05050 -0.10681 0.59158 31 1PY -0.24076 0.10044 -0.07814 0.34719 -0.08210 32 1PZ 0.27835 0.05949 -0.03008 0.12196 -0.02995 33 15 H 1S -0.19559 -0.04041 0.00772 0.07915 0.05658 34 16 H 1S 0.28519 -0.01136 0.01892 0.11493 0.07038 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 0.24776 -0.01601 -0.17357 0.05481 0.03043 2 1PX -0.31418 -0.02027 0.25492 -0.20016 0.20703 3 1PY 0.08677 0.48036 0.00030 0.04202 0.00586 4 1PZ -0.27829 -0.00224 0.22549 0.12358 -0.31967 5 2 H 1S 0.12122 0.01618 -0.11440 -0.18837 0.31382 6 3 H 1S 0.03526 0.02094 -0.04013 0.19858 -0.32307 7 4 C 1S -0.17020 -0.15861 0.07398 -0.05219 -0.11732 8 1PX -0.12873 -0.20204 0.29182 -0.03368 0.18294 9 1PY 0.31413 0.19915 -0.14508 0.05139 0.09993 10 1PZ -0.09557 -0.13981 -0.00372 -0.03645 0.03567 11 5 H 1S -0.08693 0.05463 -0.13785 0.00771 -0.06893 12 6 C 1S -0.17018 0.15861 -0.07399 -0.05218 0.11731 13 1PX 0.12878 -0.20210 0.29186 0.03368 0.18292 14 1PY 0.31407 -0.19911 0.14503 0.05136 -0.09999 15 1PZ -0.09557 0.13981 0.00372 -0.03647 -0.03566 16 7 H 1S -0.08694 -0.05462 0.13785 0.00770 0.06896 17 8 C 1S 0.24775 0.01601 0.17358 0.05479 -0.03045 18 1PX 0.31418 -0.02039 0.25496 0.20017 0.20703 19 1PY 0.08667 -0.48036 -0.00034 0.04199 -0.00591 20 1PZ -0.27826 0.00227 -0.22547 0.12367 0.31970 21 9 H 1S 0.03524 -0.02094 0.04014 0.19863 0.32311 22 10 H 1S 0.12122 -0.01619 0.11439 -0.18845 -0.31383 23 11 C 1S -0.09817 0.15221 0.24524 -0.02920 0.03626 24 1PX -0.05668 0.06127 -0.24279 -0.00050 -0.10910 25 1PY -0.18627 0.31367 0.23913 -0.16201 0.06186 26 1PZ -0.13519 0.10173 0.15193 0.33699 -0.16188 27 12 H 1S 0.04914 0.06288 -0.02738 -0.31434 0.15307 28 13 H 1S -0.09944 0.00930 0.09242 0.34283 -0.14571 29 14 C 1S -0.09819 -0.15221 -0.24524 -0.02917 -0.03627 30 1PX 0.05656 0.06120 -0.24286 0.00050 -0.10909 31 1PY -0.18630 -0.31370 -0.23912 -0.16195 -0.06177 32 1PZ -0.13517 -0.10168 -0.15184 0.33708 0.16180 33 15 H 1S -0.09944 -0.00929 -0.09236 0.34288 0.14562 34 16 H 1S 0.04914 -0.06290 0.02735 -0.31439 -0.15297 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 -0.05937 -0.23095 -0.20964 -0.09385 0.27067 2 1PX -0.24833 -0.01785 -0.00730 0.01982 0.14895 3 1PY 0.01103 -0.05743 0.02104 0.02104 0.12619 4 1PZ 0.23839 0.01997 -0.26762 -0.20226 0.03089 5 2 H 1S -0.21073 0.13318 0.35563 0.24306 -0.18347 6 3 H 1S 0.34549 0.18182 0.05346 -0.00962 -0.27929 7 4 C 1S -0.13044 0.39309 -0.16163 0.20874 -0.24360 8 1PX -0.08659 -0.20465 -0.12600 -0.08609 -0.22247 9 1PY -0.09331 0.00935 -0.15009 0.15565 -0.10060 10 1PZ 0.01976 -0.00650 0.08268 -0.03348 0.03355 11 5 H 1S 0.22089 -0.20354 0.29579 -0.22675 0.35014 12 6 C 1S -0.13047 -0.39309 -0.16100 -0.20923 -0.24359 13 1PX 0.08654 -0.20465 0.12623 -0.08574 0.22245 14 1PY -0.09331 -0.00931 -0.14971 -0.15607 -0.10062 15 1PZ 0.01977 0.00650 0.08260 0.03371 0.03355 16 7 H 1S 0.22088 0.20356 0.29516 0.22763 0.35012 17 8 C 1S -0.05935 0.23093 -0.20994 0.09328 0.27066 18 1PX 0.24828 -0.01786 0.00726 0.01984 -0.14892 19 1PY 0.01098 0.05742 0.02108 -0.02094 0.12624 20 1PZ 0.23833 -0.02002 -0.26818 0.20153 0.03086 21 9 H 1S 0.34542 -0.18185 0.05345 0.00977 -0.27929 22 10 H 1S -0.21065 -0.13312 0.35633 -0.24210 -0.18345 23 11 C 1S -0.08496 0.01244 -0.12965 0.06849 0.09919 24 1PX -0.02651 0.01264 -0.06038 0.00892 0.04590 25 1PY 0.12488 0.17355 0.07173 -0.15206 -0.06954 26 1PZ -0.17996 -0.21390 0.14176 0.31296 -0.00799 27 12 H 1S 0.26099 0.21138 0.06168 -0.31458 -0.10103 28 13 H 1S -0.08797 -0.18172 0.21442 0.19481 -0.07926 29 14 C 1S -0.08496 -0.01246 -0.12948 -0.06882 0.09923 30 1PX 0.02655 0.01263 0.06037 0.00908 -0.04592 31 1PY 0.12484 -0.17352 0.07134 0.15222 -0.06956 32 1PZ -0.17997 0.21392 0.14262 -0.31259 -0.00795 33 15 H 1S -0.08797 0.18174 0.21497 -0.19423 -0.07927 34 16 H 1S 0.26099 -0.21137 0.06083 0.31473 -0.10109 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05613 -0.21847 -0.07616 0.33556 2 1PX -0.25471 -0.09337 0.07604 0.11380 3 1PY 0.03706 0.10030 0.04182 0.02315 4 1PZ 0.04038 -0.02428 0.00441 0.12161 5 2 H 1S 0.00135 0.15657 0.05146 -0.29517 6 3 H 1S 0.24331 0.19993 -0.00379 -0.24023 7 4 C 1S -0.15731 -0.03328 -0.01342 0.18141 8 1PX 0.37831 -0.02139 -0.12912 -0.11791 9 1PY 0.23051 -0.04784 -0.17774 0.23115 10 1PZ -0.10214 0.00957 0.05942 -0.11382 11 5 H 1S -0.24737 0.06080 0.19735 -0.23398 12 6 C 1S 0.15731 -0.03325 0.01341 -0.18141 13 1PX 0.37825 0.02150 -0.12907 -0.11797 14 1PY -0.23058 -0.04790 0.17776 -0.23112 15 1PZ 0.10215 0.00960 -0.05943 0.11381 16 7 H 1S 0.24735 0.06087 -0.19733 0.23397 17 8 C 1S 0.05622 -0.21845 0.07616 -0.33555 18 1PX -0.25475 0.09332 0.07602 0.11379 19 1PY -0.03702 0.10028 -0.04183 -0.02318 20 1PZ -0.04037 -0.02431 -0.00440 -0.12159 21 9 H 1S -0.24338 0.19986 0.00379 0.24022 22 10 H 1S -0.00142 0.15658 -0.05146 0.29515 23 11 C 1S 0.10518 0.34449 0.38811 0.08179 24 1PX 0.07535 0.21054 0.03847 -0.04317 25 1PY -0.08588 -0.10840 -0.14611 -0.10584 26 1PZ -0.10471 -0.04381 -0.09332 -0.09960 27 12 H 1S -0.08579 -0.29997 -0.29653 -0.04665 28 13 H 1S -0.18615 -0.30680 -0.35076 -0.12046 29 14 C 1S -0.10526 0.34451 -0.38806 -0.08178 30 1PX 0.07543 -0.21055 0.03848 -0.04316 31 1PY 0.08589 -0.10837 0.14609 0.10585 32 1PZ 0.10471 -0.04375 0.09329 0.09958 33 15 H 1S 0.18621 -0.30678 0.35071 0.12044 34 16 H 1S 0.08585 -0.30001 0.29649 0.04663 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07143 3 1PY -0.00489 0.00385 0.98622 4 1PZ 0.02502 -0.04291 -0.00280 1.11546 5 2 H 1S 0.50142 -0.02128 0.00080 0.84195 0.85915 6 3 H 1S 0.51152 0.79753 0.02525 -0.27148 0.01888 7 4 C 1S 0.22992 -0.24852 0.37785 -0.16561 0.00336 8 1PX 0.20319 -0.11693 0.31549 -0.13473 -0.00173 9 1PY -0.35827 0.32211 -0.41268 0.24940 0.01643 10 1PZ 0.13320 -0.12539 0.23319 0.05279 0.03729 11 5 H 1S -0.01888 0.01356 -0.02381 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00113 13 1PX -0.00741 0.01831 -0.02201 0.00480 0.00493 14 1PY 0.00461 0.01266 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05535 -0.10152 16 7 H 1S 0.04484 -0.04395 0.06671 -0.02622 0.00243 17 8 C 1S -0.02937 0.02117 0.00265 0.01226 0.00348 18 1PX -0.02117 0.01070 0.00008 0.01696 0.00802 19 1PY 0.00265 -0.00009 -0.05052 -0.00203 0.00101 20 1PZ 0.01226 -0.01696 -0.00202 -0.01505 0.00666 21 9 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 22 10 H 1S 0.00348 -0.00802 0.00101 0.00666 0.02292 23 11 C 1S 0.19918 -0.20418 -0.36126 -0.14444 0.00244 24 1PX 0.15644 -0.05088 -0.26632 -0.10272 -0.00126 25 1PY 0.38533 -0.31301 -0.51643 -0.23132 0.00141 26 1PZ 0.14133 -0.11272 -0.23041 -0.01710 -0.00914 27 12 H 1S -0.00896 0.00884 0.00103 0.00196 -0.01781 28 13 H 1S 0.00069 -0.00157 0.00514 0.00737 0.05904 29 14 C 1S -0.00054 0.01077 -0.00219 -0.00862 -0.00612 30 1PX -0.00423 0.02268 0.02054 0.00405 0.00553 31 1PY -0.00698 -0.00527 0.00907 -0.00309 -0.01069 32 1PZ -0.00335 -0.00220 0.00410 -0.00143 -0.00308 33 15 H 1S 0.01978 -0.01592 -0.03126 -0.00801 0.00222 34 16 H 1S 0.01893 -0.01656 -0.03113 -0.01248 0.00427 6 7 8 9 10 6 3 H 1S 0.87131 7 4 C 1S -0.00724 1.11047 8 1PX 0.00195 0.04353 1.00389 9 1PY 0.00106 0.04577 0.03271 1.02297 10 1PZ -0.01395 -0.01435 -0.01149 -0.00459 1.01884 11 5 H 1S -0.01609 0.57468 0.43732 0.61864 -0.24776 12 6 C 1S 0.03708 0.32315 -0.50973 -0.00806 0.00511 13 1PX 0.04661 0.50973 -0.60684 0.00356 -0.00282 14 1PY 0.01251 -0.00818 -0.00337 0.24337 0.28810 15 1PZ 0.03481 0.00513 0.00284 0.28810 0.86012 16 7 H 1S -0.01149 -0.01880 0.02015 0.00330 -0.00429 17 8 C 1S 0.01014 -0.00181 0.00741 0.00461 -0.01142 18 1PX 0.00499 -0.01015 0.01831 -0.01266 -0.00677 19 1PY -0.00097 -0.00054 0.02201 0.00502 -0.01795 20 1PZ -0.00292 -0.00515 -0.00481 -0.02456 -0.05536 21 9 H 1S 0.00441 0.03708 -0.04660 0.01252 0.03481 22 10 H 1S -0.00153 0.00114 -0.00493 -0.03779 -0.10153 23 11 C 1S -0.01077 0.00013 0.00307 0.00373 0.00259 24 1PX 0.00513 0.00203 0.00738 0.00883 -0.00272 25 1PY -0.01094 -0.00616 -0.01056 0.00683 -0.02782 26 1PZ -0.00138 0.00737 0.00777 -0.00026 -0.00139 27 12 H 1S 0.00848 0.03573 0.02682 -0.04315 0.01995 28 13 H 1S -0.01529 0.00026 -0.00009 0.00384 0.01052 29 14 C 1S 0.03544 -0.02028 0.00322 0.02851 0.02946 30 1PX 0.05781 -0.01353 -0.01649 0.00882 -0.03438 31 1PY 0.00790 -0.01404 0.01083 0.02867 0.06097 32 1PZ 0.00442 -0.00570 0.00518 0.01157 0.02084 33 15 H 1S -0.00589 0.00354 0.00110 -0.00624 -0.00641 34 16 H 1S -0.00553 0.00627 -0.00187 -0.00820 -0.01382 11 12 13 14 15 11 5 H 1S 0.86557 12 6 C 1S -0.01880 1.11047 13 1PX -0.02015 -0.04352 1.00388 14 1PY 0.00331 0.04578 -0.03271 1.02298 15 1PZ -0.00429 -0.01436 0.01149 -0.00459 1.01883 16 7 H 1S -0.01336 0.57468 -0.43716 0.61874 -0.24777 17 8 C 1S 0.04484 0.22992 -0.20328 -0.35822 0.13320 18 1PX 0.04397 0.24862 -0.11710 -0.32219 0.12545 19 1PY 0.06670 0.37779 -0.31556 -0.41252 0.23316 20 1PZ -0.02622 -0.16561 0.13479 0.24937 0.05279 21 9 H 1S -0.01149 -0.00724 -0.00195 0.00106 -0.01395 22 10 H 1S 0.00243 0.00336 0.00174 0.01643 0.03730 23 11 C 1S 0.02591 -0.02028 -0.00321 0.02851 0.02947 24 1PX 0.01895 0.01353 -0.01650 -0.00881 0.03440 25 1PY 0.04537 -0.01405 -0.01082 0.02868 0.06096 26 1PZ 0.01614 -0.00570 -0.00518 0.01157 0.02084 27 12 H 1S -0.00913 0.00628 0.00187 -0.00821 -0.01382 28 13 H 1S 0.00305 0.00354 -0.00110 -0.00624 -0.00641 29 14 C 1S 0.00834 0.00013 -0.00307 0.00373 0.00259 30 1PX 0.00372 -0.00204 0.00738 -0.00883 0.00272 31 1PY 0.00451 -0.00616 0.01056 0.00683 -0.02782 32 1PZ 0.00274 0.00737 -0.00777 -0.00026 -0.00140 33 15 H 1S 0.00265 0.00027 0.00009 0.00384 0.01053 34 16 H 1S 0.00729 0.03573 -0.02683 -0.04314 0.01995 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 -0.00488 -0.00387 0.98622 20 1PZ 0.01790 0.02502 0.04291 -0.00280 1.11546 21 9 H 1S -0.01609 0.51152 -0.79751 0.02544 -0.27153 22 10 H 1S 0.02895 0.50142 0.02123 0.00083 0.84195 23 11 C 1S 0.00835 -0.00054 -0.01077 -0.00219 -0.00861 24 1PX -0.00372 0.00423 0.02267 -0.02054 -0.00405 25 1PY 0.00451 -0.00698 0.00526 0.00908 -0.00309 26 1PZ 0.00274 -0.00334 0.00220 0.00409 -0.00144 27 12 H 1S 0.00729 0.01894 0.01656 -0.03115 -0.01248 28 13 H 1S 0.00265 0.01977 0.01591 -0.03125 -0.00800 29 14 C 1S 0.02591 0.19918 0.20410 -0.36131 -0.14441 30 1PX -0.01894 -0.15635 -0.05075 0.26621 0.10264 31 1PY 0.04538 0.38538 0.31292 -0.51660 -0.23131 32 1PZ 0.01614 0.14130 0.11264 -0.23039 -0.01706 33 15 H 1S 0.00305 0.00069 0.00157 0.00514 0.00738 34 16 H 1S -0.00913 -0.00896 -0.00884 0.00103 0.00196 21 22 23 24 25 21 9 H 1S 0.87131 22 10 H 1S 0.01888 0.85915 23 11 C 1S 0.03544 -0.00612 1.08719 24 1PX -0.05781 -0.00554 