Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7132. 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 03-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Prod Cyclohexene O pt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 0.09137 -1.40839 0.32674 H 0.17806 -1.39517 1.43452 H 0.10563 -2.4744 0.03179 C 1.2592 -0.66789 -0.25683 H 2.06975 -1.26472 -0.65958 C 1.25808 0.66995 -0.25688 H 2.06765 1.26809 -0.65968 C 0.08906 1.40857 0.32669 H 0.17592 1.39566 1.43446 H 0.10152 2.47455 0.03158 C -1.24704 -0.77149 -0.09258 H -2.0481 -1.14524 0.57157 H -1.50341 -1.12771 -1.10959 C -1.24838 0.76942 -0.09234 H -1.50576 1.1255 -1.10914 H -2.04983 1.14157 0.57223 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) 1.1061 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) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 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) 106.0381 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7255 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5257 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2083 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.6988 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.4826 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0366 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5205 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4428 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4424 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5216 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0359 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7237 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2074 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.4873 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0377 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5246 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.6979 estimate D2E/DX2 ! ! A19 A(1,11,12) 109.0396 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.5459 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4678 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9695 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7135 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7558 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.4696 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.5464 estimate D2E/DX2 ! ! A27 A(8,14,16) 109.0382 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7552 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7133 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9692 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.8079 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -78.097 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.5801 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 165.515 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -137.3505 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 42.7445 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -43.4025 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -158.4119 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 79.9016 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 72.5942 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -42.4151 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -164.1017 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -163.775 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 81.2156 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -40.4709 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.8988 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0028 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0002 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.8957 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 78.1029 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -165.5111 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -42.739 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -101.7996 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 14.5864 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 137.3584 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 40.4404 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -81.247 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 163.7444 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -79.9321 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 158.3805 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 43.3719 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 164.0727 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 42.3853 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -72.6232 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 0.021 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 121.5939 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -122.9192 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 122.9618 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4652 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0216 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -121.5505 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0224 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.5093 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 0.091370 -1.408393 0.326744 2 1 0 0.178058 -1.395173 1.434524 3 1 0 0.105626 -2.474398 0.031791 4 6 0 1.259195 -0.667893 -0.256830 5 1 0 2.069754 -1.264722 -0.659579 6 6 0 1.258079 0.669945 -0.256881 7 1 0 2.067645 1.268088 -0.659681 8 6 0 0.089063 1.408566 0.326687 9 1 0 0.175915 1.395657 1.434460 10 1 0 0.101521 2.474551 0.031578 11 6 0 -1.247042 -0.771486 -0.092578 12 1 0 -2.048097 -1.145241 0.571569 13 1 0 -1.503405 -1.127705 -1.109589 14 6 0 -1.248380 0.769419 -0.092339 15 1 0 -1.505760 1.125496 -1.109141 16 1 0 -2.049834 1.141573 0.572228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106150 1.771336 0.000000 4 C 1.500904 2.135058 2.162749 0.000000 5 H 2.215283 2.825031 2.408134 1.084167 0.000000 6 C 2.453837 2.879585 3.361305 1.337838 2.136333 7 H 3.470194 3.879329 4.281805 2.136329 2.532811 8 C 2.816960 3.015987 3.894181 2.453851 3.470205 9 H 3.016103 2.790831 4.117007 2.879617 3.879335 10 H 3.894160 4.116902 4.948951 3.361301 4.281799 11 C 1.540399 2.179894 2.178322 2.513749 3.400869 12 H 2.169449 2.400609 2.587768 3.442715 4.299616 13 H 2.164520 3.061269 2.388579 2.927556 3.603991 14 C 2.591028 3.008570 3.517256 2.894971 3.933129 15 H 3.321624 3.957177 4.105792 3.404064 4.324297 16 H 3.338764 3.484557 4.244211 3.861499 4.927333 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215275 0.000000 9 H 2.135034 2.824950 1.111247 0.000000 10 H 2.162738 2.408119 1.106150 1.771334 0.000000 11 C 2.894883 3.933016 2.591059 3.008847 3.517214 12 H 3.861610 4.927420 3.339064 3.485251 4.244448 13 H 3.403594 4.323730 3.321372 3.957228 4.105399 14 C 2.513823 3.400966 1.540404 2.179887 2.178317 15 H 2.927914 3.604382 2.164530 3.061196 2.388418 16 H 3.442694 4.299679 2.169437 2.400409 2.587945 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107667 1.767283 0.000000 14 C 1.540906 2.178588 2.167698 0.000000 15 H 2.167689 2.876658 2.253202 1.107665 0.000000 16 H 2.178586 2.286815 2.876928 1.105657 1.767279 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 1.408503 0.093534 0.328113 2 1 0 1.395341 0.104797 1.439223 3 1 0 2.474538 0.126472 0.034767 4 6 0 0.669473 1.299214 -0.174765 5 1 0 1.267322 2.134517 -0.521554 6 6 0 -0.668365 1.299758 -0.174838 7 1 0 -1.265488 2.135553 -0.521698 8 6 0 -1.408457 0.094720 0.328012 9 1 0 -1.395490 0.106116 1.439125 10 1 0 -2.474413 0.128512 0.034473 11 6 0 0.769960 -1.212518 -0.181121 12 1 0 1.142694 -2.057294 0.427070 13 1 0 1.125906 -1.399654 -1.213209 14 6 0 -0.770946 -1.211963 -0.180912 15 1 0 -1.127296 -1.399247 -1.212833 16 1 0 -1.144120 -2.056243 0.427700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174440 4.6014138 2.5922091 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.661684330724 0.176753537352 0.620043975076 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 2.636811938227 0.198038150469 2.719738068146 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 4.676198328382 0.238997034090 0.065700393358 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 1.265121411295 2.455158070301 -0.330257519887 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 2.394892001932 4.033652399424 -0.985594234290 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 -1.263026686889 2.456187591044 -0.330396399153 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 -2.391426500007 4.035609407973 -0.985866939402 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 -2.661598017489 0.178995633234 0.619852046333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.637093409801 0.200529270547 2.719552028289 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.675962341827 0.242852547506 0.065143752852 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 1.455012603657 -2.291327016674 -0.342268309981 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 2.159378864609 -3.887722143215 0.807045258072 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 2.127654522255 -2.644962221976 -2.292633646901 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 -1.456876760444 -2.290278622756 -0.341873671347 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 -2.130280571009 -2.644193157981 -2.291921984487 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 -2.162074117883 -3.885736441847 0.808236578117 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 146.5310173646 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) = -0.175957822063E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35653 -0.46407 0.01499 0.36625 0.07447 2 1PX -0.09305 -0.02255 -0.02410 0.11227 0.00761 3 1PY -0.00562 0.00899 0.18614 0.01379 0.27831 4 1PZ -0.03848 0.02573 -0.00131 0.08653 0.01348 5 2 H 1S 0.14703 -0.19282 0.00656 0.21388 0.04129 6 3 H 1S 0.12728 -0.22555 -0.00189 0.21341 0.04058 7 4 C 1S 0.35199 -0.19894 0.43286 -0.20301 0.28108 8 1PX -0.07264 -0.15543 -0.13537 0.20195 0.20580 9 1PY -0.09548 0.07845 0.05051 -0.16587 0.01371 10 1PZ 0.03056 -0.03012 0.00067 0.09872 0.01287 11 5 H 1S 0.10902 -0.10034 0.18289 -0.11903 0.20161 12 6 C 1S 0.35198 0.19878 0.43294 -0.20303 -0.28104 13 1PX 0.07256 -0.15555 0.13535 -0.20208 0.20582 14 1PY -0.09553 -0.07834 0.05037 -0.16570 -0.01384 15 1PZ 0.03057 0.03012 0.00070 0.09869 -0.01285 16 7 H 1S 0.10901 0.10027 0.18293 -0.11905 -0.20159 17 8 C 1S 0.35652 0.46409 0.01517 0.36622 -0.07450 18 1PX 0.09304 -0.02257 0.02425 -0.11227 0.00740 19 1PY -0.00570 -0.00904 0.18612 0.01387 -0.27833 20 1PZ -0.03847 -0.02571 -0.00133 0.08651 -0.01343 21 9 H 1S 0.14702 0.19284 0.00664 0.21387 -0.04129 22 10 H 1S 0.12727 0.22556 -0.00180 0.21339 -0.04061 23 11 C 1S 0.35589 -0.24430 -0.38430 -0.19744 -0.34967 24 1PX -0.04892 -0.14716 0.07147 0.14408 -0.18688 25 1PY 0.07722 -0.07736 0.06881 0.15886 0.06359 26 1PZ 0.02089 -0.02816 0.00593 0.09469 0.00597 27 12 H 1S 0.13508 -0.11454 -0.18904 -0.10172 -0.22193 28 13 H 1S 0.14180 -0.11487 -0.17178 -0.12883 -0.20129 29 14 C 1S 0.35588 0.24445 -0.38422 -0.19742 0.34967 30 1PX 0.04899 -0.14708 -0.07147 -0.14395 -0.18693 31 1PY 0.07719 0.07745 0.06889 0.15898 -0.06347 32 1PZ 0.02087 0.02815 0.00595 0.09469 -0.00590 33 15 H 1S 0.14179 0.11495 -0.17176 -0.12882 0.20130 34 16 H 1S 0.13508 0.11461 -0.18900 -0.10169 0.22194 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S -0.21327 0.02547 -0.02011 -0.01694 -0.03640 2 1PX -0.12507 0.33811 0.00848 -0.03468 -0.26047 3 1PY 0.06635 0.00894 -0.06242 0.39797 0.00480 4 1PZ -0.22738 -0.05937 0.30888 0.15251 0.36969 5 2 H 1S -0.24202 -0.02750 0.20121 0.10685 0.25120 6 3 H 1S -0.13813 0.24068 -0.06029 -0.05358 -0.28269 7 4 C 1S 0.26397 0.02284 0.01227 0.01790 0.08352 8 1PX 0.17609 0.23265 -0.07859 0.26563 0.03421 9 1PY 0.11786 0.29138 0.19517 -0.08157 0.07734 10 1PZ -0.08055 -0.14142 0.06991 0.22660 0.04246 11 5 H 1S 0.27121 0.27252 0.06125 0.02153 0.09580 12 6 C 1S -0.26397 0.02298 0.01211 0.01784 -0.08352 13 1PX 0.17580 -0.23249 0.07885 -0.26569 0.03467 14 1PY -0.11797 0.29164 0.19501 -0.08143 -0.07730 15 1PZ 0.08045 -0.14150 0.06999 0.22656 -0.04245 16 7 H 1S -0.27111 0.27267 0.06106 0.02143 -0.09599 17 8 C 1S 0.21330 0.02534 -0.01997 -0.01691 0.03642 18 1PX -0.12534 -0.33802 -0.00863 0.03491 -0.26059 19 1PY -0.06618 0.00924 -0.06234 0.39795 -0.00488 20 1PZ 0.22712 -0.05954 0.30913 0.15227 -0.36960 21 9 H 1S 0.24188 -0.02762 0.20144 0.10672 -0.25110 22 10 H 1S 0.13829 0.24059 -0.06024 -0.05347 0.28279 23 11 C 1S 0.18362 -0.00150 0.00462 -0.00971 0.05819 24 1PX 0.07758 0.17089 -0.01443 -0.27387 0.00037 25 1PY -0.10737 -0.16664 -0.21307 -0.24838 -0.14083 26 1PZ -0.11320 -0.10010 0.38110 -0.17364 0.22267 27 12 H 1S 0.11638 0.08697 0.25449 -0.00337 0.20463 28 13 H 1S 0.18182 0.11944 -0.21745 0.07968 -0.10627 29 14 C 1S -0.18363 -0.00140 0.00448 -0.00974 -0.05825 30 1PX 0.07752 -0.17108 0.01444 0.27365 0.00020 31 1PY 0.10741 -0.16657 -0.21295 -0.24852 0.14075 32 1PZ 0.11282 -0.10015 0.38123 -0.17377 -0.22276 33 15 H 1S -0.18160 0.11960 -0.21756 0.07976 0.10633 34 16 H 1S -0.11649 0.08698 0.25443 -0.00352 -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 0.01267 -0.09694 0.00568 0.02407 -0.00266 2 1PX -0.13299 0.43089 -0.00001 -0.02596 -0.32991 3 1PY -0.04904 -0.00719 -0.17644 -0.34542 -0.03105 4 1PZ -0.10374 0.13773 0.31433 -0.17518 0.03596 5 2 H 1S -0.06997 0.04984 0.24696 -0.13215 0.03608 6 3 H 1S -0.06919 0.24447 -0.06380 0.02198 -0.27852 7 4 C 1S -0.02794 -0.03610 -0.06306 0.01216 0.01181 8 1PX 0.35802 0.00427 -0.10373 0.00116 0.26173 9 1PY 0.10447 0.27714 0.28729 0.15089 0.01774 10 1PZ -0.14849 -0.08757 0.04391 -0.12897 0.08650 11 5 H 1S 0.23257 0.17443 0.07753 0.14584 0.12203 12 6 C 1S -0.02802 0.03609 -0.06304 -0.01219 0.01180 13 1PX -0.35789 0.00408 0.10394 0.00146 -0.26173 14 1PY 0.10469 -0.27707 0.28733 -0.15087 0.01767 15 1PZ -0.14856 0.08756 0.04388 0.12886 0.08668 16 7 H 1S 0.23248 -0.17441 0.07764 -0.14602 0.12177 17 8 C 1S 0.01270 0.09696 0.00564 -0.02405 -0.00269 18 1PX 0.13270 0.43091 -0.00018 -0.02619 0.32984 19 1PY -0.04913 0.00672 -0.17650 0.34543 -0.03076 20 1PZ -0.10402 -0.13766 0.31443 0.17511 0.03618 21 9 H 1S -0.07018 -0.04984 0.24700 0.13214 0.03620 22 10 H 1S -0.06892 -0.24445 -0.06385 -0.02157 -0.27853 23 11 C 1S 0.07522 -0.04091 0.02755 0.00123 -0.01904 24 1PX -0.31127 0.00522 -0.10379 0.02737 0.44087 25 1PY 0.23689 -0.27608 0.20659 0.24216 0.03275 26 1PZ 0.18963 0.04915 -0.25177 0.35141 -0.02809 27 12 H 1S -0.09812 0.16353 -0.24601 0.01460 0.08080 28 13 H 1S -0.19771 -0.01872 0.14710 -0.29478 0.12472 29 14 C 1S 0.07517 0.04094 0.02754 -0.00119 -0.01904 30 1PX 0.31149 0.00550 0.10386 0.02787 -0.44081 31 1PY 0.23675 0.27618 0.20643 -0.24222 0.03274 32 1PZ 0.18941 -0.04922 -0.25168 -0.35140 -0.02862 33 15 H 1S -0.19771 0.01867 0.14696 0.29465 0.12524 34 16 H 1S -0.09817 -0.16360 -0.24593 -0.01489 0.08070 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 -0.06264 -0.08386 2 1PX -0.01109 0.04303 0.01609 0.05727 0.18849 3 1PY -0.24084 -0.04613 0.01448 0.48052 0.05442 4 1PZ 0.20942 -0.17940 -0.00338 0.04658 0.08350 5 2 H 1S 0.16845 -0.18277 -0.11108 -0.00161 -0.01127 6 3 H 1S -0.07095 0.07934 0.03230 -0.01480 -0.15956 7 4 C 1S -0.01727 0.00423 0.00510 -0.08127 0.04956 8 1PX -0.02385 -0.01082 0.00178 -0.07912 0.13143 9 1PY 0.25933 0.23582 0.25879 0.19536 -0.09195 10 1PZ -0.08871 0.59123 0.63789 -0.10975 -0.01979 11 5 H 1S 0.18563 -0.01111 -0.00557 -0.12867 -0.07293 12 6 C 1S 0.01727 0.00423 -0.00510 -0.08127 -0.04962 13 1PX -0.02403 0.01095 0.00164 0.07929 0.13154 14 1PY -0.25931 0.23582 -0.25881 0.19530 0.09192 15 1PZ 0.08868 0.59122 -0.63789 -0.10974 0.01979 16 7 H 1S -0.18565 -0.01111 0.00557 -0.12866 0.07294 17 8 C 1S 0.01471 -0.00828 0.01485 -0.06264 0.08396 18 1PX -0.01093 -0.04306 0.01608 -0.05686 0.18859 19 1PY 0.24087 -0.04610 -0.01450 0.48056 -0.05467 20 1PZ -0.20941 -0.17941 0.00339 0.04650 -0.08360 21 9 H 1S -0.16843 -0.18279 0.11109 -0.00160 0.01136 22 10 H 1S 0.07099 0.07936 -0.03231 -0.01477 0.15956 23 11 C 1S 0.01007 0.05135 0.03904 0.11934 -0.14098 24 1PX 0.01316 0.00449 0.05159 0.10613 0.59320 25 1PY 0.24173 0.10351 0.07970 0.34549 0.08460 26 1PZ -0.27581 0.05969 0.03144 0.12559 0.03204 27 12 H 1S -0.28390 -0.01327 -0.01971 0.11474 -0.06947 28 13 H 1S 0.19640 -0.03912 -0.00747 0.07803 -0.05611 29 14 C 1S -0.01009 0.05134 -0.03904 0.11939 0.14090 30 1PX 0.01296 -0.00439 0.05151 -0.10567 0.59319 31 1PY -0.24173 0.10350 -0.07974 0.34560 -0.08520 32 1PZ 0.27581 0.05970 -0.03143 0.12551 -0.03222 33 15 H 1S -0.19629 -0.03914 0.00749 0.07810 0.05609 34 16 H 1S 0.28394 -0.01323 0.01970 0.11471 0.06944 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 0.24760 -0.01284 -0.17482 0.05659 0.03177 2 1PX -0.30824 -0.02570 0.25111 -0.20278 0.21230 3 1PY 0.08619 0.47947 0.00643 0.04251 0.00844 4 1PZ -0.28485 -0.00471 0.23119 0.11867 -0.31571 5 2 H 1S 0.12173 0.01634 -0.11464 -0.18840 0.31349 6 3 H 1S 0.03451 0.02423 -0.03966 0.19694 -0.32331 7 4 C 1S -0.16969 -0.15896 0.07284 -0.05303 -0.12201 8 1PX -0.12780 -0.20808 0.28867 -0.03412 0.18696 9 1PY 0.31296 0.19996 -0.14517 0.05190 0.10191 10 1PZ -0.09866 -0.14311 -0.00431 -0.03701 0.03255 11 5 H 1S -0.08682 0.05799 -0.13656 0.00812 -0.06932 12 6 C 1S -0.16965 0.15898 -0.07287 -0.05300 0.12197 13 1PX 0.12796 -0.20827 0.28881 0.03413 0.18691 14 1PY 0.31278 -0.19983 0.14499 0.05182 -0.10213 15 1PZ -0.09865 0.14310 0.00431 -0.03707 -0.03250 16 7 H 1S -0.08686 -0.05796 0.13654 0.00810 0.06942 17 8 C 1S 0.24756 0.01282 0.17486 0.05654 -0.03183 18 1PX 0.30825 -0.02613 0.25121 0.20283 0.21228 19 1PY 0.08584 -0.47946 -0.00659 0.04242 -0.00859 20 1PZ -0.28477 0.00482 -0.23114 0.11896 0.31582 21 9 H 1S 0.12173 -0.01638 0.11458 -0.18864 -0.31352 22 10 H 1S 0.03443 -0.02422 0.03970 0.19710 0.32342 23 11 C 1S -0.09756 0.15066 0.24572 -0.02962 0.03740 24 1PX -0.05653 0.05704 -0.23896 -0.00058 -0.11063 25 1PY -0.18536 0.30866 0.24140 -0.16670 0.06266 26 1PZ -0.13826 0.10303 0.15668 0.33503 -0.15764 27 12 H 1S 0.04916 0.06396 -0.02724 -0.31421 0.15010 28 13 H 1S -0.10131 0.00833 0.09356 0.34278 -0.14281 29 14 C 1S -0.09763 -0.15063 -0.24574 -0.02953 -0.03742 30 1PX 0.05615 0.05678 -0.23918 0.00055 -0.11061 31 1PY -0.18545 -0.30874 -0.24133 -0.16650 -0.06236 32 1PZ -0.13820 -0.10287 -0.15638 0.33531 0.15737 33 15 H 1S -0.10132 -0.00827 -0.09339 0.34292 0.14253 34 16 H 1S 0.04915 -0.06404 0.02712 -0.31436 -0.14977 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 -0.05711 -0.22875 -0.21764 -0.09592 0.27056 2 1PX -0.25303 -0.01767 -0.00854 0.02221 0.15088 3 1PY 0.01030 -0.05798 0.02003 0.02178 0.12315 4 1PZ 0.23523 0.01849 -0.26572 -0.20234 0.02816 5 2 H 1S -0.21405 0.13317 0.35729 0.24501 -0.17845 6 3 H 1S 0.34504 0.17956 0.06458 -0.00702 -0.28317 7 4 C 1S -0.13003 0.38974 -0.16026 0.21130 -0.24551 8 1PX -0.08618 -0.19908 -0.12231 -0.08997 -0.22418 9 1PY -0.09149 0.01213 -0.14960 0.15522 -0.10218 10 1PZ 0.02087 -0.00726 0.08442 -0.03632 0.03617 11 5 H 1S 0.21977 -0.20576 0.29318 -0.22689 0.35484 12 6 C 1S -0.13013 -0.38974 -0.15552 -0.21484 -0.24548 13 1PX 0.08601 -0.19909 0.12419 -0.08733 0.22409 14 1PY -0.09148 -0.01200 -0.14637 -0.15841 -0.10230 15 1PZ 0.02090 0.00726 0.08366 0.03814 0.03616 16 7 H 1S 0.21974 0.20578 0.28820 0.23335 0.35476 17 8 C 1S -0.05707 0.22869 -0.21978 0.09122 0.27055 18 1PX 0.25289 -0.01770 0.00810 0.02237 -0.15078 19 1PY 0.01012 0.05795 0.02042 -0.02124 0.12332 20 1PZ 0.23501 -0.01863 -0.27003 0.19661 0.02808 21 9 H 1S -0.21381 -0.13300 0.36257 -0.23730 -0.17841 22 10 H 1S 0.34482 -0.17962 0.06446 0.00844 -0.28317 23 11 C 1S -0.08419 0.01206 -0.12776 0.06834 0.09000 24 1PX -0.02595 0.01171 -0.05906 0.00777 0.04057 25 1PY 0.12530 0.17687 0.07192 -0.15437 -0.06612 26 1PZ -0.17922 -0.21720 0.13773 0.31058 -0.00576 27 12 H 1S 0.26002 0.21543 0.06381 -0.31313 -0.09389 28 13 H 1S -0.08946 -0.18570 0.20875 0.19479 -0.06999 29 14 C 1S -0.08419 -0.01212 -0.12632 -0.07101 0.09012 30 1PX 0.02608 0.01168 0.05893 0.00904 -0.04063 31 1PY 0.12517 -0.17677 0.06868 0.15578 -0.06620 32 1PZ -0.17928 0.21728 0.14439 -0.30760 -0.00564 33 15 H 1S -0.08945 0.18575 0.21297 -0.19028 -0.07001 34 16 H 1S 0.26002 -0.21538 0.05710 0.31440 -0.09407 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21021 -0.06346 -0.07376 0.33551 2 1PX -0.08940 -0.25401 0.08798 0.10842 3 1PY 0.10162 0.03970 0.03941 0.02327 4 1PZ -0.02099 0.03650 0.00381 0.12550 5 2 H 1S 0.14746 0.00546 0.05182 -0.29740 6 3 H 1S 0.19363 0.24692 -0.01517 -0.23774 7 4 C 1S -0.03524 -0.16303 -0.00521 0.17668 8 1PX -0.02422 0.37564 -0.14613 -0.10901 9 1PY -0.04824 0.21617 -0.18642 0.23203 10 1PZ 0.00975 -0.09955 0.06560 -0.11824 11 5 H 1S 0.06398 -0.23274 0.20706 -0.23636 12 6 C 1S -0.03561 0.16295 0.00518 -0.17668 13 1PX 0.02337 0.37551 -0.14594 -0.10922 14 1PY -0.04776 -0.21657 0.18651 -0.23193 15 1PZ 0.00953 0.09961 -0.06562 0.11822 16 7 H 1S 0.06347 0.23288 -0.20700 0.23634 17 8 C 1S -0.21034 0.06306 0.07374 -0.33547 18 1PX 0.09003 -0.25386 0.08793 0.10841 19 1PY 0.10166 -0.03924 -0.03943 -0.02336 20 1PZ -0.02095 -0.03652 -0.00377 -0.12545 21 9 H 1S 0.14751 -0.00522 -0.05183 0.29734 22 10 H 1S 0.19415 -0.24653 0.01517 0.23771 23 11 C 1S 0.34792 0.12155 0.38316 0.08269 24 1PX 0.21217 0.07859 0.03536 -0.04097 25 1PY -0.11008 -0.08998 -0.14060 -0.10539 26 1PZ -0.04637 -0.10577 -0.09146 -0.10309 27 12 H 1S -0.30323 -0.10026 -0.29166 -0.04705 28 13 H 1S -0.31072 -0.19821 -0.34343 -0.12346 29 14 C 1S 0.34834 -0.12071 -0.38301 -0.08262 30 1PX -0.21245 0.07817 0.03541 -0.04090 31 1PY -0.11025 0.08966 0.14056 0.10542 32 1PZ -0.04649 0.10562 0.09137 0.10305 33 15 H 1S -0.31125 0.19746 0.34329 0.12340 34 16 H 1S -0.30362 0.09950 0.29154 0.04698 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.04081 1.07267 3 1PY -0.00484 0.00392 0.98636 4 1PZ 0.02590 -0.04393 -0.00282 1.11385 5 2 H 1S 0.50153 -0.03809 -0.00029 0.84135 0.85909 6 3 H 1S 0.51185 0.80250 0.02518 -0.25606 0.01864 7 4 C 1S 0.22970 -0.24518 0.37772 -0.16993 0.00340 8 1PX 0.20201 -0.11347 0.31369 -0.13750 -0.00193 9 1PY -0.35719 0.31705 -0.41097 0.25528 0.01687 10 1PZ 0.13744 -0.12763 0.24032 0.04705 0.03661 11 5 H 1S -0.01874 0.01315 -0.02414 0.01830 0.03000 12 6 C 1S -0.00201 0.01022 -0.00052 -0.00526 0.00043 13 1PX -0.00741 0.01807 -0.02187 0.00500 0.00417 14 1PY 0.00439 0.01301 0.00441 -0.02486 -0.03871 15 1PZ -0.01158 0.00666 -0.01848 -0.05426 -0.10021 16 7 H 1S 0.04481 -0.04342 0.06667 -0.02686 0.00270 17 8 C 1S -0.02973 0.02089 0.00258 0.01218 0.00339 18 1PX -0.02089 0.00970 -0.00002 0.01698 0.00837 19 1PY 0.00260 -0.00003 -0.05097 -0.00208 0.00108 20 1PZ 0.01218 -0.01697 -0.00206 -0.01657 0.00657 21 9 H 1S 0.00339 -0.00837 0.00109 0.00657 0.02379 22 10 H 1S 0.01047 -0.00518 -0.00095 -0.00263 -0.00118 23 11 