0.02004 0.99636 25 1PY 0.00791 -0.01069 -0.03534 -0.02849 1.03165 26 1PZ 0.00442 -0.00308 -0.01239 -0.01256 -0.03484 27 12 H 1S -0.00553 0.00427 0.50941 0.26712 -0.62757 28 13 H 1S -0.00589 0.00222 0.50541 0.25528 -0.12640 29 14 C 1S -0.01077 0.00243 0.20388 -0.44196 0.03423 30 1PX -0.00513 0.00126 0.44196 -0.74197 0.02795 31 1PY -0.01094 0.00141 0.03414 -0.02778 0.09331 32 1PZ -0.00138 -0.00914 0.01650 -0.01592 0.01109 33 15 H 1S -0.01530 0.05904 -0.00658 0.00445 -0.00799 34 16 H 1S 0.00848 -0.01781 -0.00770 0.00789 -0.00522 26 27 28 29 30 26 1PZ 1.12818 27 12 H 1S 0.50081 0.87780 28 13 H 1S -0.79927 0.01494 0.87182 29 14 C 1S 0.01654 -0.00770 -0.00658 1.08719 30 1PX 0.01599 -0.00789 -0.00445 -0.02005 0.99638 31 1PY 0.01109 -0.00522 -0.00798 -0.03534 0.02850 32 1PZ 0.06651 -0.00928 0.00297 -0.01239 0.01256 33 15 H 1S 0.00297 0.03841 -0.02358 0.50541 -0.25537 34 16 H 1S -0.00928 -0.02390 0.03842 0.50941 -0.26721 31 32 33 34 31 1PY 1.03163 32 1PZ -0.03483 1.12819 33 15 H 1S -0.12645 -0.79924 0.87183 34 16 H 1S -0.62745 0.50091 0.01494 0.87780 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07143 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.87131 7 4 C 1S 0.00000 1.11047 8 1PX 0.00000 0.00000 1.00389 9 1PY 0.00000 0.00000 0.00000 1.02297 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 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 0.86557 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00388 14 1PY 0.00000 0.00000 0.00000 1.02298 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 0.87131 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99636 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03165 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 1.12818 27 12 H 1S 0.00000 0.87780 28 13 H 1S 0.00000 0.00000 0.87182 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99638 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 1.03163 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87183 34 16 H 1S 0.00000 0.00000 0.00000 0.87780 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07143 3 1PY 0.98622 4 1PZ 1.11546 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00389 9 1PY 1.02297 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00388 14 1PY 1.02298 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 0.87131 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99636 25 1PY 1.03165 26 1PZ 1.12818 27 12 H 1S 0.87780 28 13 H 1S 0.87182 29 14 C 1S 1.08719 30 1PX 0.99638 31 1PY 1.03163 32 1PZ 1.12819 33 15 H 1S 0.87183 34 16 H 1S 0.87780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 0.871310 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 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 0.877796 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.871824 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.871826 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156159 5 H 0.134428 6 C -0.156157 7 H 0.134428 8 C -0.254794 9 H 0.128690 10 H 0.140847 11 C -0.243392 12 H 0.122204 13 H 0.128176 14 C -0.243392 15 H 0.128174 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021731 6 C -0.021730 8 C 0.014743 11 C 0.006988 14 C 0.006986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656805693D+02 E-N=-2.509985936585D+02 KE=-2.116451067861D+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 -0.660291 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 -0.211121 Total kinetic energy from orbitals=-2.116451067861D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|WM1415|14-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-0.0797888231,1.4151211051,0.317993 7757|H,-0.1660671373,1.424541224,1.4254763976|H,-0.085026262,2.4751389 48,0.002586335|C,-1.256863469,0.6775169482,-0.2489791723|H,-2.07009375 62,1.2785992368,-0.6402356688|C,-1.2660281435,-0.6601072099,-0.2492865 623|H,-2.0874181498,-1.2498084502,-0.6408183034|C,-0.0991861997,-1.414 0396588,0.3173599893|H,-0.1189395807,-2.473734359,0.0014405395|H,-0.18 56349495,-1.4228129485,1.4248353489|C,1.2542768201,0.7618213665,-0.088 4085054|H,2.0528785455,1.1280176517,0.5830152139|H,1.524254014,1.11496 87805,-1.1029106887|C,1.2437369861,-0.7789021167,-0.0886662458|H,1.508 9877894,-1.135367369,-1.1032545426|H,2.0371713156,-1.1562131487,0.5827 300895||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.014e-0 09|RMSF=3.095e-005|Dipole=0.1779335,-0.0012507,0.0979006|PG=C01 [X(C6H 10)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:57:53 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\last_irc_structure_PM6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0797888231,1.4151211051,0.3179937757 H,0,-0.1660671373,1.424541224,1.4254763976 H,0,-0.085026262,2.475138948,0.002586335 C,0,-1.256863469,0.6775169482,-0.2489791723 H,0,-2.0700937562,1.2785992368,-0.6402356688 C,0,-1.2660281435,-0.6601072099,-0.2492865623 H,0,-2.0874181498,-1.2498084502,-0.6408183034 C,0,-0.0991861997,-1.4140396588,0.3173599893 H,0,-0.1189395807,-2.473734359,0.0014405395 H,0,-0.1856349495,-1.4228129485,1.4248353489 C,0,1.2542768201,0.7618213665,-0.0884085054 H,0,2.0528785455,1.1280176517,0.5830152139 H,0,1.524254014,1.1149687805,-1.1029106887 C,0,1.2437369861,-0.7789021167,-0.0886662458 H,0,1.5089877894,-1.135367369,-1.1032545426 H,0,2.0371713156,-1.1562131487,0.5827300895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 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) 1.106 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.011 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6616 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5095 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0827 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5989 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.7981 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8869 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8067 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3061 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.306 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.807 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8866 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 111.0824 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.661 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.7995 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0108 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5986 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.5091 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.9601 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.5179 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7286 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9343 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6461 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6836 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.7292 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.518 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 108.9597 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6834 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6461 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9342 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 100.3681 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -79.4247 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -15.8773 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.3299 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -138.6538 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 41.5534 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -42.1816 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -157.0922 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 81.1587 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 73.7166 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -41.1941 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -162.9431 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -162.6662 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 82.4232 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -39.3259 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.7789 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0009 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.778 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -164.3286 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 79.4267 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -41.5516 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 15.8794 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -100.3654 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 138.6564 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 39.3159 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -82.4333 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 162.6563 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 162.9337 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 41.1844 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -73.726 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -81.1687 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 157.0821 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 42.1717 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0068 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 121.666 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -122.9655 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 122.9793 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3615 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.007 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -121.6519 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0072 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079789 1.415121 0.317994 2 1 0 -0.166067 1.424541 1.425476 3 1 0 -0.085026 2.475139 0.002586 4 6 0 -1.256863 0.677517 -0.248979 5 1 0 -2.070094 1.278599 -0.640236 6 6 0 -1.266028 -0.660107 -0.249287 7 1 0 -2.087418 -1.249808 -0.640818 8 6 0 -0.099186 -1.414040 0.317360 9 1 0 -0.118940 -2.473734 0.001441 10 1 0 -0.185635 -1.422813 1.424835 11 6 0 1.254277 0.761821 -0.088409 12 1 0 2.052879 1.128018 0.583015 13 1 0 1.524254 1.114969 -1.102911 14 6 0 1.243737 -0.778902 -0.088666 15 1 0 1.508988 -1.135367 -1.103255 16 1 0 2.037171 -1.156213 0.582730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133467 2.160540 0.000000 5 H 2.213178 2.813145 2.405290 1.084309 0.000000 6 C 2.456734 2.891454 3.359758 1.337656 2.134935 7 H 3.471562 3.887584 4.277707 2.134934 2.528467 8 C 2.829227 3.047940 3.901922 2.456739 3.471566 9 H 3.901914 4.150500 4.948990 3.359757 4.277705 10 H 3.047978 2.847421 4.150535 2.891465 3.887587 11 C 1.540031 2.179087 2.176573 2.517681 3.409254 12 H 2.168164 2.391942 2.592734 3.442319 4.303245 13 H 2.163796 3.057084 2.379489 2.941968 3.627696 14 C 2.594384 3.022472 3.516066 2.898251 3.939418 15 H 3.324026 3.969058 4.098722 3.415592 4.341825 16 H 3.341162 3.496394 4.245822 3.860696 4.928852 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213175 0.000000 9 H 2.160537 2.405286 1.105960 0.000000 10 H 2.133460 2.813118 1.110879 1.770575 0.000000 11 C 2.898224 3.939383 2.594394 3.516051 3.022562 12 H 3.860733 4.928882 3.341259 4.245897 3.496618 13 H 3.415442 4.341644 3.323945 4.098593 3.969075 14 C 2.517704 3.409284 1.540032 2.176571 2.179085 15 H 2.942082 3.627820 2.163799 2.379438 3.057059 16 H 3.442310 4.303263 2.168160 2.592793 2.391879 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766907 0.000000 14 C 1.540760 2.177661 2.166594 0.000000 15 H 2.166591 2.874410 2.250388 1.107617 0.000000 16 H 2.177661 2.284285 2.874498 1.105746 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 1.414620 0.094294 0.318264 2 1 0 1.423685 0.107251 1.429030 3 1 0 2.474514 0.127502 0.004148 4 6 0 0.668990 1.301273 -0.169854 5 1 0 1.264502 2.142612 -0.506364 6 6 0 -0.668665 1.301432 -0.169878 7 1 0 -1.263965 2.142913 -0.506410 8 6 0 -1.414607 0.094641 0.318231 9 1 0 -2.474476 0.128095 0.004053 10 1 0 -1.423736 0.107647 1.428997 11 6 0 0.770236 -1.214365 -0.175576 12 1 0 1.141939 -2.053111 0.441689 13 1 0 1.124986 -1.414319 -1.205617 14 6 0 -0.770524 -1.214205 -0.175508 15 1 0 -1.125402 -1.414215 -1.205494 16 1 0 -1.142346 -2.052799 0.441892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008560 2.5802373 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.673244454773 0.178189003754 0.601431711111 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 2.690375359221 0.202675183750 2.700474619547 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 H3 Shell 3 S 6 bf 6 - 6 4.676153921424 0.240943402223 0.007838230952 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 C4 Shell 4 SP 6 bf 7 - 10 1.264208139651 2.459049659312 -0.320978305946 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 H5 Shell 5 S 6 bf 11 - 11 2.389563216962 4.048950019285 -0.956889661514 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 -1.263594565114 2.459349401052 -0.321022747285 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 -2.388547114455 4.049518903438 -0.956976541236 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 -2.673220326783 0.178846393682 0.601370255460 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 -4.676081059342 0.242065363657 0.007658515401 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 -2.690471373377 0.203423364027 2.700412467336 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 1.455534792257 -2.294816366286 -0.331789864244 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 2.157951897258 -3.879817442072 0.834670950501 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 2.125915291519 -2.672675705759 -2.278286688097 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 -1.456078784723 -2.294514003522 -0.331661472454 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 -2.126701631013 -2.672479414386 -2.278053683458 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 -2.158720768571 -3.879228202118 0.835054330720 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 146.4656805693 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\last_irc_structure_PM6_opt.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=895192. 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) = -0.178023356816E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -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 0.35647 -0.46430 0.01531 0.36647 0.07362 2 1PX -0.09267 -0.02195 -0.02416 0.11416 0.00741 3 1PY -0.00580 0.00879 0.18618 0.01410 0.27943 4 1PZ -0.03727 0.02468 -0.00129 0.08373 0.01301 5 2 H 1S 0.14654 -0.19401 0.00659 0.21340 0.04099 6 3 H 1S 0.12784 -0.22542 -0.00168 0.21368 0.04001 7 4 C 1S 0.35188 -0.19882 0.43323 -0.20258 0.28111 8 1PX -0.07195 -0.15573 -0.13512 0.20381 0.20604 9 1PY -0.09512 0.07844 0.05043 -0.16647 0.01368 10 1PZ 0.02966 -0.02936 0.00071 0.09573 0.01262 11 5 H 1S 0.10934 -0.10023 0.18333 -0.11820 0.20148 12 6 C 1S 0.35188 0.19877 0.43325 -0.20259 -0.28110 13 1PX 0.07193 -0.15577 0.13511 -0.20384 0.20605 14 1PY -0.09513 -0.07840 0.05038 -0.16642 -0.01372 15 1PZ 0.02966 0.02936 0.00072 0.09573 -0.01262 16 7 H 1S 0.10934 0.10021 0.18335 -0.11820 -0.20147 17 8 C 1S 0.35646 0.46431 0.01537 0.36646 -0.07363 18 1PX 0.09267 -0.02195 0.02420 -0.11416 0.00734 19 1PY -0.00582 -0.00881 0.18617 0.01413 -0.27944 20 1PZ -0.03727 -0.02467 -0.00129 0.08373 -0.01299 21 9 H 1S 0.12784 0.22542 -0.00166 0.21368 -0.04001 22 10 H 1S 0.14654 0.19401 0.00661 0.21340 -0.04099 23 11 C 1S 0.35636 -0.24374 -0.38382 -0.19728 -0.34951 24 1PX -0.04846 -0.14710 0.07131 0.14551 -0.18697 25 1PY 0.07675 -0.07744 0.06881 0.15982 0.06299 26 1PZ 0.02014 -0.02737 0.00587 0.09191 0.00555 27 12 H 1S 0.13565 -0.11427 -0.18867 -0.10175 -0.22130 28 13 H 1S 0.14210 -0.11447 -0.17206 -0.12809 -0.20122 29 14 C 1S 0.35636 0.24379 -0.38380 -0.19727 0.34951 30 1PX 0.04848 -0.14707 -0.07131 -0.14547 -0.18698 31 1PY 0.07674 0.07746 0.06884 0.15985 -0.06296 32 1PZ 0.02013 0.02737 0.00588 0.09191 -0.00553 33 15 H 1S 0.14209 0.11449 -0.17205 -0.12809 0.20122 34 16 H 1S 0.13565 0.11430 -0.18866 -0.10174 0.22130 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 -0.21254 0.02343 -0.01948 -0.01641 -0.03687 2 1PX -0.12821 0.33690 0.01079 -0.03939 -0.25710 3 1PY 0.06620 0.00957 -0.06073 0.39729 0.00594 4 1PZ -0.22489 -0.06064 0.30972 0.14632 0.37337 5 2 H 1S -0.24225 -0.02474 0.20188 0.10222 0.25023 6 3 H 1S -0.13698 0.23885 -0.06266 -0.05721 -0.28493 7 4 C 1S 0.26386 0.02193 0.01150 0.01731 0.08312 8 1PX 0.17551 0.23106 -0.07569 0.28006 0.03428 9 1PY 0.11919 0.29521 0.19256 -0.08332 0.07501 10 1PZ -0.07908 -0.13940 0.07340 0.21881 0.04503 11 5 H 1S 0.27121 0.27290 0.06112 0.02868 0.09393 12 6 C 1S -0.26386 0.02199 0.01145 0.01728 -0.08312 13 1PX 0.17542 -0.23102 0.07577 -0.28008 0.03440 14 1PY -0.11922 0.29529 0.19251 -0.08328 -0.07499 15 1PZ 0.07904 -0.13942 0.07343 0.21880 -0.04504 16 7 H 1S -0.27117 0.27296 0.06105 0.02865 -0.09397 17 8 C 1S 0.21255 0.02338 -0.01943 -0.01640 0.03688 18 1PX -0.12830 -0.33687 -0.01084 0.03945 -0.25712 19 1PY -0.06615 0.00966 -0.06071 0.39728 -0.00598 20 1PZ 0.22480 -0.06069 0.30980 0.14624 -0.37335 21 9 H 1S 0.13704 0.23882 -0.06264 -0.05717 0.28496 22 10 H 1S 0.24221 -0.02479 0.20195 0.10218 -0.25020 23 11 C 1S 0.18457 -0.00173 0.00428 -0.00725 0.05838 24 1PX 0.07747 0.16892 -0.01286 -0.28530 0.00064 25 1PY -0.10950 -0.16955 -0.20872 -0.24021 -0.13720 26 1PZ -0.11188 -0.10106 0.38362 -0.16277 0.22344 27 12 H 1S 0.11730 0.08625 0.25483 -0.00689 0.20354 28 13 H 1S 0.18239 0.12092 -0.21739 0.07187 -0.10557 29 14 C 1S -0.18457 -0.00169 0.00423 -0.00726 -0.05839 30 1PX 0.07744 -0.16898 0.01287 0.28524 0.00061 31 1PY 0.10952 -0.16954 -0.20868 -0.24024 0.13719 32 1PZ 0.11175 -0.10108 0.38366 -0.16281 -0.22344 33 15 H 1S -0.18232 0.12097 -0.21743 0.07189 0.10557 34 16 H 1S -0.11734 0.08625 0.25481 -0.00694 -0.20355 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 0.01328 -0.09728 0.00589 0.02358 -0.00278 2 1PX -0.13173 0.43202 -0.00084 -0.02627 -0.32957 3 1PY -0.06225 -0.00549 -0.17508 -0.34462 -0.03026 4 1PZ -0.11132 0.13578 0.31436 -0.17282 0.03547 5 2 H 1S -0.07747 0.05464 0.24649 -0.13166 0.02972 6 3 H 1S -0.06476 0.24175 -0.06886 0.02366 -0.27713 7 4 C 1S -0.02869 -0.03643 -0.06265 0.01257 0.01289 8 1PX 0.34777 0.00352 -0.09855 0.00099 0.26340 9 1PY 0.10835 0.27833 0.28674 0.15491 0.01535 10 1PZ -0.15628 -0.08457 0.05330 -0.12729 0.08849 11 5 H 1S 0.23085 0.17450 0.07919 0.14810 0.12162 12 6 C 1S -0.02871 0.03643 -0.06265 -0.01258 0.01288 13 1PX -0.34773 0.00346 0.09861 0.00112 -0.26340 14 1PY 0.10842 -0.27831 0.28676 -0.15490 0.01531 15 1PZ -0.15630 0.08456 0.05329 0.12724 0.08856 16 7 H 1S 0.23083 -0.17449 0.07923 -0.14817 0.12153 17 8 C 1S 0.01329 0.09728 0.00588 -0.02358 -0.00279 18 1PX 0.13166 0.43203 0.00078 -0.02638 0.32954 19 1PY -0.06227 0.00535 -0.17510 0.34462 -0.03013 20 1PZ -0.11137 -0.13576 0.31439 0.17280 0.03556 21 9 H 1S -0.06470 -0.24174 -0.06887 -0.02351 -0.27713 22 10 H 1S -0.07751 -0.05464 0.24650 0.13166 0.02977 23 11 C 1S 0.07632 -0.04094 0.02847 0.00110 -0.01845 24 1PX -0.29982 0.00479 -0.10521 0.02819 0.44149 25 1PY 0.24703 -0.27680 0.20712 0.24332 0.03269 26 1PZ 0.19558 0.04922 -0.25165 0.34974 -0.02800 27 12 H 1S -0.09556 0.16303 -0.24677 0.01672 0.08099 28 13 H 1S -0.20168 -0.01626 0.14498 -0.29554 0.12431 29 14 C 1S 0.07631 0.04095 0.02846 -0.00109 -0.01845 30 1PX 0.29989 0.00488 0.10523 0.02839 -0.44147 31 1PY 0.24698 0.27683 0.20707 -0.24335 0.03265 32 1PZ 0.19553 -0.04924 -0.25162 -0.34973 -0.02820 33 15 H 1S -0.20169 0.01624 0.14493 0.29549 0.12450 34 16 H 1S -0.09556 -0.16306 -0.24674 -0.01682 0.08095 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 -0.01461 -0.00831 -0.01452 -0.06337 -0.08407 2 1PX -0.01003 0.04316 0.01589 0.05875 0.19134 3 1PY -0.24045 -0.04444 0.01454 0.47982 0.04921 4 1PZ 0.20880 -0.18216 -0.00403 0.04524 0.08193 5 2 H 1S 0.16774 -0.18435 -0.11202 -0.00162 -0.01458 6 3 H 1S -0.07313 0.08338 0.03463 -0.01505 -0.15981 7 4 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05218 8 1PX -0.02385 -0.01123 0.00158 -0.07910 0.13540 9 1PY 0.25937 0.22783 0.25099 0.19629 -0.09414 10 1PZ -0.08385 0.59320 0.64115 -0.10658 -0.01804 11 5 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07465 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05219 13 1PX -0.02390 0.01126 0.00155 0.07915 0.13544 14 1PY -0.25937 0.22783 -0.25100 0.19628 0.09413 15 1PZ 0.08384 0.59320 -0.64115 -0.10658 0.01804 16 7 H 1S -0.18530 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01460 -0.00831 0.01451 -0.06337 0.08411 18 1PX -0.00999 -0.04317 0.01588 -0.05863 0.19138 19 1PY 0.24046 -0.04443 -0.01455 0.47983 -0.04929 20 1PZ -0.20880 -0.18217 0.00403 0.04522 -0.08196 21 9 H 1S 0.07314 0.08339 -0.03464 -0.01504 0.15981 22 10 H 1S -0.16773 -0.18436 0.11202 -0.00162 0.01461 23 11 C 1S 0.00984 0.05004 0.03815 0.11920 -0.14091 24 1PX 0.01351 0.00331 0.05052 0.10695 0.59158 25 1PY 0.24076 0.10045 0.07813 0.34716 0.08192 26 1PZ -0.27835 0.05949 0.03008 0.12199 0.02989 27 12 H 1S -0.28518 -0.01137 -0.01892 0.11494 -0.07039 28 13 H 1S 0.19562 -0.04040 -0.00772 0.07913 -0.05659 29 14 C 1S -0.00985 0.05004 -0.03814 0.11922 0.14089 30 1PX 0.01346 -0.00328 0.05050 -0.10681 0.59158 31 1PY -0.24076 0.10044 -0.07814 0.34719 -0.08210 32 1PZ 0.27835 0.05949 -0.03008 0.12196 -0.02995 33 15 H 1S -0.19559 -0.04041 0.00772 0.07915 0.05658 34 16 H 1S 0.28519 -0.01136 0.01892 0.11493 0.07038 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 0.24776 -0.01601 -0.17357 0.05481 0.03043 2 1PX -0.31418 -0.02027 0.25492 -0.20016 0.20703 3 1PY 0.08677 0.48036 0.00030 0.04202 0.00586 4 1PZ -0.27829 -0.00224 0.22549 0.12358 -0.31967 5 2 H 1S 0.12122 0.01618 -0.11440 -0.18837 0.31382 6 3 H 1S 0.03526 0.02094 -0.04013 0.19858 -0.32307 7 4 C 1S -0.17020 -0.15861 0.07398 -0.05219 -0.11732 8 1PX -0.12873 -0.20204 0.29182 -0.03368 0.18294 9 1PY 0.31413 0.19915 -0.14508 0.05139 0.09993 10 1PZ -0.09557 -0.13981 -0.00372 -0.03645 0.03567 11 5 H 1S -0.08693 0.05463 -0.13785 0.00771 -0.06893 12 6 C 1S -0.17018 0.15861 -0.07399 -0.05218 0.11731 13 1PX 0.12878 -0.20210 0.29186 0.03368 0.18292 14 1PY 0.31407 -0.19911 0.14503 0.05136 -0.09999 15 1PZ -0.09557 0.13981 0.00372 -0.03647 -0.03566 16 7 H 1S -0.08694 -0.05462 0.13785 0.00770 0.06896 17 8 C 1S 0.24775 0.01601 0.17358 0.05479 -0.03045 18 1PX 0.31418 -0.02039 0.25496 0.20017 0.20703 19 1PY 0.08667 -0.48036 -0.00034 0.04199 -0.00591 20 1PZ -0.27826 0.00227 -0.22547 0.12367 0.31970 21 9 H 1S 0.03524 -0.02094 0.04014 0.19863 0.32311 22 10 H 1S 0.12122 -0.01619 0.11439 -0.18845 -0.31383 23 11 C 1S -0.09817 0.15221 0.24524 -0.02920 0.03626 24 1PX -0.05668 0.06127 -0.24279 -0.00050 -0.10910 25 1PY -0.18627 0.31367 0.23913 -0.16201 0.06186 26 1PZ -0.13519 0.10173 0.15193 0.33699 -0.16188 27 12 H 1S 0.04914 0.06288 -0.02738 -0.31434 0.15307 28 13 H 1S -0.09944 0.00930 0.09242 0.34283 -0.14571 29 14 C 1S -0.09819 -0.15221 -0.24524 -0.02917 -0.03627 30 1PX 0.05656 0.06120 -0.24286 0.00050 -0.10909 31 1PY -0.18630 -0.31370 -0.23912 -0.16195 -0.06177 32 1PZ -0.13517 -0.10168 -0.15184 0.33708 0.16180 33 15 H 1S -0.09944 -0.00929 -0.09236 0.34288 0.14562 34 16 H 1S 0.04914 -0.06290 0.02735 -0.31439 -0.15297 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 -0.05937 -0.23095 -0.20964 -0.09385 0.27067 2 1PX -0.24833 -0.01785 -0.00730 0.01982 0.14895 3 1PY 0.01103 -0.05743 0.02104 0.02104 0.12619 4 1PZ 0.23839 0.01997 -0.26762 -0.20226 0.03089 5 2 H 1S -0.21073 0.13318 0.35563 0.24306 -0.18347 6 3 H 1S 0.34549 0.18182 0.05346 -0.00962 -0.27929 7 4 C 1S -0.13044 0.39309 -0.16163 0.20874 -0.24360 8 1PX -0.08659 -0.20465 -0.12600 -0.08609 -0.22247 9 1PY -0.09331 0.00935 -0.15009 0.15565 -0.10060 10 1PZ 0.01976 -0.00650 0.08268 -0.03348 0.03355 11 5 H 1S 0.22089 -0.20354 0.29579 -0.22675 0.35014 12 6 C 1S -0.13047 -0.39309 -0.16100 -0.20923 -0.24359 13 1PX 0.08654 -0.20465 0.12623 -0.08574 0.22245 14 1PY -0.09331 -0.00931 -0.14971 -0.15607 -0.10062 15 1PZ 0.01977 0.00650 0.08260 0.03371 0.03355 16 7 H 1S 0.22088 0.20356 0.29516 0.22763 0.35012 17 8 C 1S -0.05935 0.23093 -0.20994 0.09328 0.27066 18 1PX 0.24828 -0.01786 0.00726 0.01984 -0.14892 19 1PY 0.01098 0.05742 0.02108 -0.02094 0.12624 20 1PZ 0.23833 -0.02002 -0.26818 0.20153 0.03086 21 9 H 1S 0.34542 -0.18185 0.05345 0.00977 -0.27929 22 10 H 1S -0.21065 -0.13312 0.35633 -0.24210 -0.18345 23 11 C 1S -0.08496 0.01244 -0.12965 0.06849 0.09919 24 1PX -0.02651 0.01264 -0.06038 0.00892 0.04590 25 1PY 0.12488 0.17355 0.07173 -0.15206 -0.06954 26 1PZ -0.17996 -0.21390 0.14176 0.31296 -0.00799 27 12 H 1S 0.26099 0.21138 0.06168 -0.31458 -0.10103 28 13 H 1S -0.08797 -0.18172 0.21442 0.19481 -0.07926 29 14 C 1S -0.08496 -0.01246 -0.12948 -0.06882 0.09923 30 1PX 0.02655 0.01263 0.06037 0.00908 -0.04592 31 1PY 0.12484 -0.17352 0.07134 0.15222 -0.06956 32 1PZ -0.17997 0.21392 0.14262 -0.31259 -0.00795 33 15 H 1S -0.08797 0.18174 0.21497 -0.19423 -0.07927 34 16 H 1S 0.26099 -0.21137 0.06083 0.31473 -0.10109 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05613 -0.21847 -0.07616 0.33556 2 1PX -0.25471 -0.09337 0.07604 0.11380 3 1PY 0.03706 0.10030 0.04182 0.02315 4 1PZ 0.04038 -0.02428 0.00441 0.12161 5 2 H 1S 0.00135 0.15657 0.05146 -0.29517 6 3 H 1S 0.24331 0.19993 -0.00379 -0.24023 7 4 C 1S -0.15731 -0.03328 -0.01342 0.18141 8 1PX 0.37831 -0.02139 -0.12912 -0.11791 9 1PY 0.23051 -0.04784 -0.17774 0.23115 10 1PZ -0.10214 0.00957 0.05942 -0.11382 11 5 H 1S -0.24737 0.06080 0.19735 -0.23398 12 6 C 1S 0.15731 -0.03325 0.01341 -0.18141 13 1PX 0.37825 0.02149 -0.12907 -0.11797 14 1PY -0.23058 -0.04790 0.17776 -0.23112 15 1PZ 0.10215 0.00960 -0.05943 0.11381 16 7 H 1S 0.24735 0.06087 -0.19733 0.23397 17 8 C 1S 0.05622 -0.21845 0.07616 -0.33555 18 1PX -0.25475 0.09332 0.07602 0.11379 19 1PY -0.03702 0.10028 -0.04183 -0.02318 20 1PZ -0.04037 -0.02431 -0.00440 -0.12159 21 9 H 1S -0.24338 0.19986 0.00379 0.24022 22 10 H 1S -0.00142 0.15658 -0.05146 0.29515 23 11 C 1S 0.10518 0.34449 0.38811 0.08179 24 1PX 0.07535 0.21054 0.03847 -0.04317 25 1PY -0.08588 -0.10840 -0.14611 -0.10584 26 1PZ -0.10471 -0.04381 -0.09332 -0.09960 27 12 H 1S -0.08579 -0.29997 -0.29653 -0.04665 28 13 H 1S -0.18615 -0.30680 -0.35076 -0.12046 29 14 C 1S -0.10525 0.34451 -0.38806 -0.08178 30 1PX 0.07543 -0.21055 0.03848 -0.04316 31 1PY 0.08589 -0.10837 0.14609 0.10585 32 1PZ 0.10471 -0.04375 0.09329 0.09958 33 15 H 1S 0.18621 -0.30678 0.35071 0.12044 34 16 H 1S 0.08585 -0.30001 0.29649 0.04663 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07143 3 1PY -0.00489 0.00385 0.98622 4 1PZ 0.02502 -0.04291 -0.00280 1.11546 5 2 H 1S 0.50142 -0.02128 0.00080 0.84195 0.85915 6 3 H 1S 0.51152 0.79753 0.02525 -0.27148 0.01888 7 4 C 1S 0.22992 -0.24852 0.37785 -0.16561 0.00336 8 1PX 0.20319 -0.11693 0.31549 -0.13473 -0.00173 9 1PY -0.35827 0.32211 -0.41268 0.24940 0.01643 10 1PZ 0.13320 -0.12539 0.23319 0.05279 0.03729 11 5 H 1S -0.01888 0.01356 -0.02381 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00113 13 1PX -0.00741 0.01831 -0.02201 0.00480 0.00493 14 1PY 0.00461 0.01266 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05535 -0.10152 16 7 H 1S 0.04484 -0.04395 0.06671 -0.02622 0.00243 17 8 C 1S -0.02937 0.02117 0.00265 0.01226 0.00348 18 1PX -0.02117 0.01070 0.00008 0.01696 0.00802 19 1PY 0.00265 -0.00009 -0.05052 -0.00203 0.00101 20 1PZ 0.01226 -0.01696 -0.00202 -0.01505 0.00666 21 9 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 22 10 H 1S 0.00348 -0.00802 0.00101 0.00666 0.02292 23 11 C 1S 0.19918 -0.20418 -0.36126 -0.14444 0.00244 24 1PX 0.15644 -0.05088 -0.26632 -0.10272 -0.00126 25 1PY 0.38533 -0.31301 -0.51643 -0.23132 0.00141 26 1PZ 0.14133 -0.11272 -0.23041 -0.01710 -0.00914 27 12 H 1S -0.00896 0.00884 0.00103 0.00196 -0.01781 28 13 H 1S 0.00069 -0.00157 0.00514 0.00737 0.05904 29 14 C 1S -0.00054 0.01077 -0.00219 -0.00862 -0.00612 30 1PX -0.00423 0.02268 0.02054 0.00405 0.00553 31 1PY -0.00698 -0.00527 0.00907 -0.00309 -0.01069 32 1PZ -0.00335 -0.00220 0.00410 -0.00143 -0.00308 33 15 H 1S 0.01978 -0.01592 -0.03126 -0.00801 0.00222 34 16 H 1S 0.01893 -0.01656 -0.03113 -0.01248 0.00427 6 7 8 9 10 6 3 H 1S 0.87131 7 4 C 1S -0.00724 1.11047 8 1PX 0.00195 0.04353 1.00389 9 1PY 0.00106 0.04577 0.03271 1.02297 10 1PZ -0.01395 -0.01435 -0.01149 -0.00459 1.01884 11 5 H 1S -0.01609 0.57468 0.43732 0.61864 -0.24776 12 6 C 1S 0.03708 0.32315 -0.50973 -0.00806 0.00511 13 1PX 0.04661 0.50973 -0.60684 0.00356 -0.00282 14 1PY 0.01251 -0.00818 -0.00337 0.24337 0.28810 15 1PZ 0.03481 0.00513 0.00284 0.28810 0.86012 16 7 H 1S -0.01149 -0.01880 0.02015 0.00330 -0.00429 17 8 C 1S 0.01014 -0.00181 0.00741 0.00461 -0.01142 18 1PX 0.00499 -0.01015 0.01831 -0.01266 -0.00677 19 1PY -0.00097 -0.00054 0.02201 0.00502 -0.01795 20 1PZ -0.00292 -0.00515 -0.00481 -0.02456 -0.05536 21 9 H 1S 0.00441 0.03708 -0.04660 0.01252 0.03481 22 10 H 1S -0.00153 0.00114 -0.00493 -0.03779 -0.10153 23 11 C 1S -0.01077 0.00013 0.00307 0.00373 0.00259 24 1PX 0.00513 0.00203 0.00738 0.00883 -0.00272 25 1PY -0.01094 -0.00616 -0.01056 0.00683 -0.02782 26 1PZ -0.00138 0.00737 0.00777 -0.00026 -0.00139 27 12 H 1S 0.00848 0.03573 0.02682 -0.04315 0.01995 28 13 H 1S -0.01529 0.00026 -0.00009 0.00384 0.01052 29 14 C 1S 0.03544 -0.02028 0.00322 0.02851 0.02946 30 1PX 0.05781 -0.01353 -0.01649 0.00882 -0.03438 31 1PY 0.00790 -0.01404 0.01083 0.02867 0.06097 32 1PZ 0.00442 -0.00570 0.00518 0.01157 0.02084 33 15 H 1S -0.00589 0.00354 0.00110 -0.00624 -0.00641 34 16 H 1S -0.00553 0.00627 -0.00187 -0.00820 -0.01382 11 12 13 14 15 11 5 H 1S 0.86557 12 6 C 1S -0.01880 1.11047 13 1PX -0.02015 -0.04352 1.00388 14 1PY 0.00331 0.04578 -0.03271 1.02298 15 1PZ -0.00429 -0.01436 0.01149 -0.00459 1.01883 16 7 H 1S -0.01336 0.57468 -0.43716 0.61874 -0.24777 17 8 C 1S 0.04484 0.22992 -0.20328 -0.35822 0.13320 18 1PX 0.04397 0.24862 -0.11710 -0.32219 0.12545 19 1PY 0.06670 0.37779 -0.31556 -0.41252 0.23316 20 1PZ -0.02622 -0.16561 0.13479 0.24937 0.05279 21 9 H 1S -0.01149 -0.00724 -0.00195 0.00106 -0.01395 22 10 H 1S 0.00243 0.00336 0.00174 0.01643 0.03730 23 11 C 1S 0.02591 -0.02028 -0.00321 0.02851 0.02947 24 1PX 0.01895 0.01353 -0.01650 -0.00881 0.03440 25 1PY 0.04537 -0.01405 -0.01082 0.02868 0.06096 26 1PZ 0.01614 -0.00570 -0.00518 0.01157 0.02084 27 12 H 1S -0.00913 0.00628 0.00187 -0.00821 -0.01382 28 13 H 1S 0.00305 0.00354 -0.00110 -0.00624 -0.00641 29 14 C 1S 0.00834 0.00013 -0.00307 0.00373 0.00259 30 1PX 0.00372 -0.00204 0.00738 -0.00883 0.00272 31 1PY 0.00451 -0.00616 0.01056 0.00683 -0.02782 32 1PZ 0.00274 0.00737 -0.00777 -0.00026 -0.00140 33 15 H 1S 0.00265 0.00027 0.00009 0.00384 0.01053 34 16 H 1S 0.00729 0.03573 -0.02683 -0.04314 0.01995 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 -0.00488 -0.00387 0.98622 20 1PZ 0.01790 0.02502 0.04291 -0.00280 1.11546 21 9 H 1S -0.01609 0.51152 -0.79751 0.02544 -0.27153 22 10 H 1S 0.02895 0.50142 0.02123 0.00083 0.84195 23 11 C 1S 0.00835 -0.00054 -0.01077 -0.00219 -0.00861 24 1PX -0.00372 0.00423 0.02267 -0.02054 -0.00405 25 1PY 0.00451 -0.00698 0.00526 0.00908 -0.00309 26 1PZ 0.00274 -0.00334 0.00220 0.00409 -0.00144 27 12 H 1S 0.00729 0.01894 0.01656 -0.03115 -0.01248 28 13 H 1S 0.00265 0.01977 0.01591 -0.03125 -0.00800 29 14 C 1S 0.02591 0.19918 0.20410 -0.36131 -0.14441 30 1PX -0.01894 -0.15635 -0.05075 