C 1S 0.19896 -0.20142 -0.36070 -0.14852 0.00264 24 1PX 0.15543 -0.04841 -0.26432 -0.10505 -0.00141 25 1PY 0.38383 -0.30798 -0.51402 -0.23750 0.00154 26 1PZ 0.14561 -0.11494 -0.23720 -0.02223 -0.00914 27 12 H 1S -0.00895 0.00869 0.00117 0.00214 -0.01734 28 13 H 1S 0.00085 -0.00175 0.00527 0.00732 0.05940 29 14 C 1S -0.00075 0.01090 -0.00226 -0.00875 -0.00688 30 1PX -0.00426 0.02251 0.02042 0.00420 0.00449 31 1PY -0.00697 -0.00537 0.00878 -0.00312 -0.01096 32 1PZ -0.00344 -0.00229 0.00407 -0.00148 -0.00317 33 15 H 1S 0.01974 -0.01575 -0.03117 -0.00834 0.00232 34 16 H 1S 0.01890 -0.01632 -0.03103 -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 0.04380 1.00417 9 1PY 0.00138 0.04571 0.03257 1.02250 10 1PZ -0.01331 -0.01478 -0.01173 -0.00475 1.01892 11 5 H 1S -0.01618 0.57511 0.43896 0.61409 -0.25507 12 6 C 1S 0.03733 0.32295 -0.50968 -0.00696 0.00509 13 1PX 0.04673 0.50967 -0.60706 0.00459 -0.00336 14 1PY 0.01199 -0.00737 -0.00392 0.25044 0.29569 15 1PZ 0.03260 0.00515 0.00345 0.29568 0.85289 16 7 H 1S -0.01162 -0.01876 0.02040 0.00309 -0.00432 17 8 C 1S 0.01047 -0.00201 0.00741 0.00438 -0.01158 18 1PX 0.00518 -0.01022 0.01808 -0.01302 -0.00667 19 1PY -0.00095 -0.00051 0.02186 0.00440 -0.01847 20 1PZ -0.00263 -0.00526 -0.00502 -0.02486 -0.05426 21 9 H 1S -0.00117 0.00043 -0.00420 -0.03871 -0.10022 22 10 H 1S 0.00404 0.03734 -0.04672 0.01203 0.03260 23 11 C 1S -0.01082 -0.00005 0.00292 0.00360 0.00257 24 1PX 0.00502 0.00188 0.00722 0.00859 -0.00274 25 1PY -0.01097 -0.00615 -0.01057 0.00586 -0.02856 26 1PZ -0.00162 0.00747 0.00786 -0.00018 -0.00114 27 12 H 1S 0.00778 0.03593 0.02673 -0.04299 0.02097 28 13 H 1S -0.01481 -0.00031 -0.00058 0.00462 0.00978 29 14 C 1S 0.03561 -0.01993 0.00320 0.02906 0.03022 30 1PX 0.05811 -0.01334 -0.01598 0.00781 -0.03481 31 1PY 0.00781 -0.01368 0.01047 0.02999 0.06213 32 1PZ 0.00442 -0.00574 0.00525 0.01222 0.02153 33 15 H 1S -0.00589 0.00346 0.00108 -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 1.11073 13 1PX -0.02039 -0.04376 1.00411 14 1PY 0.00311 0.04574 -0.03255 1.02255 15 1PZ -0.00432 -0.01479 0.01172 -0.00477 1.01892 16 7 H 1S -0.01303 0.57511 -0.43843 0.61445 -0.25512 17 8 C 1S 0.04481 0.22970 -0.20232 -0.35703 0.13742 18 1PX 0.04348 0.24553 -0.11403 -0.31733 0.12783 19 1PY 0.06664 0.37750 -0.31395 -0.41041 0.24019 20 1PZ -0.02686 -0.16993 0.13772 0.25516 0.04706 21 9 H 1S 0.00270 0.00340 0.00193 0.01687 0.03661 22 10 H 1S -0.01162 -0.00734 -0.00175 0.00137 -0.01332 23 11 C 1S 0.02544 -0.01994 -0.00317 0.02907 0.03022 24 1PX 0.01840 0.01334 -0.01601 -0.00777 0.03487 25 1PY 0.04449 -0.01369 -0.01044 0.03000 0.06210 26 1PZ 0.01638 -0.00574 -0.00524 0.01224 0.02154 27 12 H 1S -0.00908 0.00628 0.00194 -0.00873 -0.01452 28 13 H 1S 0.00336 0.00346 -0.00109 -0.00616 -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 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0.50559 -0.25638 34 16 H 1S -0.00935 -0.02384 0.03852 0.50968 -0.26818 31 32 33 34 31 1PY 1.03206 32 1PZ -0.03588 1.12750 33 15 H 1S -0.11676 -0.80023 0.87163 34 16 H 1S -0.63205 0.49425 0.01489 0.87775 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 1.07267 3 1PY 0.00000 0.00000 0.98636 4 1PZ 0.00000 0.00000 0.00000 1.11385 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 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0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.00000 0.87140 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99654 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03212 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 1.12749 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 1.08739 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99659 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 1.03206 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 1.07267 3 1PY 0.98636 4 1PZ 1.11385 5 2 H 1S 0.85909 6 3 H 1S 0.87140 7 4 C 1S 1.11073 8 1PX 1.00417 9 1PY 1.02250 10 1PZ 1.01892 11 5 H 1S 0.86539 12 6 C 1S 1.11073 13 1PX 1.00411 14 1PY 1.02255 15 1PZ 1.01892 16 7 H 1S 0.86539 17 8 C 1S 1.08200 18 1PX 1.07265 19 1PY 0.98636 20 1PZ 1.11387 21 9 H 1S 0.85909 22 10 H 1S 0.87140 23 11 C 1S 1.08738 24 1PX 0.99654 25 1PY 1.03212 26 1PZ 1.12749 27 12 H 1S 0.87775 28 13 H 1S 0.87163 29 14 C 1S 1.08739 30 1PX 0.99659 31 1PY 1.03206 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 0.859086 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156312 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 4.156306 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 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 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 0.871625 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 H 0.140914 3 H 0.128596 4 C -0.156312 5 H 0.134608 6 C -0.156306 7 H 0.134608 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128375 14 C -0.243539 15 H 0.128370 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 -0.021703 6 C -0.021699 8 C 0.014620 11 C 0.007083 14 C 0.007076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465310173646D+02 E-N=-2.511311234344D+02 KE=-2.116453337807D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075090 -1.102321 2 O -0.946653 -0.975136 3 O -0.944849 -0.963531 4 O -0.796566 -0.808407 5 O -0.757998 -0.774284 6 O -0.625961 -0.661278 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512982 -0.471818 10 O -0.497594 -0.525330 11 O -0.495993 -0.488775 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420441 -0.429125 15 O -0.416470 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156869 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228068 29 V 0.232697 -0.216053 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176970 33 V 0.242181 -0.231100 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453337807D+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 0.000017129 -0.000212121 -0.000190515 2 1 -0.000015812 -0.000075365 -0.000234130 3 1 -0.000002038 0.000220058 -0.000015144 4 6 0.000011038 -0.000092640 0.000176100 5 1 -0.000054992 0.000036382 0.000072220 6 6 0.000010994 0.000092375 0.000175820 7 1 -0.000054878 -0.000036296 0.000072252 8 6 0.000016507 0.000211668 -0.000190580 9 1 -0.000016033 0.000075403 -0.000233923 10 1 -0.000001721 -0.000219698 -0.000015194 11 6 0.000001058 -0.000068950 0.000115749 12 1 0.000052103 0.000013537 -0.000005055 13 1 -0.000008436 0.000016781 0.000080804 14 6 0.000001333 0.000069078 0.000116052 15 1 -0.000008410 -0.000016768 0.000080607 16 1 0.000052158 -0.000013445 -0.000005063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234130 RMS 0.000105665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235530 RMS 0.000076943 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 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30439 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-1.74592825D-05 EMin= 2.82117557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00574061 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 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 2.09922 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 -0.00007 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 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R10 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R12 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R13 2.09319 -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 1.85031 A2 1.89762 -0.00006 0.00000 -0.00040 -0.00040 1.89722 A3 1.91158 -0.00006 0.00000 -0.00063 -0.00062 1.91096 A4 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A5 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A6 1.94574 0.00007 0.00000 0.00220 0.00219 1.94793 A7 2.04267 -0.00003 0.00000 -0.00118 -0.00118 2.04150 A8 2.08603 0.00003 0.00000 0.00218 0.00216 2.08819 A9 2.15448 0.00000 0.00000 -0.00100 -0.00099 2.15350 A10 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A11 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00118 2.04149 A13 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A14 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94034 A15 1.94582 0.00007 0.00000 0.00220 0.00219 1.94801 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91157 -0.00006 0.00000 -0.00063 -0.00063 1.91094 A18 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A19 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90244 A20 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A21 1.99784 0.00002 0.00000 0.00199 0.00197 1.99981 A22 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A24 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A25 1.99787 0.00002 0.00000 0.00199 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 1.90241 A28 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A29 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 1.77688 -0.00003 0.00000 -0.00686 -0.00685 1.77003 D2 -1.36305 -0.00009 0.00000 -0.00901 -0.00901 -1.37206 D3 -0.25447 -0.00001 0.00000 -0.00578 -0.00578 -0.26025 D4 2.88878 -0.00007 0.00000 -0.00794 -0.00794 2.88084 D5 -2.39722 -0.00010 0.00000 -0.00651 -0.00652 -2.40374 D6 0.74603 -0.00015 0.00000 -0.00867 -0.00868 0.73736 D7 -0.75752 0.00001 0.00000 0.00821 0.00821 -0.74930 D8 -2.76481 0.00002 0.00000 0.00918 0.00918 -2.75563 D9 1.39455 0.00008 0.00000 0.00877 0.00877 1.40332 D10 1.26701 0.00000 0.00000 0.00718 0.00719 1.27419 D11 -0.74028 0.00001 0.00000 0.00815 0.00815 -0.73213 D12 -2.86411 0.00007 0.00000 0.00775 0.00775 -2.85637 D13 -2.85841 0.00008 0.00000 0.00772 0.00772 -2.85069 D14 1.41748 0.00008 0.00000 0.00869 0.00869 1.42617 D15 -0.70635 0.00015 0.00000 0.00828 0.00828 -0.69807 D16 3.13983 0.00006 0.00000 0.00230 0.00231 -3.14105 D17 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13977 -0.00006 0.00000 -0.00230 -0.00231 3.14111 D20 1.36315 0.00009 0.00000 0.00901 0.00902 1.37217 D21 -2.88871 0.00007 0.00000 0.00794 0.00794 -2.88077 D22 -0.74594 0.00015 0.00000 0.00867 0.00868 -0.73726 D23 -1.77674 0.00003 0.00000 0.00686 0.00686 -1.76988 D24 0.25458 0.00001 0.00000 0.00578 0.00578 0.26036 D25 2.39736 0.00010 0.00000 0.00652 0.00652 2.40388 D26 0.70582 -0.00015 0.00000 -0.00829 -0.00829 0.69753 D27 -1.41803 -0.00008 0.00000 -0.00870 -0.00870 -1.42673 D28 2.85788 -0.00008 0.00000 -0.00773 -0.00773 2.85015 D29 -1.39508 -0.00008 0.00000 -0.00878 -0.00878 -1.40386 D30 2.76426 -0.00002 0.00000 -0.00919 -0.00919 2.75507 D31 0.75698 -0.00001 0.00000 -0.00822 -0.00822 0.74876 D32 2.86361 -0.00007 0.00000 -0.00775 -0.00775 2.85585 D33 0.73976 -0.00001 0.00000 -0.00816 -0.00816 0.73160 D34 -1.26751 0.00000 0.00000 -0.00719 -0.00719 -1.27471 D35 0.00037 0.00000 0.00000 0.00001 0.00001 0.00037 D36 2.12221 -0.00002 0.00000 0.00057 0.00057 2.12278 D37 -2.14534 -0.00002 0.00000 -0.00035 -0.00035 -2.14570 D38 2.14609 0.00002 0.00000 0.00036 0.00036 2.14645 D39 -2.01525 0.00000 0.00000 0.00093 0.00092 -2.01433 D40 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D41 -2.12146 0.00002 0.00000 -0.00056 -0.00056 -2.12202 D42 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D43 2.01602 0.00000 0.00000 -0.00092 -0.00092 2.01510 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021774 0.001800 NO RMS Displacement 0.005738 0.001200 NO Predicted change in Energy=-8.802251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091166 -1.411167 0.323316 2 1 0 0.176971 -1.406694 1.430850 3 1 0 0.105261 -2.474628 0.020526 4 6 0 1.260642 -0.667933 -0.252948 5 1 0 