0.26621 0.10264 31 1PY 0.04538 0.38538 0.31292 -0.51660 -0.23131 32 1PZ 0.01614 0.14130 0.11264 -0.23039 -0.01706 33 15 H 1S 0.00305 0.00069 0.00157 0.00514 0.00738 34 16 H 1S -0.00913 -0.00896 -0.00884 0.00103 0.00196 21 22 23 24 25 21 9 H 1S 0.87131 22 10 H 1S 0.01888 0.85915 23 11 C 1S 0.03544 -0.00612 1.08719 24 1PX -0.05781 -0.00554 0.02004 0.99636 25 1PY 0.00791 -0.01069 -0.03534 -0.02849 1.03165 26 1PZ 0.00442 -0.00308 -0.01239 -0.01256 -0.03484 27 12 H 1S -0.00553 0.00427 0.50941 0.26712 -0.62757 28 13 H 1S -0.00589 0.00222 0.50541 0.25528 -0.12640 29 14 C 1S -0.01077 0.00243 0.20388 -0.44196 0.03423 30 1PX -0.00513 0.00126 0.44196 -0.74197 0.02795 31 1PY -0.01094 0.00141 0.03414 -0.02778 0.09331 32 1PZ -0.00138 -0.00914 0.01650 -0.01592 0.01109 33 15 H 1S -0.01530 0.05904 -0.00658 0.00445 -0.00799 34 16 H 1S 0.00848 -0.01781 -0.00770 0.00789 -0.00522 26 27 28 29 30 26 1PZ 1.12818 27 12 H 1S 0.50081 0.87780 28 13 H 1S -0.79927 0.01494 0.87182 29 14 C 1S 0.01654 -0.00770 -0.00658 1.08719 30 1PX 0.01599 -0.00789 -0.00445 -0.02005 0.99638 31 1PY 0.01109 -0.00522 -0.00798 -0.03534 0.02850 32 1PZ 0.06651 -0.00928 0.00297 -0.01239 0.01256 33 15 H 1S 0.00297 0.03841 -0.02358 0.50541 -0.25537 34 16 H 1S -0.00928 -0.02390 0.03842 0.50941 -0.26721 31 32 33 34 31 1PY 1.03163 32 1PZ -0.03483 1.12819 33 15 H 1S -0.12645 -0.79924 0.87183 34 16 H 1S -0.62745 0.50091 0.01494 0.87780 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07143 3 1PY 0.00000 0.00000 0.98622 4 1PZ 0.00000 0.00000 0.00000 1.11546 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85915 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.87131 7 4 C 1S 0.00000 1.11047 8 1PX 0.00000 0.00000 1.00389 9 1PY 0.00000 0.00000 0.00000 1.02297 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01884 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 0.86557 12 6 C 1S 0.00000 1.11047 13 1PX 0.00000 0.00000 1.00388 14 1PY 0.00000 0.00000 0.00000 1.02298 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 0.87131 22 10 H 1S 0.00000 0.85915 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99636 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03165 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 1.12818 27 12 H 1S 0.00000 0.87780 28 13 H 1S 0.00000 0.00000 0.87182 29 14 C 1S 0.00000 0.00000 0.00000 1.08719 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99638 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 1.03163 32 1PZ 0.00000 1.12819 33 15 H 1S 0.00000 0.00000 0.87183 34 16 H 1S 0.00000 0.00000 0.00000 0.87780 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07143 3 1PY 0.98622 4 1PZ 1.11546 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00389 9 1PY 1.02297 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00388 14 1PY 1.02298 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 0.87131 22 10 H 1S 0.85915 23 11 C 1S 1.08719 24 1PX 0.99636 25 1PY 1.03165 26 1PZ 1.12818 27 12 H 1S 0.87780 28 13 H 1S 0.87182 29 14 C 1S 1.08719 30 1PX 0.99638 31 1PY 1.03163 32 1PZ 1.12819 33 15 H 1S 0.87183 34 16 H 1S 0.87780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 0.871310 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 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 0.877796 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 H 0.000000 0.000000 0.000000 0.000000 4 C 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 0.871824 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.871826 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156159 5 H 0.134428 6 C -0.156157 7 H 0.134428 8 C -0.254794 9 H 0.128690 10 H 0.140847 11 C -0.243392 12 H 0.122204 13 H 0.128176 14 C -0.243392 15 H 0.128174 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021731 6 C -0.021730 8 C 0.014743 11 C 0.006988 14 C 0.006986 APT charges: 1 1 C -0.271750 2 H 0.129668 3 H 0.129018 4 C -0.143339 5 H 0.146464 6 C -0.143334 7 H 0.146464 8 C -0.271753 9 H 0.129019 10 H 0.129668 11 C -0.218683 12 H 0.111872 13 H 0.116735 14 C -0.218683 15 H 0.116735 16 H 0.111871 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013063 4 C 0.003125 6 C 0.003130 8 C -0.013066 11 C 0.009925 14 C 0.009923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656805693D+02 E-N=-2.509985936568D+02 KE=-2.116451067895D+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 -0.660291 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 -0.211121 Total kinetic energy from orbitals=-2.116451067895D+01 Exact polarizability: 57.668 -0.002 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.002 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 --- -43.2570 -2.4430 -0.8427 -0.0043 0.2560 0.6560 Low frequencies --- 3.2180 170.1312 366.9300 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6166862 2.1082844 5.5104638 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 -- -43.2562 170.1312 366.9300 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 -0.02 0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 2 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 3 1 0.01 0.00 0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 4 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 0.04 0.00 0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 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 0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 10 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 0.33 0.09 0.04 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 12 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 13 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 15 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 16 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 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 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 2 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 3 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 4 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 5 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 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 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 10 1 -0.38 0.01 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 13 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 16 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 7 8 9 A A A Frequencies -- 746.6215 776.8241 910.6714 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 -0.12 -0.04 0.06 2 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 0.26 0.05 0.03 3 1 0.11 0.05 0.24 0.09 -0.04 0.18 -0.20 -0.15 -0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 5 1 -0.04 0.02 0.06 -0.02 0.22 0.56 0.08 0.01 0.29 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 -0.11 0.05 0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 10 1 0.19 -0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 12 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 -0.27 0.09 0.13 13 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 0.15 0.00 0.07 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 0.08 0.10 -0.03 15 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 -0.15 0.00 0.07 16 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 0.27 0.09 0.13 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 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 2 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 3 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 4 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 5 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 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 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 10 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 11 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 12 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 13 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 14 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 15 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 16 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 13 14 15 A A A Frequencies -- 989.4738 1048.8269 1075.1928 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 -0.13 -0.02 -0.01 0.10 -0.08 0.04 0.01 0.03 0.14 2 1 0.10 -0.03 -0.01 0.08 0.09 0.02 0.27 -0.23 0.09 3 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 4 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 5 1 0.30 -0.16 0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 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 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 10 1 0.10 0.03 0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 12 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 13 1 0.14 -0.08 0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 15 1 0.14 0.08 -0.04 -0.10 0.00 0.03 0.04 0.30 0.01 16 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 16 17 18 A A A Frequencies -- 1117.7041 1143.1412 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 2 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 3 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 4 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 5 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 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 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 10 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 13 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 14 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 15 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 16 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.2746 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 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 2 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 3 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 4 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 5 1 -0.03 0.06 0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 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 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 10 1 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 11 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 13 1 -0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 14 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 15 1 0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 0.01 0.02 16 1 -0.42 0.29 0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 22 23 