2.072946 -1.263795 -0.653255 6 6 0 1.259526 0.669987 -0.253001 7 1 0 2.070838 1.267165 -0.653359 8 6 0 0.088855 1.411339 0.323258 9 1 0 0.174811 1.407179 1.430784 10 1 0 0.101155 2.474779 0.020309 11 6 0 -1.247349 -0.771554 -0.091002 12 1 0 -2.046379 -1.145019 0.575621 13 1 0 -1.507791 -1.127150 -1.107058 14 6 0 -1.248686 0.769486 -0.090760 15 1 0 -1.510148 1.124936 -1.106604 16 1 0 -2.048111 1.141353 0.576286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110861 0.000000 3 H 1.105816 1.770491 0.000000 4 C 1.500717 2.134312 2.161906 0.000000 5 H 2.214241 2.821105 2.406633 1.084036 0.000000 6 C 2.455282 2.884421 3.360915 1.337921 2.135736 7 H 3.470801 3.883321 4.280027 2.135733 2.530961 8 C 2.822508 3.029164 3.897776 2.455296 3.470812 9 H 3.029283 2.813874 4.130629 2.884454 3.883328 10 H 3.897754 4.130521 4.949408 3.360911 4.280021 11 C 1.540256 2.179019 2.177718 2.515349 3.403349 12 H 2.168777 2.396493 2.589507 3.442460 4.300358 13 H 2.164093 3.059011 2.385179 2.933361 3.611964 14 C 2.592665 3.013894 3.517078 2.896414 3.934955 15 H 3.322755 3.961590 4.103271 3.408869 4.330141 16 H 3.340039 3.489099 4.245138 3.861217 4.927435 6 7 8 9 10 6 C 0.000000 7 H 1.084037 0.000000 8 C 1.500716 2.214233 0.000000 9 H 2.134289 2.821024 1.110864 0.000000 10 H 2.161897 2.406619 1.105817 1.770489 0.000000 11 C 2.896326 3.934842 2.592696 3.014174 3.517033 12 H 3.861330 4.927525 3.340341 3.489800 4.245375 13 H 3.408395 4.329569 3.322500 3.961643 4.102871 14 C 2.515423 3.403446 1.540261 2.179012 2.177712 15 H 2.933720 3.612357 2.164103 3.058935 2.385017 16 H 3.442436 4.300419 2.168764 2.396291 2.589687 11 12 13 14 15 11 C 0.000000 12 H 1.105582 0.000000 13 H 1.107542 1.766863 0.000000 14 C 1.541040 2.178465 2.167308 0.000000 15 H 2.167299 2.875782 2.252087 1.107540 0.000000 16 H 2.178464 2.286373 2.876056 1.105584 1.766860 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 1.411275 0.093682 0.324146 2 1 0 1.406860 0.105007 1.434941 3 1 0 2.474766 0.126757 0.022941 4 6 0 0.669496 1.300087 -0.172344 5 1 0 1.266366 2.136684 -0.517284 6 6 0 -0.668425 1.300611 -0.172419 7 1 0 -1.264595 2.137681 -0.517429 8 6 0 -1.411232 0.094828 0.324044 9 1 0 -1.407014 0.106293 1.434840 10 1 0 -2.474642 0.128721 0.022644 11 6 0 0.770045 -1.213244 -0.179001 12 1 0 1.142506 -2.055647 0.432507 13 1 0 1.125366 -1.405377 -1.210253 14 6 0 -0.770996 -1.212712 -0.178789 15 1 0 -1.126721 -1.405007 -1.209870 16 1 0 -1.143867 -2.054626 0.433145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128110 4.6016611 2.5870947 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 146.5043357052 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Prod Cyclohexene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000008 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) = -0.177220088744E-02 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 0.000043864 0.000105307 -0.000047416 2 1 0.000035571 -0.000047855 0.000007235 3 1 -0.000004825 0.000015053 -0.000086403 4 6 -0.000186965 0.000175522 -0.000031870 5 1 0.000098800 -0.000024802 0.000101046 6 6 -0.000186583 -0.000175877 -0.000031716 7 1 0.000098747 0.000025025 0.000101073 8 6 0.000044095 -0.000105336 -0.000047495 9 1 0.000035532 0.000047991 0.000007238 10 1 -0.000004752 -0.000014977 -0.000086423 11 6 0.000046023 0.000075824 0.000031800 12 1 -0.000013164 0.000024336 0.000039704 13 1 -0.000019661 0.000005605 -0.000014172 14 6 0.000046189 -0.000075785 0.000031921 15 1 -0.000019775 -0.000005618 -0.000014242 16 1 -0.000013097 -0.000024414 0.000039721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186965 RMS 0.000072404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201266 RMS 0.000042805 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.80D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.0454D-01 1.3278D-01 Trust test= 1.43D+00 RLast= 4.43D-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 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27263 0.28575 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34014 0.35495 Eigenvalues --- 0.36079 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.99928215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81813 -0.81813 Iteration 1 RMS(Cart)= 0.00792824 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00003851 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09922 0.00001 -0.00059 0.00034 -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 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R10 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R11 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 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 2.09293 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A2 1.89722 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A3 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A4 1.94036 -0.00002 -0.00048 -0.00093 -0.00140 1.93896 A5 1.91429 -0.00001 -0.00026 -0.00064 -0.00088 1.91342 A6 1.94793 0.00005 0.00179 0.00102 0.00278 1.95071 A7 2.04150 0.00000 -0.00096 -0.00029 -0.00124 2.04026 A8 2.08819 0.00001 0.00177 0.00073 0.00246 2.09065 A9 2.15350 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A10 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A11 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00124 2.04025 A13 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A14 1.94034 -0.00002 -0.00048 -0.00093 -0.00140 1.93894 A15 1.94801 0.00005 0.00179 0.00102 0.00278 1.95079 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A18 1.91428 -0.00001 -0.00026 -0.00063 -0.00088 1.91340 A19 1.90244 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A20 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A21 1.99981 -0.00002 0.00161 0.00062 0.00220 2.00202 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.89759 -0.00002 -0.00046 -0.00023 -0.00067 1.89692 A25 1.99984 -0.00002 0.00161 0.00063 0.00220 2.00205 A26 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89429 A27 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A28 1.89758 -0.00002 -0.00046 -0.00023 -0.00068 1.89690 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 1.77003 -0.00007 -0.00561 -0.01030 -0.01590 1.75413 D2 -1.37206 -0.00004 -0.00738 -0.00439 -0.01176 -1.38383 D3 -0.26025 -0.00006 -0.00473 -0.00990 -0.01463 -0.27488 D4 2.88084 -0.00002 -0.00650 -0.00399 -0.01050 2.87034 D5 -2.40374 -0.00007 -0.00533 -0.00914 -0.01448 -2.41822 D6 0.73736 -0.00004 -0.00710 -0.00324 -0.01034 0.72701 D7 -0.74930 0.00002 0.00672 0.00451 0.01122 -0.73808 D8 -2.75563 0.00000 0.00751 0.00426 0.01176 -2.74387 D9 1.40332 0.00003 0.00718 0.00391 0.01109 1.41440 D10 1.27419 0.00003 0.00588 0.00462 0.01050 1.28470 D11 -0.73213 0.00001 0.00667 0.00437 0.01104 -0.72109 D12 -2.85637 0.00004 0.00634 0.00402 0.01036 -2.84600 D13 -2.85069 0.00004 0.00632 0.00369 0.01001 -2.84068 D14 1.42617 0.00002 0.00711 0.00344 0.01055 1.43672 D15 -0.69807 0.00005 0.00678 0.00309 0.00987 -0.68819 D16 -3.14105 -0.00004 0.00189 -0.00631 -0.00441 3.13772 D17 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14111 0.00004 -0.00189 0.00631 0.00442 -3.13766 D20 1.37217 0.00004 0.00738 0.00440 0.01177 1.38394 D21 -2.88077 0.00002 0.00650 0.00400 0.01050 -2.87027 D22 -0.73726 0.00004 0.00710 0.00324 0.01035 -0.72691 D23 -1.76988 0.00007 0.00561 0.01030 0.01591 -1.75397 D24 0.26036 0.00006 0.00473 0.00991 0.01464 0.27500 D25 2.40388 0.00007 0.00533 0.00915 0.01449 2.41836 D26 0.69753 -0.00005 -0.00678 -0.00311 -0.00990 0.68763 D27 -1.42673 -0.00002 -0.00712 -0.00346 -0.01057 -1.43730 D28 2.85015 -0.00004 -0.00632 -0.00370 -0.01003 2.84012 D29 -1.40386 -0.00003 -0.00718 -0.00392 -0.01111 -1.41497 D30 2.75507 0.00000 -0.00752 -0.00427 -0.01178 2.74329 D31 0.74876 -0.00002 -0.00672 -0.00452 -0.01125 0.73752 D32 2.85585 -0.00004 -0.00634 -0.00404 -0.01039 2.84547 D33 0.73160 -0.00001 -0.00668 -0.00439 -0.01106 0.72054 D34 -1.27471 -0.00003 -0.00588 -0.00464 -0.01052 -1.28523 D35 0.00037 0.00000 0.00000 0.00001 0.00001 0.00039 D36 2.12278 0.00000 0.00046 0.00065 0.00111 2.12389 D37 -2.14570 0.00000 -0.00029 0.00031 0.00002 -2.14567 D38 2.14645 0.00000 0.00030 -0.00029 0.00000 2.14645 D39 -2.01433 0.00000 0.00076 0.00034 0.00109 -2.01323 D40 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D41 -2.12202 0.00000 -0.00046 -0.00062 -0.00108 -2.12309 D42 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D43 2.01510 0.00000 -0.00075 -0.00032 -0.00107 2.01404 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029424 0.001800 NO RMS Displacement 0.007924 0.001200 NO Predicted change in Energy=-6.992448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090784 -1.414002 0.318358 2 1 0 0.176777 -1.420828 1.425728 3 1 0 0.104532 -2.474269 0.004967 4 6 0 1.261718 -0.667779 -0.249866 5 1 0 2.078883 -1.262564 -0.642013 6 6 0 1.260602 0.669832 -0.249921 7 1 0 2.076778 1.265941 -0.642121 8 6 0 0.088470 1.414173 0.318296 9 1 0 0.174599 1.421323 1.425656 10 1 0 0.100425 2.474415 0.004739 11 6 0 -1.248209 -0.771376 -0.089043 12 1 0 -2.044295 -1.143924 0.581674 13 1 0 -1.514712 -1.126263 -1.103766 14 6 0 -1.249547 0.769307 -0.088792 15 1 0 -1.517083 1.124047 -1.103294 16 1 0 -2.046015 1.140251 0.582361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110725 0.000000 3 H 1.105699 1.770175 0.000000 4 C 1.500270 2.133493 2.160422 0.000000 5 H 2.213093 2.814002 2.405177 1.084116 0.000000 6 C 2.456375 2.890214 3.359589 1.337612 2.134823 7 H 3.471136 3.886480 4.277575 2.134821 2.528505 8 C 2.828176 3.044903 3.901079 2.456389 3.471147 9 H 3.045028 2.842152 4.147156 2.890250 3.886489 10 H 3.901056 4.147042 4.948686 3.359585 4.277569 11 C 1.540079 2.178738 2.176830 2.517206 3.408310 12 H 2.168142 2.392125 2.592270 3.442077 4.302567 13 H 2.163989 3.057162 2.380831 2.940734 3.625702 14 C 2.594050 3.020739 3.516121 2.897863 3.938654 15 H 3.323856 3.967556 4.099482 3.414779 4.340468 16 H 3.340631 3.494452 4.245349 3.860398 4.928224 6 7 8 9 10 6 C 0.000000 7 H 1.084117 0.000000 8 C 1.500270 2.213085 0.000000 9 H 2.133471 2.813917 1.110728 0.000000 10 H 2.160413 2.405163 1.105701 1.770173 0.000000 11 C 2.897774 3.938539 2.594082 3.021030 3.516074 12 H 3.860519 4.928323 3.340945 3.495181 4.245593 13 H 3.414290 4.339880 3.323593 3.967612 4.099065 14 C 2.517281 3.408409 1.540085 2.178731 2.176825 15 H 2.941104 3.626107 2.163999 3.057082 2.380665 16 H 3.442050 4.302625 2.168131 2.391919 2.592460 11 12 13 14 15 11 C 0.000000 12 H 1.105625 0.000000 13 H 1.107534 1.766770 0.000000 14 C 1.540684 2.177522 2.166488 0.000000 15 H 2.166478 2.874154 2.250312 1.107533 0.000000 16 H 2.177521 2.284175 2.874438 1.105626 1.766767 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 1.414108 0.093943 0.319079 2 1 0 1.420993 0.106364 1.429713 3 1 0 2.474405 0.127140 0.007247 4 6 0 0.669330 1.300858 -0.170281 5 1 0 1.265121 2.141489 -0.507444 6 6 0 -0.668281 1.301370 -0.170358 7 1 0 -1.263384 2.142461 -0.507593 8 6 0 -1.414067 0.095067 0.318973 9 1 0 -1.421158 0.107642 1.429607 10 1 0 -2.474281 0.129058 0.006938 11 6 0 0.769877 -1.214333 -0.176123 12 1 0 1.141431 -2.053562 0.440357 13 1 0 1.124483 -1.413445 -1.206288 14 6 0 -0.770807 -1.213817 -0.175902 15 1 0 -1.125828 -1.413114 -1.205888 16 1 0 -1.142744 -2.052555 0.441017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100493 4.6013692 2.5814667 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 146.4776155511 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Prod