24 A A A Frequencies -- 1240.6960 1258.4828 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 2 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 3 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 4 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 5 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 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 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 10 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 13 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 16 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 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 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 -0.01 -0.01 2 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 3 1 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 10 1 0.28 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 11 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 -0.02 0.05 0.02 12 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.39 13 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 0.29 -0.36 0.19 14 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 15 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 -0.29 -0.36 0.19 16 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 -0.26 -0.15 -0.39 28 29 30 A A A Frequencies -- 1300.5484 1322.9228 1339.9968 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3786 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 2 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 3 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 4 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 5 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 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 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 11 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 13 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.4529 1786.2612 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 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 2 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 3 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 4 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 5 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 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 -0.02 0.01 8 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 9 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 10 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 13 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 14 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.32 0.17 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 16 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.33 0.22 34 35 36 A A A Frequencies -- 2667.1399 2675.5286 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5774 7.1258 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 2 1 0.03 0.00 0.49 0.03 0.00 0.46 0.02 0.00 0.23 3 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.03 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 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 0.37 -0.01 0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 10 1 -0.03 0.00 0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 13 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 16 1 0.07 0.16 -0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 37 38 39 A A A Frequencies -- 2739.9557 2741.0030 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6587 43.8217 35.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 2 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.16 3 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 -0.12 0.00 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 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 -0.11 0.01 -0.03 0.51 -0.02 0.16 0.12 0.00 0.04 10 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 13 1 -0.15 0.08 0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 14 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 15 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 16 1 -0.16 -0.38 0.29 -0.02 -0.04 0.04 -0.15 -0.35 0.27 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 -- 14.2213 73.0367 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 3 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 4 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 5 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 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 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 10 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 13 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 -- 391.58138 392.26205 699.44778 X 0.00158 1.00000 0.00000 Y 0.99999 -0.00158 -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 0.631268D-49 -49.199786 -113.286694 Total V=0 0.110883D+14 13.044867 30.036916 Vib (Bot) 0.184074D-61 -61.735007 -142.150106 Vib (Bot) 1 0.118448D+01 0.073528 0.169306 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698752 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 1.173504 Vib (V=0) 1 0.178569D+01 0.251806 0.579805 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 0.000016711 -0.000095133 -0.000000617 2 1 -0.000019090 -0.000004823 0.000014383 3 1 0.000002784 0.000051262 -0.000024153 4 6 0.000050027 -0.000061133 0.000013107 5 1 -0.000024682 0.000017236 -0.000001893 6 6 0.000050854 0.000060352 0.000013180 7 1 -0.000024891 -0.000016863 -0.000001875 8 6 0.000017985 0.000094948 -0.000000697 9 1 0.000002071 -0.000051261 -0.000024186 10 1 -0.000019029 0.000005056 0.000014412 11 6 -0.000037864 -0.000024750 0.000007950 12 1 0.000008941 -0.000004362 0.000006903 13 1 0.000002378 0.000003531 -0.000015729 14 6 -0.000037622 0.000025280 0.000007908 15 1 0.000002384 -0.000003564 -0.000015688 16 1 0.000009044 0.000004223 0.000006995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095133 RMS 0.000030949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067682 RMS 0.000016164 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: D42 D39 D43 D36 D41 1 0.24197 0.23750 0.23750 0.23504 0.23504 D40 D37 D38 D35 D33 1 0.23303 0.23057 0.23057 0.22811 -0.16982 Angle between quadratic step and forces= 60.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011644 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 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 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 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R13 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R16 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 A1 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A2 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A3 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A4 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A6 1.95124 0.00001 0.00000 0.00004 0.00004 1.95129 A7 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A8 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A12 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A13 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A14 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A15 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A16 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A18 1.91129 0.00001 0.00000 0.00019 0.00019 1.91149 A19 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A20 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A21 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A23 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A24 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A25 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A26 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A27 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A28 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A29 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 1.75175 -0.00001 0.00000 -0.00039 -0.00039 1.75137 D2 -1.38622 0.00000 0.00000 -0.00012 -0.00012 -1.38634 D3 -0.27711 0.00000 0.00000 -0.00033 -0.00033 -0.27744 D4 2.86810 0.00000 0.00000 -0.00006 -0.00006 2.86803 D5 -2.41997 0.00000 0.00000 -0.00022 -0.00022 -2.42018 D6 0.72524 0.00001 0.00000 0.00005 0.00005 0.72529 D7 -0.73621 0.00000 0.00000 -0.00012 -0.00012 -0.73633 D8 -2.74178 -0.00001 0.00000 -0.00016 -0.00016 -2.74193 D9 1.41649 -0.00001 0.00000 -0.00016 -0.00016 1.41633 D10 1.28660 0.00001 0.00000 0.00000 0.00000 1.28659 D11 -0.71897 0.00000 0.00000 -0.00004 -0.00004 -0.71901 D12 -2.84389 0.00000 0.00000 -0.00004 -0.00004 -2.84393 D13 -2.83906 0.00000 0.00000 -0.00009 -0.00009 -2.83915 D14 1.43856 0.00000 0.00000 -0.00013 -0.00013 1.43843 D15 -0.68637 -0.00001 0.00000 -0.00012 -0.00012 -0.68649 D16 3.13773 -0.00001 0.00000 -0.00028 -0.00028 3.13745 D17 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13742 D20 -2.86808 0.00000 0.00000 0.00009 0.00009 -2.86799 D21 1.38626 0.00000 0.00000 0.00016 0.00016 1.38641 D22 -0.72521 -0.00001 0.00000 -0.00002 -0.00002 -0.72523 D23 0.27715 0.00000 0.00000 0.00037 0.00037 0.27751 D24 -1.75171 0.00001 0.00000 0.00044 0.00044 -1.75127 D25 2.42001 0.00000 0.00000 0.00026 0.00026 2.42027 D26 0.68619 0.00001 0.00000 -0.00005 -0.00005 0.68615 D27 -1.43873 0.00000 0.00000 -0.00005 -0.00005 -1.43878 D28 2.83889 0.00000 0.00000 -0.00008 -0.00008 2.83880 D29 2.84373 0.00000 0.00000 -0.00012 -0.00012 2.84361 D30 0.71880 0.00000 0.00000 -0.00013 -0.00013 0.71868 D31 -1.28676 -0.00001 0.00000 -0.00016 -0.00016 -1.28692 D32 -1.41666 0.00001 0.00000 -0.00001 -0.00001 -1.41667 D33 2.74160 0.00001 0.00000 -0.00002 -0.00002 2.74158 D34 0.73603 0.00000 0.00000 -0.00005 -0.00005 0.73598 D35 0.00012 0.00000 0.00000 0.00012 0.00012 0.00024 D36 2.12347 0.00000 0.00000 0.00012 0.00012 2.12359 D37 -2.14615 0.00000 0.00000 0.00009 0.00009 -2.14606 D38 2.14639 0.00000 0.00000 0.00014 0.00014 2.14654 D39 -2.01344 0.00000 0.00000 0.00015 0.00015 -2.01329 D40 0.00012 0.00000 0.00000 0.00012 0.00012 0.00024 D41 -2.12323 0.00000 0.00000 0.00012 0.00012 -2.12310 D42 0.00013 0.00000 0.00000 0.00012 0.00012 0.00025 D43 2.01369 0.00000 0.00000 0.00010 0.00010 2.01379 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-4.840291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6616 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5095 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0827 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5989 