Cyclohexene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 -0.000005 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) = -0.177977789735E-02 A.U. after 9 cycles NFock= 8 Conv=0.95D-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 -0.000089908 0.000154855 -0.000017913 2 1 0.000050230 -0.000002602 0.000103425 3 1 -0.000029157 -0.000153877 -0.000080764 4 6 -0.000029066 0.000033071 0.000037200 5 1 0.000093675 -0.000069361 -0.000041340 6 6 -0.000029109 -0.000033040 0.000037460 7 1 0.000093558 0.000069470 -0.000041313 8 6 -0.000089666 -0.000154926 -0.000018099 9 1 0.000050252 0.000002735 0.000103334 10 1 -0.000029412 0.000153622 -0.000080814 11 6 0.000054484 -0.000017488 0.000005485 12 1 -0.000053839 -0.000024854 0.000041431 13 1 0.000003732 -0.000033297 -0.000047685 14 6 0.000054430 0.000017615 0.000005586 15 1 0.000003553 0.000033342 -0.000047539 16 1 -0.000053756 0.000024734 0.000041546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154926 RMS 0.000066823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170083 RMS 0.000042104 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= -7.58D-06 DEPred=-6.99D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9537D-01 Trust test= 1.08D+00 RLast= 6.51D-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 0.27303 0.28576 0.30489 Eigenvalues --- 0.32023 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37231 0.56194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97689404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06426 -0.00534 -0.05892 Iteration 1 RMS(Cart)= 0.00132813 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 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 2.09925 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 -0.00009 2.91023 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00006 -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 -0.00008 0.00021 0.00013 2.83523 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 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 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A3 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A4 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.91342 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A6 1.95071 0.00002 0.00031 0.00020 0.00051 1.95121 A7 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A8 2.09065 -0.00002 0.00029 0.00008 0.00036 2.09101 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A11 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A13 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A14 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A15 1.95079 0.00002 0.00031 0.00021 0.00051 1.95130 A16 1.85013 0.00001 -0.00004 0.00014 0.00011 1.85023 A17 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A18 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A19 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00029 1.89399 A21 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 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 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A25 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A26 1.89429 -0.00002 -0.00001 -0.00028 -0.00029 1.89400 A27 1.90172 0.00001 -0.00008 0.00006 -0.00003 1.90170 A28 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 1.75413 -0.00002 -0.00143 -0.00089 -0.00232 1.75181 D2 -1.38383 -0.00003 -0.00129 -0.00107 -0.00235 -1.38618 D3 -0.27488 -0.00002 -0.00128 -0.00090 -0.00218 -0.27707 D4 2.87034 -0.00003 -0.00114 -0.00107 -0.00222 2.86813 D5 -2.41822 0.00001 -0.00131 -0.00038 -0.00170 -2.41991 D6 0.72701 0.00000 -0.00118 -0.00055 -0.00173 0.72528 D7 -0.73808 -0.00001 0.00121 0.00046 0.00167 -0.73641 D8 -2.74387 0.00000 0.00130 0.00058 0.00188 -2.74199 D9 1.41440 -0.00001 0.00123 0.00065 0.00188 1.41628 D10 1.28470 0.00000 0.00110 0.00060 0.00170 1.28640 D11 -0.72109 0.00001 0.00119 0.00072 0.00191 -0.71917 D12 -2.84600 0.00000 0.00112 0.00079 0.00191 -2.84409 D13 -2.84068 0.00000 0.00110 0.00031 0.00141 -2.83926 D14 1.43672 0.00000 0.00119 0.00043 0.00162 1.43835 D15 -0.68819 0.00000 0.00112 0.00050 0.00162 -0.68657 D16 3.13772 0.00001 -0.00015 0.00018 0.00004 3.13775 D17 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13766 -0.00001 0.00015 -0.00018 -0.00004 -3.13770 D20 1.38394 0.00003 0.00129 0.00107 0.00236 1.38630 D21 -2.87027 0.00003 0.00114 0.00108 0.00222 -2.86805 D22 -0.72691 0.00000 0.00118 0.00056 0.00173 -0.72517 D23 -1.75397 0.00002 0.00143 0.00090 0.00232 -1.75165 D24 0.27500 0.00002 0.00128 0.00091 0.00219 0.27719 D25 2.41836 -0.00001 0.00132 0.00039 0.00170 2.42007 D26 0.68763 0.00000 -0.00112 -0.00052 -0.00164 0.68599 D27 -1.43730 0.00000 -0.00119 -0.00045 -0.00164 -1.43894 D28 2.84012 0.00000 -0.00110 -0.00033 -0.00143 2.83868 D29 -1.41497 0.00001 -0.00123 -0.00067 -0.00190 -1.41687 D30 2.74329 0.00000 -0.00130 -0.00060 -0.00190 2.74139 D31 0.73752 0.00001 -0.00121 -0.00048 -0.00169 0.73583 D32 2.84547 0.00000 -0.00112 -0.00081 -0.00193 2.84354 D33 0.72054 -0.00001 -0.00119 -0.00074 -0.00193 0.71861 D34 -1.28523 0.00000 -0.00110 -0.00062 -0.00172 -1.28695 D35 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D36 2.12389 -0.00001 0.00010 -0.00023 -0.00013 2.12376 D37 -2.14567 0.00000 -0.00002 -0.00018 -0.00020 -2.14587 D38 2.14645 0.00000 0.00002 0.00020 0.00023 2.14668 D39 -2.01323 -0.00001 0.00012 -0.00004 0.00009 -2.01315 D40 0.00039 0.00000 0.00000 0.00001 0.00001 0.00041 D41 -2.12309 0.00001 -0.00010 0.00026 0.00015 -2.12294 D42 0.00041 0.00000 0.00000 0.00001 0.00001 0.00042 D43 2.01404 0.00001 -0.00012 0.00006 -0.00006 2.01398 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005375 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-4.296461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090654 -1.414527 0.317710 2 1 0 0.176974 -1.423458 1.425192 3 1 0 0.104040 -2.474422 0.002133 4 6 0 1.262028 -0.667802 -0.249132 5 1 0 2.079843 -1.262546 -0.640518 6 6 0 1.260912 0.669853 -0.249189 7 1 0 2.077738 1.265920 -0.640631 8 6 0 0.088340 1.414700 0.317644 9 1 0 0.174799 1.423962 1.425116 10 1 0 0.099933 2.474566 0.001894 11 6 0 -1.248367 -0.771414 -0.088635 12 1 0 -2.044201 -1.143983 0.582568 13 1 0 -1.515486 -1.126298 -1.103288 14 6 0 -1.249707 0.769345 -0.088377 15 1 0 -1.517875 1.124089 -1.102801 16 1 0 -2.045916 1.140301 0.583278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110877 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133476 2.160543 0.000000 5 H 2.213181 2.813177 2.405295 1.084308 0.000000 6 C 2.456729 2.891441 3.359760 1.337656 2.134936 7 H 3.471559 3.887581 4.277709 2.134933 2.528467 8 C 2.829228 3.047894 3.901931 2.456744 3.471570 9 H 3.048024 2.847421 4.150577 2.891479 3.887591 10 H 3.901906 4.150459 4.948990 3.359755 4.277703 11 C 1.540029 2.179090 2.176575 2.517654 3.409218 12 H 2.168168 2.392017 2.592665 3.442329 4.303224 13 H 2.163793 3.057113 2.379551 2.941834 3.627549 14 C 2.594373 3.022366 3.516084 2.898284 3.939460 15 H 3.324123 3.969038 4.098874 3.415770 4.342039 16 H 3.341049 3.496129 4.245735 3.860652 4.928817 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213172 0.000000 9 H 2.133453 2.813088 1.110880 0.000000 10 H 2.160533 2.405281 1.105960 1.770574 0.000000 11 C 2.898191 3.939341 2.594406 3.022668 3.516034 12 H 3.860777 4.928918 3.341373 3.496883 4.245985 13 H 3.415264 4.341431 3.323849 3.969095 4.098442 14 C 2.517731 3.409320 1.540035 2.179083 2.176570 15 H 2.942217 3.627968 2.163803 3.057030 2.379378 16 H 3.442301 4.303284 2.168157 2.391804 2.592862 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540760 2.177662 2.166597 0.000000 15 H 2.166587 2.874307 2.250388 1.107616 0.000000 16 H 2.177661 2.284285 2.874601 1.105747 1.766905 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 1.414635 0.093886 0.318303 2 1 0 1.423625 0.106786 1.429069 3 1 0 2.474559 0.126806 0.004261 4 6 0 0.669371 1.301087 -0.169827 5 1 0 1.265133 2.142259 -0.506310 6 6 0 -0.668285 1.301618 -0.169906 7 1 0 -1.263334 2.143266 -0.506465 8 6 0 -1.414593 0.095050 0.318193 9 1 0 -1.423796 0.108111 1.428958 10 1 0 -2.474430 0.128792 0.003941 11 6 0 0.769898 -1.214552 -0.175656 12 1 0 1.141463 -2.053477 0.441449 13 1 0 1.124497 -1.414439 -1.205763 14 6 0 -0.770861 -1.214017 -0.175428 15 1 0 -1.125891 -1.414095 -1.205348 16 1 0 -1.142822 -2.052433 0.442132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088522 4.6008550 2.5802367 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 146.4656715086 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Prod Cyclohexene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000007 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) = -0.178023345066E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-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 -0.000017617 0.000095330 -0.000000480 2 1 0.000019088 0.000004992 0.000014294 3 1 -0.000002408 -0.000051403 -0.000024198 4 6 -0.000050519 0.000060846 0.000013070 5 1 0.000024766 -0.000017023 -0.000001880 6 6 -0.000050505 -0.000060865 0.000013330 7 1 0.000024761 0.000017072 -0.000001867 8 6 -0.000017372 -0.000095399 -0.000000725 9 1 0.000019126 -0.000004925 0.000014316 10 1 -0.000002474 0.000051332 -0.000024287 11 6 0.000037909 0.000025081 0.000007980 12 1 -0.000009027 0.000004291 0.000006882 13 1 -0.000002284 -0.000003568 -0.000015806 14 6 0.000037935 -0.000025017 0.000008068 15 1 -0.000002452 0.000003580 -0.000015713 16 1 -0.000008926 -0.000004325 0.000007017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095399 RMS 0.000031030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067896 RMS 0.000016211 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= -4.56D-07 DEPred=-4.30D-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 --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27432 0.28298 0.30493 Eigenvalues --- 0.31275 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34542 0.35495 Eigenvalues --- 0.35971 0.58177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34836732D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14536 -0.08940 -0.14294 0.08698 Iteration 1 RMS(Cart)= 0.00016748 RMS(Int)= 0.00000111 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 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91023 -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 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 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 2.09315 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 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A3 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A6 1.95121 0.00001 0.00004 0.00004 0.00008 1.95129 A7 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A8 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A10 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A11 2.09103 0.00000 0.00000 0.00000 0.00000 2.09104 A12 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A13 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A14 1.93875 0.00000 -0.00006 0.00000 -0.00005 1.93870 A15 1.95130 0.00001 0.00004 0.00004 0.00008 1.95138 A16 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.91129 0.00001 0.00011 0.00008 0.00018 1.91147 A18 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A19 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A20 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A21 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 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 0.00001 0.00001 0.00000 0.00001 1.89690 A25 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00243 A26 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A28 1.89688 0.00001 0.00001 0.00000 0.00000 1.89688 A29 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 1.75181 -0.00001 -0.00063 0.00011 -0.00052 1.75129 D2 -1.38618 0.00000 -0.00022 -0.00008 -0.00030 -1.38648 D3 -0.27707 0.00000 -0.00063 0.00014 -0.00049 -0.27756 D4 2.86813 0.00000 -0.00022 -0.00004 -0.00026 2.86786 D5 -2.41991 0.00000 -0.00049 0.00014 -0.00035 -2.42026 D6 0.72528 0.00001 -0.00008 -0.00005 -0.00013 0.72515 D7 -0.73641 0.00000 0.00016 -0.00004 0.00012 -0.73630 D8 -2.74199 -0.00001 0.00013 -0.00006 0.00007 -2.74192 D9 1.41628 -0.00001 0.00013 -0.00006 0.00007 1.41635 D10 1.28640 0.00001 0.00021 0.00004 0.00025 1.28665 D11 -0.71917 0.00000 0.00019 0.00001 0.00020 -0.71897 D12 -2.84409 0.00000 0.00018 0.00002 0.00020 -2.84389 D13 -2.83926 0.00000 0.00009 0.00005 0.00015 -2.83912 D14 1.43835 0.00000 0.00007 0.00003 0.00010 1.43845 D15 -0.68657 -0.00001 0.00007 0.00004 0.00010 -0.68647 D16 3.13775 -0.00001 -0.00044 0.00020 -0.00024 3.13751 D17 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13770 0.00001 0.00044 -0.00020 0.00024 -3.13745 D20 1.38630 0.00000 0.00022 0.00008 0.00030 1.38660 D21 -2.86805 0.00000 0.00022 0.00005 0.00026 -2.86778 D22 -0.72517 -0.00001 0.00008 0.00005 0.00013 -0.72504 D23 -1.75165 0.00001 0.00063 -0.00010 0.00053 -1.75112 D24 0.27719 0.00000 0.00063 -0.00014 0.00049 0.27768 D25 2.42007 0.00000 0.00049 -0.00013 0.00036 2.42042 D26 0.68599 0.00001 -0.00007 -0.00006 -0.00013 0.68586 D27 -1.43894 0.00000 -0.00007 -0.00005 -0.00013 -1.43907 D28 2.83868 0.00000 -0.00010 -0.00007 -0.00017 2.83851 D29 -1.41687 0.00001 -0.00013 0.00004 -0.00009 -1.41696 D30 2.74139 0.00001 -0.00014 0.00004 -0.00009 2.74130 D31 0.73583 0.00000 -0.00016 0.00002 -0.00014 0.73569 D32 2.84354 0.00000 -0.00019 -0.00003 -0.00022 2.84331 D33 0.71861 0.00000 -0.00019 -0.00003 -0.00022 0.71838 D34 -1.28695 -0.00001 -0.00021 -0.00005 -0.00027 -1.28722 D35 0.00040 0.00000 0.00000 0.00001 0.00002 0.00042 D36 2.12376 0.00000 -0.00001 0.00001 0.00000 2.12377 D37 -2.14587 0.00000 0.00000 0.00000 0.00001 -2.14586 D38 2.14668 0.00000 0.00000 0.00002 0.00003 2.14670 D39 -2.01315 0.00000 -0.00001 0.00002 0.00001 -2.01313 D40 0.00041 0.00000 0.00000 0.00001 0.00002 0.00043 D41 -2.12294 0.00000 0.00001 0.00002 0.00003 -2.12291 D42 0.00042 0.00000 0.00000 0.00001 0.00002 0.00044 D43 2.01398 0.00000 0.00001 0.00001 0.00002 2.01400 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.700290D-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) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! 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) 106.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6623 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5098 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.083 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5992 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7963 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8872 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8062 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3062 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8075 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8864 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6603 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0822 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8013 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0106 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5087 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5983 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.9606 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7279 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6462 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6839 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7299 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.5182 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9592 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6831 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3714 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4223 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8748 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3315 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6507 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5555 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -42.1933 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -157.1042 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 81.147 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 73.7054 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -41.2055 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -162.9543 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -162.6779 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 82.4112 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3376 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7801 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0031 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0002 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7768 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 79.4289 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -164.3271 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5494 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.3621 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8818 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6595 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.3042 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -82.4453 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 162.6446 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -81.1804 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 157.0701 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 42.16 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 162.9226 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 41.1731 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -73.737 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0229 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 121.6826 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -122.9493 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 122.9956 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3447 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0234 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -121.6354 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0243 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090654 -1.414527 0.317710 2 1 0 0.176974 -1.423458 1.425192 3 1 0 0.104040 -2.474422 0.002133 4 6 0 1.262028 -0.667802 -0.249132 5 1 0 2.079843 -1.262546 -0.640518 6 6 0 1.260912 0.669853 -0.249189 7 1 0 2.077738 1.265920 -0.640631 8 6 0 0.088340 1.414700 0.317644 9 1 0 0.174799 1.423962 1.425116 10 1 0 0.099933 2.474566 0.001894 11 6 0 -1.248367 -0.771414 -0.088635 12 1 0 -2.044201 -1.143983 0.582568 13 1 0 -1.515486 -1.126298 -1.103288 14 6 0 -1.249707 0.769345 -0.088377 15 1 0 -1.517875 1.124089 -1.102801 16 1 0 -2.045916 1.140301 0.583278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110877 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133476 2.160543 0.000000 5 H 2.213181 2.813177 2.405295 1.084308 0.000000 6 C 2.456729 2.891441 3.359760 1.337656 2.134936 7 H 3.471559 3.887581 4.277709 2.134933 2.528467 8 C 2.829228 3.047894 3.901931 2.456744 3.471570 9 H 3.048024 2.847421 4.150577 2.891479 3.887591 10 H 3.901906 4.150459 4.948990 3.359755 4.277703 11 C 1.540029 2.179090 2.176575 2.517654 3.409218 12 H 2.168168 2.392017 2.592665 3.442329 4.303224 13 H 2.163793 3.057113 2.379551 2.941834 3.627549 14 C 2.594373 3.022366 3.516084 2.898284 3.939460 15 H 3.324123 3.969038 4.098874 3.415770 4.342039 16 H 3.341049 3.496129 4.245735 3.860652 4.928817 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213172 0.000000 9 H 2.133453 2.813088 1.110880 0.000000 10 H 2.160533 2.405281 1.105960 1.770574 0.000000 11 C 2.898191 3.939341 2.594406 3.022668 3.516034 12 H 3.860777 4.928918 3.341373 3.496883 4.245985 13 H 3.415264 4.341431 3.323849 3.969095 4.098442 14 C 2.517731 3.409320 1.540035 2.179083 2.176570 15 H 2.942217 3.627968 2.163803 3.057030 2.379378 16 H 3.442301 4.303284 2.168157 2.391804 2.592862 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540760 2.177662 2.166597 0.000000 15 H 2.166587 2.874307 2.250388 1.107616 0.000000 16 H 2.177661 2.284285 2.874601 1.105747 1.766905 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 1.414635 0.093886 0.318303 2 1 0 1.423625 0.106786 1.429069 3 1 0 2.474559 0.126806 0.004261 4 6 0 0.669371 1.301087 -0.169827 5 1 0 1.265133 2.142259 -0.506310 6 6 0 -0.668285 1.301618 -0.169906 7 1 0 -1.263334 2.143266 -0.506465 8 6 0 -1.414593 0.095050 0.318193 9 1 0 -1.423796 0.108111 1.428958 10 1 0 -2.474430 0.128792 0.003941 11 6 0 0.769898 -1.214552 -0.175656 12 1 0 1.141463 -2.053477 0.441449 13 1 0 1.124497 -1.414439 -1.205763 14 6 0 -0.770861 -1.214017 -0.175428 15 1 0 -1.125891 -1.414095 -1.205348 16 1 0 -1.142822 -2.052433 0.442132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088522 4.6008550 2.5802367 ********************************************************************** 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 -0.46429 0.01525 0.36648 0.07361 2 1PX -0.09267 -0.02194 -0.02411 0.11416 0.00748 3 1PY -0.00577 0.00878 0.18618 0.01408 0.27942 4 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01303 5 2 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 6 3 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 7 4 C 1S 0.35188 -0.19887 0.43320 -0.20257 0.28113 8 1PX -0.07198 -0.15569 -0.13513 0.20376 0.20603 9 1PY -0.09510 0.07848 0.05047 -0.16653 0.01363 10 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 11 5 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 12 6 C 1S 0.35188 0.19872 0.43328 -0.20260 -0.28109 13 1PX 0.07190 -0.15581 0.13510 -0.20389 0.20606 14 1PY -0.09515 -0.07836 0.05034 -0.16636 -0.01376 15 1PZ 0.02967 0.02936 0.00072 0.09572 -0.01261 16 7 H 1S 0.10934 0.10019 0.18336 -0.11821 -0.20146 17 8 C 1S 0.35646 0.46431 0.01542 0.36645 -0.07364 18 1PX 0.09267 -0.02196 0.02425 -0.11416 0.00727 19 1PY -0.00585 -0.00883 0.18617 0.01416 -0.27944 20 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01297 21 9 H 1S 0.14654 0.19402 0.00664 0.21340 -0.04099 22 10 H 1S 0.12784 0.22542 -0.00163 0.21367 -0.04002 23 11 C 1S 0.35636 -0.24369 -0.38384 -0.19729 -0.34951 24 1PX -0.04844 -0.14713 0.07131 0.14555 -0.18695 25 1PY 0.07676 -0.07740 0.06879 0.15978 0.06303 26 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00558 27 12 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 28 13 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 29 14 C 1S 0.35635 0.24383 -0.38377 -0.19726 0.34952 30 1PX 0.04850 -0.14705 -0.07130 -0.14543 -0.18700 31 1PY 0.07672 0.07750 0.06886 0.15989 -0.06292 32 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00550 33 15 H 1S 0.14209 0.11451 -0.17205 -0.12809 0.20122 34 16 H 1S 0.13565 0.11432 -0.18864 -0.10173 