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7981 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8869 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8067 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.306 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.807 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8866 -DE/DX = 0.0 ! ! A13 A(6,8,9) 111.0824 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.661 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.7995 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0108 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5986 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5091 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.9601 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5179 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7286 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9343 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6836 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7292 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.518 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9597 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6834 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9342 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3681 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4247 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8773 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3299 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6538 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5534 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -42.1816 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -157.0922 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 81.1587 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 73.7166 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -41.1941 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -162.9431 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -162.6662 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 82.4232 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3259 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7789 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0009 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.778 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -164.3286 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 79.4267 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5516 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 15.8794 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -100.3654 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6564 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.3159 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -82.4333 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 162.6563 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 162.9337 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 41.1844 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -73.726 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -81.1687 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 157.0821 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 42.1717 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0068 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 121.666 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -122.9655 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 122.9793 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3615 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.007 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -121.6519 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0072 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|WM1415|14-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.0797888231,1.4151211051,0.3179937757|H,-0.16 60671373,1.424541224,1.4254763976|H,-0.085026262,2.475138948,0.0025863 35|C,-1.256863469,0.6775169482,-0.2489791723|H,-2.0700937562,1.2785992 368,-0.6402356688|C,-1.2660281435,-0.6601072099,-0.2492865623|H,-2.087 4181498,-1.2498084502,-0.6408183034|C,-0.0991861997,-1.4140396588,0.31 73599893|H,-0.1189395807,-2.473734359,0.0014405395|H,-0.1856349495,-1. 4228129485,1.4248353489|C,1.2542768201,0.7618213665,-0.0884085054|H,2. 0528785455,1.1280176517,0.5830152139|H,1.524254014,1.1149687805,-1.102 9106887|C,1.2437369861,-0.7789021167,-0.0886662458|H,1.5089877894,-1.1 35367369,-1.1032545426|H,2.0371713156,-1.1562131487,0.5827300895||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.987e-010|RMSF=3.09 5e-005|ZeroPoint=0.1353241|Thermal=0.1404135|Dipole=0.1779335,-0.00125 07,0.0979006|DipoleDeriv=-0.1779582,0.0004239,-0.0317245,-0.0107023,-0 .3290671,0.0025993,-0.0201725,-0.0679983,-0.3082251,0.0976625,-0.02393 ,-0.0125621,-0.0043691,0.124051,-0.0039857,-0.0044541,0.0301267,0.1672 917,0.0817014,0.0172175,0.0003544,-0.0018635,0.1714729,-0.0106645,0.00 10319,-0.0003718,0.1338811,-0.138286,0.2383914,0.0540232,0.1673981,-0. 1407089,0.0733087,0.037539,0.0995807,-0.1510218,0.1499754,-0.1191118,0 .0035121,-0.0602044,0.1381594,-0.0209495,-0.0024172,-0.0417492,0.15125 81,-0.1438478,-0.2383755,0.0529068,-0.1673727,-0.1350578,-0.0740371,0. 0360923,-0.1000867,-0.1510964,0.1524298,0.1189135,0.003853,0.0600093,0 .135675,0.0208929,-0.0018173,0.0417719,0.151286,-0.1778464,-0.0024802, -0.0317532,0.0086429,-0.3292155,-0.0021678,-0.0192319,0.0682662,-0.308 1965,0.0815078,-0.0159839,0.0004938,0.0030951,0.1716611,0.0106765,0.00 10373,0.0003757,0.1338871,0.0980549,0.0242958,-0.0125007,0.0047264,0.1 236702,0.0041366,-0.0048667,-0.030082,0.1672782,-0.2419844,-0.1117523, -0.0287872,-0.0969265,-0.1529507,0.0219707,-0.0177756,0.0169885,-0.261 1126,0.1152659,0.0179235,0.0111034,0.0284575,0.0942572,0.0052842,0.019 3913,0.0078586,0.1260926,0.1141568,0.0215577,0.0044485,0.0174301,0.094 2036,-0.0146436,-0.0129829,-0.0212287,0.1418458,-0.2391012,0.1129428,- 0.0290349,0.0981123,-0.1558162,-0.0215373,-0.0179525,-0.0167007,-0.261 1314,0.1136196,-0.0218269,0.0046349,-0.0176885,0.0947289,0.0145616,-0. 0126998,0.0213847,0.1418571,0.114623,-0.0182057,0.011024,-0.0287449,0. 0949005,-0.005445,0.0192709,-0.0081355,0.1260884|Polar=38.0194678,0.13 39591,57.6673041,3.1652822,-0.0154096,29.8233171|HyperPolar=-15.561244 4,-0.2767411,-28.0999927,0.5931028,-7.4374541,-0.0925349,-20.0231189,4 .5716631,-0.0428626,9.2787414|PG=C01 [X(C6H10)]|NImag=1||0.47800069,0. 02317854,0.46730008,0.01302932,0.01780795,0.40716016,-0.03189589,-0.00 005577,0.01046646,0.04941218,-0.00009212,-0.03373385,0.00041457,0.0002 1761,0.03879823,0.01436603,0.00037123,-0.20769329,-0.01521759,0.008022 49,0.26114530,-0.03478319,0.00114653,-0.00015883,0.00367851,-0.0012124 3,0.00097856,0.05086288,0.00048854,-0.19567832,0.04940281,-0.00042183, -0.00464524,0.00835926,-0.00089089,0.24883912,-0.00006062,0.05242042,- 0.04926952,0.00079605,0.02208288,-0.01414626,0.00084844,-0.05771746,0. 05436720,-0.16829276,-0.07318271,-0.05114710,-0.00438375,-0.00560475,- 0.01467083,-0.00619232,-0.01450295,-0.00312716,0.43853263,-0.06238505, -0.09974794,-0.02844950,-0.00603898,0.00026281,-0.01029889,-0.02511505 ,-0.02611094,-0.00958630,0.00793021,0.87828979,-0.05291987,-0.03525100 ,-0.08537444,-0.02355559,-0.01654998,-0.02369903,0.00218155,-0.0001326 5,0.00469158,0.13638416,0.00401659,0.21385186,-0.02738729,0.00396054,- 0.01667036,-0.00106687,-0.00064833,-0.00055390,-0.00030729,-0.00014597 ,-0.00015513,-0.14022364,0.07842531,-0.04775833,0.16925813,-0.00753312 ,0.00540888,-0.00348047,-0.00042567,-0.00023480,-0.00009045,-0.0008764 6,0.00044078,-0.00035221,0.07754827,-0.09095607,0.03726707,-0.09243882 ,0.12320495,-0.01719384,0.00263594,-0.00038847,-0.00001590,-0.00007568 ,-0.00025877,-0.00010827,-0.00012881,0.00041699,-0.04780119,0.03790667 ,-0.06423342,0.07058120,-0.04491215,0.05624545,-0.00488740,-0.02954672 ,-0.00605829,-0.00073813,-0.00077739,0.00004175,-0.00184862,-0.0010430 8,-0.00114610,-0.06288095,-0.01135677,-0.00287270,-0.00133592,0.024949 45,-0.00320385,0.43839253,-0.02665392,-0.03682867,-0.01369464,-0.00037 501,-0.00132200,0.00026704,-0.00130281,-0.00032309,-0.00030672,0.00406 004,-0.59545932,0.00417788,0.01186110,-0.03382097,0.00528136,-0.001964 26,0.87843171,-0.00478963,-0.01437563,0.00377019,-0.00061143,-0.000579 55,-0.00005007,-0.00124859,-0.00038159,-0.00036819,-0.00292778,-0.0043 8483,-0.05849108,-0.00332871,0.01213566,0.00403769,0.13631769,-0.00558 233,0.21384972,0.00197562,0.00036784,-0.00271726,-0.00035578,-0.000190 46,-0.00035114,0.00017690,-0.00000767,0.00006434,-0.00184637,-0.012297 73,-0.00350038,0.00033198,-0.00003810,0.00132152,-0.14235115,-0.077698 36,-0.04830053,0.17178202,0.00018373,-0.00275993,0.00024529,0.00001536 ,0.00001760,0.00001024,-0.00042087,-0.00024654,-0.00024755,-0.02538614 ,-0.03330254,-0.01210612,0.00002345,-0.00069304,0.00001528,-0.07682131 ,-0.08879393,-0.03662072,0.09173989,0.12063977,-0.00333256,-0.00012102 ,0.00684250,0.00091709,0.00051633,0.00043103,-0.00034987,-0.00028709,- 0.00017002,-0.00328770,-0.00525415,0.00402968,0.00132120,-0.00003285,- 0.00186941,-0.04835175,-0.03725972,-0.06426777,0.07123293,0.04397057,0 .05628675,-0.00214530,-0.00051262,0.00114128,0.00047528,-0.00020099,0. 00016623,-0.00011216,0.00003055,0.00001004,-0.00412284,0.02620703,-0.0 0458019,0.00196721,-0.00024698,-0.00333085,-0.16642026,0.06332323,-0.0 5240393,-0.02733197,0.00798984,-0.01722514,0.47736750,0.00047313,-0.00 498579,0.00062027,0.00004495,0.00013049,-0.00012878,-0.00010325,0.0002 3707,0.00006159,0.02910081,-0.03760575,0.01442124,-0.00043142,-0.00275 143,0.00016229,0.07411873,-0.10164910,0.03596702,-0.00350406,0.0053531 5,-0.00239737,-0.02332326,0.46795059,0.00113268,-0.00063708,-0.0025217 8,-0.00047247,-0.00030301,-0.00036935,0.00005962,0.00002359,0.00005701 ,-0.00585679,0.01375782,0.00378304,-0.00272051,-0.00021246,0.00684245, -0.05071863,0.02914166,-0.08534602,-0.01662294,0.00371129,-0.00038836, 0.01277666,-0.01795490,0.40713984,-0.00011113,0.00010799,0.00005932,0. 00001273,-0.00001893,0.00001772,-0.00003729,0.00001812,0.00000805,-0.0 0181609,0.00132386,-0.00124262,0.00018270,0.00041513,-0.00034574,-0.00 565329,0.02483324,0.00219475,-0.00029318,0.00088659,-0.00010610,-0.034 83548,-0.00334873,-0.00083706,0.05092483,-0.00002578,0.00023603,-0.000 02436,0.00001115,-0.00002394,-0.00004419,-0.00001787,-0.00001836,0.000 01416,0.00106409,-0.00035584,0.00039869,0.00000174,-0.00025259,0.00029 185,0.01422425,-0.02665490,0.00008809,0.00015610,0.00042640,0.00013030 ,-0.00269097,-0.19557642,-0.04946670,0.00360058,0.24872133,0.00000918, -0.00006162,0.00005700,0.00000275,0.00002073,0.00001492,0.00000784,-0. 