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 -0.21253 0.02348 -0.01954 -0.01643 -0.03687 2 1PX -0.12810 0.33694 0.01074 -0.03933 -0.25707 3 1PY 0.06626 0.00947 -0.06076 0.39729 0.00589 4 1PZ -0.22500 -0.06057 0.30962 0.14642 0.37339 5 2 H 1S -0.24231 -0.02469 0.20179 0.10227 0.25026 6 3 H 1S -0.13691 0.23889 -0.06268 -0.05726 -0.28490 7 4 C 1S 0.26386 0.02188 0.01156 0.01733 0.08311 8 1PX 0.17563 0.23111 -0.07560 0.28004 0.03414 9 1PY 0.11916 0.29512 0.19262 -0.08337 0.07504 10 1PZ -0.07912 -0.13937 0.07337 0.21883 0.04502 11 5 H 1S 0.27126 0.27284 0.06119 0.02872 0.09388 12 6 C 1S -0.26387 0.02204 0.01139 0.01726 -0.08312 13 1PX 0.17531 -0.23097 0.07586 -0.28010 0.03455 14 1PY -0.11925 0.29538 0.19245 -0.08323 -0.07497 15 1PZ 0.07900 -0.13945 0.07346 0.21878 -0.04505 16 7 H 1S -0.27113 0.27302 0.06098 0.02862 -0.09402 17 8 C 1S 0.21256 0.02333 -0.01938 -0.01639 0.03689 18 1PX -0.12841 -0.33683 -0.01089 0.03952 -0.25716 19 1PY -0.06609 0.00977 -0.06068 0.39727 -0.00602 20 1PZ 0.22470 -0.06076 0.30989 0.14614 -0.37333 21 9 H 1S 0.24215 -0.02484 0.20204 0.10213 -0.25017 22 10 H 1S 0.13711 0.23878 -0.06262 -0.05712 0.28499 23 11 C 1S 0.18456 -0.00177 0.00434 -0.00723 0.05837 24 1PX 0.07749 0.16885 -0.01285 -0.28537 0.00068 25 1PY -0.10949 -0.16957 -0.20877 -0.24016 -0.13720 26 1PZ -0.11203 -0.10103 0.38356 -0.16271 0.22342 27 12 H 1S 0.11726 0.08624 0.25485 -0.00683 0.20354 28 13 H 1S 0.18248 0.12085 -0.21734 0.07184 -0.10558 29 14 C 1S -0.18457 -0.00165 0.00418 -0.00727 -0.05840 30 1PX 0.07741 -0.16905 0.01288 0.28517 0.00057 31 1PY 0.10953 -0.16952 -0.20863 -0.24029 0.13719 32 1PZ 0.11159 -0.10110 0.38371 -0.16287 -0.22346 33 15 H 1S -0.18223 0.12104 -0.21747 0.07192 0.10557 34 16 H 1S -0.11738 0.08626 0.25479 -0.00700 -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 0.01327 -0.09727 0.00591 0.02359 -0.00277 2 1PX -0.13181 0.43202 -0.00090 -0.02614 -0.32959 3 1PY -0.06222 -0.00566 -0.17505 -0.34461 -0.03041 4 1PZ -0.11126 0.13581 0.31432 -0.17285 0.03537 5 2 H 1S -0.07742 0.05464 0.24647 -0.13167 0.02967 6 3 H 1S -0.06483 0.24175 -0.06884 0.02385 -0.27712 7 4 C 1S -0.02867 -0.03644 -0.06266 0.01256 0.01289 8 1PX 0.34781 0.00358 -0.09848 0.00084 0.26340 9 1PY 0.10827 0.27835 0.28672 0.15492 0.01540 10 1PZ -0.15626 -0.08457 0.05331 -0.12734 0.08841 11 5 H 1S 0.23087 0.17451 0.07915 0.14801 0.12174 12 6 C 1S -0.02873 0.03643 -0.06264 -0.01260 0.01288 13 1PX -0.34768 0.00340 0.09869 0.00127 -0.26340 14 1PY 0.10850 -0.27828 0.28677 -0.15489 0.01525 15 1PZ -0.15632 0.08456 0.05328 0.12719 0.08864 16 7 H 1S 0.23081 -0.17449 0.07927 -0.14825 0.12141 17 8 C 1S 0.01330 0.09729 0.00587 -0.02357 -0.00281 18 1PX 0.13158 0.43204 0.00071 -0.02651 0.32952 19 1PY -0.06230 0.00518 -0.17512 0.34463 -0.02998 20 1PZ -0.11143 -0.13574 0.31443 0.17277 0.03566 21 9 H 1S -0.07756 -0.05464 0.24651 0.13165 0.02983 22 10 H 1S -0.06463 -0.24173 -0.06889 -0.02333 -0.27714 23 11 C 1S 0.07633 -0.04093 0.02847 0.00112 -0.01845 24 1PX -0.29974 0.00469 -0.10520 0.02795 0.44151 25 1PY 0.24709 -0.27677 0.20717 0.24330 0.03273 26 1PZ 0.19564 0.04919 -0.25169 0.34974 -0.02777 27 12 H 1S -0.09557 0.16301 -0.24680 0.01660 0.08103 28 13 H 1S -0.20167 -0.01628 0.14504 -0.29561 0.12408 29 14 C 1S 0.07630 0.04096 0.02846 -0.00107 -0.01846 30 1PX 0.29997 0.00498 0.10525 0.02864 -0.44144 31 1PY 0.24692 0.27687 0.20702 -0.24337 0.03261 32 1PZ 0.19548 -0.04927 -0.25159 -0.34972 -0.02844 33 15 H 1S -0.20170 0.01622 0.14488 0.29543 0.12473 34 16 H 1S -0.09555 -0.16308 -0.24672 -0.01694 0.08091 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 -0.08403 2 1PX -0.01009 0.04315 0.01590 0.05889 0.19130 3 1PY -0.24044 -0.04445 0.01453 0.47981 0.04912 4 1PZ 0.20880 -0.18215 -0.00402 0.04527 0.08189 5 2 H 1S 0.16775 -0.18434 -0.11201 -0.00163 -0.01454 6 3 H 1S -0.07311 0.08337 0.03463 -0.01506 -0.15981 7 4 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 8 1PX -0.02379 -0.01119 0.00163 -0.07904 0.13536 9 1PY 0.25937 0.22783 0.25099 0.19631 -0.09415 10 1PZ -0.08386 0.59321 0.64115 -0.10659 -0.01804 11 5 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07464 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 13 1PX -0.02396 0.01130 0.00150 0.07921 0.13548 14 1PY -0.25936 0.22783 -0.25100 0.19626 0.09412 15 1PZ 0.08383 0.59320 -0.64115 -0.10657 0.01804 16 7 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08415 18 1PX -0.00993 -0.04318 0.01588 -0.05848 0.19142 19 1PY 0.24047 -0.04443 -0.01455 0.47985 -0.04938 20 1PZ -0.20880 -0.18217 0.00403 0.04519 -0.08199 21 9 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01464 22 10 H 1S 0.07315 0.08340 -0.03464 -0.01502 0.15981 23 11 C 1S 0.00983 0.05004 0.03815 0.11918 -0.14094 24 1PX 0.01358 0.00335 0.05055 0.10711 0.59159 25 1PY 0.24076 0.10045 0.07812 0.34712 0.08171 26 1PZ -0.27834 0.05949 0.03009 0.12202 0.02982 27 12 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 28 13 H 1S 0.19566 -0.04039 -0.00771 0.07910 -0.05660 29 14 C 1S -0.00986 0.05003 -0.03814 0.11924 0.14086 30 1PX 0.01339 -0.00325 0.05048 -0.10665 0.59158 31 1PY -0.24076 0.10044 -0.07816 0.34723 -0.08231 32 1PZ 0.27835 0.05949 -0.03007 0.12193 -0.03002 33 15 H 1S -0.19555 -0.04042 0.00772 0.07918 0.05658 34 16 H 1S 0.28521 -0.01134 0.01891 0.11492 0.07037 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 0.24777 -0.01602 -0.17355 0.05483 0.03040 2 1PX -0.31417 -0.02013 0.25488 -0.20014 0.20704 3 1PY 0.08688 0.48037 0.00024 0.04204 0.00581 4 1PZ -0.27832 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1PX -0.05681 0.06136 -0.24272 -0.00050 -0.10911 25 1PY -0.18625 0.31364 0.23916 -0.16209 0.06197 26 1PZ -0.13521 0.10179 0.15204 0.33688 -0.16198 27 12 H 1S 0.04915 0.06285 -0.02743 -0.31428 0.15319 28 13 H 1S -0.09944 0.00932 0.09248 0.34278 -0.14581 29 14 C 1S -0.09821 -0.15220 -0.24525 -0.02914 -0.03627 30 1PX 0.05642 0.06111 -0.24293 0.00049 -0.10908 31 1PY -0.18632 -0.31373 -0.23909 -0.16187 -0.06166 32 1PZ -0.13515 -0.10162 -0.15172 0.33718 0.16170 33 15 H 1S -0.09945 -0.00927 -0.09230 0.34294 0.14551 34 16 H 1S 0.04913 -0.06293 0.02730 -0.31445 -0.15285 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 -0.05938 -0.23097 -0.20928 -0.09454 0.27067 2 1PX -0.24838 -0.01784 -0.00735 0.01981 0.14899 3 1PY 0.01109 -0.05744 0.02100 0.02115 0.12613 4 1PZ 0.23847 0.01991 -0.26695 -0.20312 0.03092 5 2 H 1S -0.21081 0.13325 0.35479 0.24421 -0.18349 6 3 H 1S 0.34557 0.18180 0.05347 -0.00943 -0.27930 7 4 C 1S -0.13041 0.39309 -0.16237 0.20815 -0.24362 8 1PX -0.08665 -0.20465 -0.12571 -0.08650 -0.22250 9 1PY -0.09332 0.00939 -0.15054 0.15516 -0.10056 10 1PZ 0.01975 -0.00650 0.08277 -0.03320 0.03355 11 5 H 1S 0.22090 -0.20353 0.29654 -0.22570 0.35018 12 6 C 1S -0.13051 -0.39309 -0.16025 -0.20981 -0.24358 13 1PX 0.08648 -0.20466 0.12651 -0.08532 0.22242 14 1PY -0.09331 -0.00926 -0.14925 -0.15656 -0.10066 15 1PZ 0.01978 0.00650 0.08251 0.03398 0.03355 16 7 H 1S 0.22087 0.20357 0.29440 0.22868 0.35008 17 8 C 1S -0.05934 0.23090 -0.21029 0.09259 0.27066 18 1PX 0.24823 -0.01787 0.00720 0.01986 -0.14888 19 1PY 0.01093 0.05741 0.02112 -0.02083 0.12630 20 1PZ 0.23825 -0.02007 -0.26885 0.20067 0.03083 21 9 H 1S -0.21056 -0.13306 0.35716 -0.24094 -0.18344 22 10 H 1S 0.34534 -0.18187 0.05343 0.00996 -0.27929 23 11 C 1S -0.08496 0.01242 -0.12986 0.06809 0.09914 24 1PX -0.02646 0.01264 -0.06039 0.00873 0.04588 25 1PY 0.12493 0.17359 0.07218 -0.15186 -0.06951 26 1PZ -0.17993 -0.21387 0.14073 0.31341 -0.00804 27 12 H 1S 0.26099 0.21140 0.06269 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0.02502 -0.04292 -0.00279 1.11545 5 2 H 1S 0.50143 -0.02134 0.00077 0.84195 0.85915 6 3 H 1S 0.51152 0.79756 0.02504 -0.27143 0.01888 7 4 C 1S 0.22991 -0.24840 0.37793 -0.16561 0.00336 8 1PX 0.20308 -0.11674 0.31540 -0.13466 -0.00173 9 1PY -0.35832 0.32201 -0.41288 0.24944 0.01643 10 1PZ 0.13321 -0.12533 0.23324 0.05278 0.03729 11 5 H 1S -0.01888 0.01355 -0.02382 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00113 13 1PX -0.00741 0.01830 -0.02202 0.00480 0.00492 14 1PY 0.00462 0.01265 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05535 -0.10152 16 7 H 1S 0.04484 -0.04393 0.06672 -0.02622 0.00243 17 8 C 1S -0.02937 0.02117 0.00264 0.01226 0.00348 18 1PX -0.02117 0.01070 0.00006 0.01696 0.00802 19 1PY 0.00266 -0.00011 -0.05052 -0.00204 0.00100 20 1PZ 0.01226 -0.01696 -0.00201 -0.01505 0.00666 21 9 H 1S 0.00348 -0.00802 0.00101 0.00665 0.02292 22 10 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 23 11 C 1S 0.19918 -0.20427 -0.36119 -0.14447 0.00244 24 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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 1.00391 9 1PY 0.00000 0.00000 0.00000 1.02295 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 1.00386 14 1PY 0.00000 0.00000 0.00000 1.02300 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 1.11547 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.87131 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99634 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03167 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 0.99639 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 1.03161 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 0.98621 4 1PZ 1.11545 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00391 9 1PY 1.02295 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00386 14 1PY 1.02300 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 1.11547 21 9 H 1S 0.85915 22 10 H 1S 0.87131 23 11 C 1S 1.08719 24 1PX 0.99634 25 1PY 1.03167 26 1PZ 1.12818 27 12 H 1S 0.87780 28 13 H 1S 0.87182 29 14 C 1S 1.08719 30 1PX 0.99639 31 1PY 1.03161 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 0.859151 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 4.156161 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 4.156155 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 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 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 0.871822 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.871828 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140849 3 H 0.128690 4 C -0.156161 5 H 0.134428 6 C -0.156155 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.122203 13 H 0.128178 14 C -0.243393 15 H 0.128172 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021733 6 C -0.021728 8 C 0.014742 11 C 0.006990 14 C 0.006983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656715086D+02 E-N=-2.509985768232D+02 KE=-2.116451011897D+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 -0.624899 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451011897D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C6H10|BT1215|03-Mar-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,0.0906544648,-1.4145274209,0.317709 7109|H,0.1769741904,-1.4234584145,1.4251923875|H,0.1040395042,-2.47442 24952,0.0021333256|C,1.2620279053,-0.6678023034,-0.2491321823|H,2.0798 431249,-1.2625456355,-0.6405179553|C,1.2609122799,0.6698529508,-0.2491 894598|H,2.0777380299,1.2659203575,-0.6406311023|C,0.0883400547,1.4146 996473,0.3176438862|H,0.1747985288,1.4239621747,1.4251156209|H,0.09993 28583,2.4745658303,0.001894163|C,-1.2483673841,-0.7714144078,-0.088635 0714|H,-2.0442013684,-1.1439833708,0.5825680361|H,-1.5154863891,-1.126 2976437,-1.1032883496|C,-1.2497073907,0.7693447316,-0.0883768447|H,-1. 