00001428,0.00001955,-0.00114134,0.00032244,-0.00036793,0.00006774,0.00 024662,-0.00016980,-0.00298901,0.00961409,0.00469634,-0.00015021,0.000 35431,0.00041722,-0.00077992,-0.05248537,-0.04931865,0.00164087,0.0577 9460,0.05442285,0.00047737,-0.00004948,-0.00046830,-0.00003669,-0.0000 2923,-0.00004006,0.00001282,-0.00001166,0.00000245,-0.00072252,0.00036 713,-0.00060327,-0.00035330,-0.00001069,0.00090993,-0.00422190,0.00611 143,-0.02332287,-0.00105192,0.00043683,-0.00001467,-0.03189481,0.00002 548,0.01046741,0.00369926,0.00030758,0.00049426,0.04940615,0.00019618, 0.00012828,0.00030970,0.00002594,-0.00027688,-0.00005583,0.00001841,-0 .00002405,-0.00002078,0.00076911,-0.00133781,0.00058726,0.00019573,0.0 0001537,-0.00052907,0.00567275,0.00008914,0.01688310,0.00065975,-0.000 24972,0.00007589,0.00005985,-0.03373494,-0.00047362,0.00109851,-0.0046 5133,-0.02208713,-0.00035521,0.03881323,0.00016810,0.00012667,-0.00036 914,-0.00003928,0.00005622,0.00006480,0.00001833,0.00004392,0.00001493 ,0.00003842,-0.00026823,-0.00004995,-0.00035117,-0.00000561,0.00043082 ,-0.01452518,0.01051092,-0.02368763,-0.00055233,0.00009802,-0.00025868 ,0.01436752,-0.00048382,-0.20769240,0.00086516,-0.00836727,-0.01416094 ,-0.01533528,-0.00792068,0.26113588,-0.15415962,0.04903025,0.03450221, -0.01213424,0.00720999,0.01423136,-0.00865157,0.01460124,0.00156523,-0 .04221479,0.00037102,-0.00166407,-0.00120405,-0.00104984,-0.00037558,- 0.00350278,-0.00099766,-0.00100469,0.00037402,0.00017722,-0.00014004,- 0.00273671,-0.02479827,0.00197453,-0.00230716,-0.00097721,0.00077096,- 0.00018188,-0.00022754,-0.00011120,0.45205646,0.04392422,-0.08081543,- 0.01566088,0.00626198,0.00074749,-0.00612671,0.02581813,-0.02181402,-0 .00498727,-0.00434575,0.00917345,0.00382218,-0.00054954,-0.00059253,-0 .00115466,-0.00198783,-0.00230127,0.00032699,0.00037768,0.00011190,-0. 00044335,-0.01600496,-0.02260321,0.00374994,-0.00111161,-0.00032707,0. 00049308,0.00034577,-0.00000179,0.00006325,-0.00968682,0.46041720,0.03 225268,-0.01451614,-0.06563300,0.02587675,-0.01313481,-0.01562254,-0.0 0309095,0.00138670,0.00415881,-0.00667767,0.00226348,0.00509115,-0.000 60013,-0.00053705,-0.00083795,-0.00065783,-0.00027703,0.00100954,0.000 18107,0.00004566,-0.00044479,0.00114616,0.00752092,0.00258600,0.000688 14,0.00024637,-0.00010334,0.00012819,0.00005298,-0.00014578,-0.0070449 2,0.00875167,0.41811988,-0.03639729,0.00058967,-0.01174666,-0.00053764 ,-0.00021065,0.00020840,-0.00069074,0.00055397,-0.00014036,-0.00236119 ,0.00118079,0.00067095,-0.00023425,-0.00017161,-0.00023871,0.00010948, 0.00005477,0.00007859,0.00006046,0.00000909,-0.00011648,-0.00016335,0. 00012667,0.00015133,0.00002420,-0.00003549,-0.00001322,0.00000406,-0.0 0006462,0.00002980,-0.12456443,-0.04232931,-0.07767951,0.16244320,0.00 764554,0.00423774,0.00331563,0.00005853,0.00053234,0.00014288,0.000569 03,-0.00006861,0.00006445,0.00104039,-0.00048926,-0.00036573,0.0000857 8,0.00012950,0.00011316,0.00009639,0.00008866,-0.00004501,-0.00004804, -0.00002868,0.00004933,0.00014637,-0.00166977,-0.00016945,-0.00026360, -0.00013707,0.00008861,-0.00000131,-0.00001695,-0.00002402,-0.04158920 ,-0.05168474,-0.03481677,0.04959469,0.07310692,0.00000554,0.00106338,0 .00481442,0.00080413,-0.00003315,0.00058922,-0.00006054,0.00016813,0.0 0000437,0.00081872,-0.00040487,-0.00008522,0.00005727,0.00008390,0.000 10637,0.00005000,0.00006284,-0.00000389,-0.00005410,-0.00002034,0.0000 3125,0.00016761,0.00020280,-0.00025246,0.00003849,-0.00002318,0.000003 91,0.00002157,0.00006421,0.00008937,-0.08022910,-0.03610112,-0.1023437 2,0.09664345,0.04632224,0.11808098,-0.01776384,0.00055350,0.02782237,- 0.00227824,0.00127118,0.00088719,0.00013884,0.00025729,0.00056748,-0.0 0024029,0.00024731,0.00034376,-0.00000504,0.00005176,0.00004904,0.0001 1775,-0.00018222,0.00004498,-0.00005037,-0.00001731,0.00000397,-0.0002 7781,-0.00006016,-0.00014073,-0.00000057,-0.00003904,0.00001791,0.0000 2673,0.00000754,0.00001804,-0.04359813,-0.01401648,0.03639304,0.003080 37,0.00225429,-0.01508746,0.05683165,0.00530396,0.00369203,-0.00719784 ,0.00102783,-0.00024398,-0.00039113,0.00077327,0.00003051,-0.00077088, -0.00030828,-0.00028292,-0.00011173,-0.00004063,0.00003369,0.00001791, 0.00009014,0.00017492,-0.00009756,-0.00003502,-0.00002122,0.00002185,0 .00024399,-0.00163534,-0.00001080,-0.00021647,-0.00011801,0.00006194,0 .00000353,0.00000974,-0.00000121,-0.01425792,-0.04939973,0.05097312,0. 00013454,0.00449221,-0.00407207,0.01338894,0.07258786,0.01618810,-0.00 192027,-0.01373660,0.00089412,-0.00031726,-0.00030052,0.00023709,-0.00 044877,0.00026952,0.00009547,0.00014032,-0.00006867,-0.00003155,-0.000 07036,0.00005096,-0.00009568,-0.00001702,-0.00008310,0.00001626,0.0000 1264,0.00004029,-0.00007184,-0.00021015,0.00001321,-0.00003825,0.00004 089,0.00005368,0.00000711,0.00000006,-0.00004894,0.03834779,0.05223625 ,-0.18494506,-0.00302158,0.00291505,-0.02276537,-0.05444406,-0.0642859 0,0.22448844,-0.00218204,0.02451757,0.00193194,-0.00018324,0.00023001, -0.00011196,-0.00227820,0.00100365,0.00076474,-0.00346131,0.00101380,- 0.00100876,0.00036632,-0.00018064,-0.00013400,-0.04214855,0.00033294,- 0.00171787,-0.00118204,0.00105809,-0.00035916,-0.15542288,-0.04802283, 0.03468438,-0.00920832,-0.01477498,0.00162583,-0.01231882,-0.00703840, 0.01431088,-0.05934984,0.00062735,0.00054822,-0.00159637,-0.01925529,- 0.00327368,0.00325094,-0.00607177,0.00196223,0.45231962,0.01572507,-0. 02315439,-0.00378747,-0.00034331,-0.00000021,-0.00006173,0.00113812,-0 .00035573,-0.00050374,0.00200367,-0.00234218,-0.00031461,-0.00038123,0 .00011937,0.00044549,0.00505274,0.00911204,-0.00379699,0.00055794,-0.0 0061538,0.00115984,-0.04291650,-0.07956856,0.01517739,-0.02598967,-0.0 2125913,0.00495185,-0.00609597,0.00092078,0.00593864,-0.00238370,-0.18 773232,0.00017439,-0.00962405,-0.02599304,-0.00737689,-0.00380191,-0.0 2666938,0.01212564,0.00980068,0.46015854,0.00104968,-0.00754795,0.0025 8182,0.00012725,-0.00005476,-0.00014582,0.00068549,-0.00025601,-0.0001 0373,-0.00065319,0.00028444,0.00100939,0.00018025,-0.00004788,-0.00044 462,-0.00670784,-0.00216993,0.00508777,-0.00059256,0.00054541,-0.00083 717,0.03242265,0.01406306,-0.06561518,-0.00312256,-0.00135715,0.004160 53,0.02605144,0.01278653,-0.01561159,0.00054455,-0.00022371,-0.0578191 9,-0.00494585,-0.01713528,0.00090525,0.00358942,0.02527477,-0.00397068 ,-0.00715921,-0.00864018,0.41811287,-0.00028060,0.00004170,-0.00014049 ,0.00002658,-0.00000778,0.00001806,0.00000290,0.00003738,0.00001706,0. 00011906,0.00018297,0.00004642,-0.00004963,0.00001769,0.00000366,-0.00 023928,-0.00024826,0.00034506,-0.00000519,-0.00005124,0.00004871,-0.01 784535,-0.00026868,0.02791751,0.00012462,-0.00025886,0.00057790,-0.002 30932,-0.00124323,0.00089176,0.00337983,0.00339162,0.00324526,0.000040 95,0.00012759,-0.00006182,0.00072590,-0.00025948,-0.00001157,-0.043221 80,0.01392625,0.03571503,0.05648127,-0.00026248,-0.00163331,0.00001214 ,-0.00000378,0.00000991,0.00000101,0.00021495,-0.00012149,-0.00006229, -0.00008938,0.00017363,0.00009704,0.00003541,-0.00002193,-0.00002193,0 .00030749,-0.00028387,0.00010705,0.00004116,0.00003382,-0.00001861,-0. 00501607,0.00376510,0.00682188,-0.00077486,0.00004424,0.00076289,-0.00 099981,-0.00021317,0.00037891,0.00566349,-0.02678622,-0.02532846,-0.00 024956,-0.00186433,-0.00014068,0.00023911,-0.00078413,-0.00044884,0.01 416714,-0.04975010,-0.05141900,-0.01315864,0.07290766,-0.00006914,0.00 021057,0.00001336,0.00000711,-0.00000013,-0.00004893,-0.00003873,-0.00 004043,0.00005363,-0.00009546,0.00001844,-0.00008303,0.00001609,-0.000 01289,0.00004028,0.00009354,-0.00014165,-0.00006871,-0.00003055,0.0000 7077,0.00005100,0.01621046,0.00170464,-0.01372819,0.00024293,0.0004453 2,0.00027023,0.00089774,0.00030488,-0.00030009,0.00179908,-0.01215863, -0.00398276,-0.00003718,-0.00024771,-0.00007404,-0.00000537,0.00044840 ,0.00107659,0.03765256,-0.05270874,-0.18497088,-0.05358510,0.06497190, 0.22451864,-0.00016739,-0.00014729,0.00015364,0.00000494,0.00006434,0. 00003015,0.00002827,0.00003322,-0.00001441,0.00010742,-0.00005510,0.00 007916,0.00006096,-0.00001027,-0.00011713,-0.00239125,-0.00115502,0.00 067516,-0.00023302,0.00017669,-0.00024016,-0.03650112,-0.00002862,-0.0 1179573,-0.00070608,-0.00054522,-0.00014144,-0.00053549,0.00022515,0.0 0020638,-0.00120500,0.00928548,-0.00470829,0.00078252,-0.00046095,0.00 015998,0.00004228,0.00022350,-0.00003366,-0.12338334,0.04333195,-0.077 18435,0.00305022,-0.00011428,-0.00305799,0.16104603,-0.00016697,-0.001 66510,0.00016681,0.00000099,-0.00001784,0.00002356,0.00026123,-0.00014 107,-0.00008846,-0.00009658,0.00009069,0.00004397,0.00004682,-0.000029 18,-0.00004774,-0.00101462,-0.00045953,0.00035620,-0.00008083,0.000128 34,-0.00010985,-0.00708798,0.00434424,-0.00315551,-0.00056018,-0.00005 333,-0.00006256,-0.00004438,0.00053023,-0.00014571,0.01891489,-0.02639 194,0.01719487,0.00044131,-0.00063491,0.00020489,-0.00015367,-0.001866 28,0.00024759,0.04259277,-0.05287057,0.03589773,-0.00222918,0.00452417 ,-0.00286462,-0.05082381,0.07451208,0.00016465,-0.00020549,-0.00025253 ,0.00002071,-0.00006456,0.00008936,0.00003890,0.00002261,0.00000389,0. 00004913,-0.00006348,-0.00000391,-0.00005380,0.00002105,0.00003123,0.0 0082356,0.00039332,-0.00008479,0.00005607,-0.00008466,0.00010626,-0.00 001644,-0.00106340,0.00481153,-0.00006308,-0.00016731,0.00000417,0.000 80449,0.00002217,0.00058938,-0.00316625,0.00741328,0.00091270,0.000157 29,-0.00020737,0.00089938,-0.00005999,0.00014089,-0.00007385,-0.079716 28,0.03721680,-0.10233881,-0.01502787,0.00428724,-0.02276721,0.0959889 6,-0.04766118,0.11807301||-0.00001671,0.00009513,0.00000062,0.00001909 ,0.00000482,-0.00001438,-0.00000278,-0.00005126,0.00002415,-0.00005003 ,0.00006113,-0.00001311,0.00002468,-0.00001724,0.00000189,-0.00005085, -0.00006035,-0.00001318,0.00002489,0.00001686,0.00000187,-0.00001798,- 0.00009495,0.00000070,-0.00000207,0.00005126,0.00002419,0.00001903,-0. 00000506,-0.00001441,0.00003786,0.00002475,-0.00000795,-0.00000894,0.0 0000436,-0.00000690,-0.00000238,-0.00000353,0.00001573,0.00003762,-0.0 0002528,-0.00000791,-0.00000238,0.00000356,0.00001569,-0.00000904,-0.0 0000422,-0.00000700|||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:57:57 2017.