5178749047,1.1240889686,-1.1028010183|H,-2.045915504,1.1403010309,0.58 32778536||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.167e -009|RMSF=3.103e-005|Dipole=-0.1779358,-0.0001137,0.0979053|PG=C01 [X( C6H10)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 03 22:48:35 2018. 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Prod Cyclohexene Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0906544648,-1.4145274209,0.3177097109 H,0,0.1769741904,-1.4234584145,1.4251923875 H,0,0.1040395042,-2.4744224952,0.0021333256 C,0,1.2620279053,-0.6678023034,-0.2491321823 H,0,2.0798431249,-1.2625456355,-0.6405179553 C,0,1.2609122799,0.6698529508,-0.2491894598 H,0,2.0777380299,1.2659203575,-0.6406311023 C,0,0.0883400547,1.4146996473,0.3176438862 H,0,0.1747985288,1.4239621747,1.4251156209 H,0,0.0999328583,2.4745658303,0.001894163 C,0,-1.2483673841,-0.7714144078,-0.0886350714 H,0,-2.0442013684,-1.1439833708,0.5825680361 H,0,-1.5154863891,-1.1262976437,-1.1032883496 C,0,-1.2497073907,0.7693447316,-0.0883768447 H,0,-1.5178749047,1.1240889686,-1.1028010183 H,0,-2.045915504,1.1403010309,0.5832778536 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) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 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) 106.0112 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6623 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5098 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.083 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5992 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.7963 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8872 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8062 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3062 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3058 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8075 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8864 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6603 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0822 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.8013 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0106 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5087 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.5983 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.9606 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.5177 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7279 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9344 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6462 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6839 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.7299 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.5182 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 108.9592 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6831 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.646 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9341 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 100.3714 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -79.4223 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -15.8748 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.3315 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -138.6507 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 41.5555 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -42.1933 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -157.1042 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 81.147 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 73.7054 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -41.2055 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -162.9543 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -162.6779 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 82.4112 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -39.3376 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.7801 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0031 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7768 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 79.4289 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -164.3271 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -41.5494 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -100.3621 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 15.8818 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 138.6595 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 39.3042 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -82.4453 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 162.6446 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -81.1804 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 157.0701 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 42.16 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 162.9226 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 41.1731 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -73.737 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0229 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 121.6826 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -122.9493 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 122.9956 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3447 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0234 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -121.6354 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0243 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3925 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 0.090654 -1.414527 0.317710 2 1 0 0.176974 -1.423458 1.425192 3 1 0 0.104040 -2.474422 0.002133 4 6 0 1.262028 -0.667802 -0.249132 5 1 0 2.079843 -1.262546 -0.640518 6 6 0 1.260912 0.669853 -0.249189 7 1 0 2.077738 1.265920 -0.640631 8 6 0 0.088340 1.414700 0.317644 9 1 0 0.174799 1.423962 1.425116 10 1 0 0.099933 2.474566 0.001894 11 6 0 -1.248367 -0.771414 -0.088635 12 1 0 -2.044201 -1.143983 0.582568 13 1 0 -1.515486 -1.126298 -1.103288 14 6 0 -1.249707 0.769345 -0.088377 15 1 0 -1.517875 1.124089 -1.102801 16 1 0 -2.045916 1.140301 0.583278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110877 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133476 2.160543 0.000000 5 H 2.213181 2.813177 2.405295 1.084308 0.000000 6 C 2.456729 2.891441 3.359760 1.337656 2.134936 7 H 3.471559 3.887581 4.277709 2.134933 2.528467 8 C 2.829228 3.047894 3.901931 2.456744 3.471570 9 H 3.048024 2.847421 4.150577 2.891479 3.887591 10 H 3.901906 4.150459 4.948990 3.359755 4.277703 11 C 1.540029 2.179090 2.176575 2.517654 3.409218 12 H 2.168168 2.392017 2.592665 3.442329 4.303224 13 H 2.163793 3.057113 2.379551 2.941834 3.627549 14 C 2.594373 3.022366 3.516084 2.898284 3.939460 15 H 3.324123 3.969038 4.098874 3.415770 4.342039 16 H 3.341049 3.496129 4.245735 3.860652 4.928817 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213172 0.000000 9 H 2.133453 2.813088 1.110880 0.000000 10 H 2.160533 2.405281 1.105960 1.770574 0.000000 11 C 2.898191 3.939341 2.594406 3.022668 3.516034 12 H 3.860777 4.928918 3.341373 3.496883 4.245985 13 H 3.415264 4.341431 3.323849 3.969095 4.098442 14 C 2.517731 3.409320 1.540035 2.179083 2.176570 15 H 2.942217 3.627968 2.163803 3.057030 2.379378 16 H 3.442301 4.303284 2.168157 2.391804 2.592862 11 12 13 14 15 11 C 0.000000 12 H 1.105745 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540760 2.177662 2.166597 0.000000 15 H 2.166587 2.874307 2.250388 1.107616 0.000000 16 H 2.177661 2.284285 2.874601 1.105747 1.766905 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 1.414635 0.093886 0.318303 2 1 0 1.423625 0.106786 1.429069 3 1 0 2.474559 0.126806 0.004261 4 6 0 0.669371 1.301087 -0.169827 5 1 0 1.265133 2.142259 -0.506310 6 6 0 -0.668285 1.301618 -0.169906 7 1 0 -1.263334 2.143266 -0.506465 8 6 0 -1.414593 0.095050 0.318193 9 1 0 -1.423796 0.108111 1.428958 10 1 0 -2.474430 0.128792 0.003941 11 6 0 0.769898 -1.214552 -0.175656 12 1 0 1.141463 -2.053477 0.441449 13 1 0 1.124497 -1.414439 -1.205763 14 6 0 -0.770861 -1.214017 -0.175428 15 1 0 -1.125891 -1.414095 -1.205348 16 1 0 -1.142822 -2.052433 0.442132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088522 4.6008550 2.5802367 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.673273144758 0.177418401478 0.601504605582 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 2.690261161482 0.201796066604 2.700548486061 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 4.676239447109 0.239628544454 0.008051433888 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 1.264927455891 2.458698090296 -0.320925683325 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 2.390754673626 4.048282949722 -0.956787602133 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 -1.262875312803 2.459700807253 -0.321075541615 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 -2.387354862316 4.050185866049 -0.957079608590 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 -2.673192515945 0.179617547337 0.601297606642 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.690584923094 0.204300354347 2.700339516488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.675995581307 0.243381135246 0.007448222596 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 1.454897267141 -2.295170639219 -0.331941835817 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 2.157052413978 -3.880508497873 0.834217035841 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 2.124991680744 -2.672902361058 -2.278562380588 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 -1.456716477712 -2.294159866177 -0.331510007493 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 -2.127625082824 -2.672253155401 -2.277777814043 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 -2.159620295379 -3.878536947889 0.835507846631 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 146.4656715086 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Orb Prod Cyclohexene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.178023344967E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-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 -0.46429 0.01525 0.36648 0.07361 2 1PX -0.09267 -0.02194 -0.02411 0.11416 0.00748 3 1PY -0.00577 0.00878 0.18618 0.01408 0.27942 4 1PZ -0.03728 0.02468 -0.00128 0.08374 0.01303 5 2 H 1S 0.14654 -0.19400 0.00656 0.21341 0.04099 6 3 H 1S 0.12784 -0.22541 -0.00171 0.21369 0.04000 7 4 C 1S 0.35188 -0.19887 0.43320 -0.20257 0.28113 8 1PX -0.07198 -0.15569 -0.13513 0.20376 0.20603 9 1PY -0.09510 0.07848 0.05047 -0.16653 0.01363 10 1PZ 0.02965 -0.02936 0.00070 0.09574 0.01263 11 5 H 1S 0.10934 -0.10025 0.18332 -0.11819 0.20149 12 6 C 1S 0.35188 0.19872 0.43328 -0.20260 -0.28109 13 1PX 0.07190 -0.15581 0.13510 -0.20389 0.20606 14 1PY -0.09515 -0.07836 0.05034 -0.16636 -0.01376 15 1PZ 0.02967 0.02936 0.00072 0.09572 -0.01261 16 7 H 1S 0.10934 0.10019 0.18336 -0.11821 -0.20146 17 8 C 1S 0.35646 0.46431 0.01542 0.36645 -0.07364 18 1PX 0.09267 -0.02196 0.02425 -0.11416 0.00727 19 1PY -0.00585 -0.00883 0.18617 0.01416 -0.27944 20 1PZ -0.03726 -0.02467 -0.00130 0.08372 -0.01297 21 9 H 1S 0.14654 0.19402 0.00664 0.21340 -0.04099 22 10 H 1S 0.12784 0.22542 -0.00163 0.21367 -0.04002 23 11 C 1S 0.35636 -0.24369 -0.38384 -0.19729 -0.34951 24 1PX -0.04844 -0.14713 0.07131 0.14555 -0.18695 25 1PY 0.07676 -0.07740 0.06879 0.15978 0.06303 26 1PZ 0.02015 -0.02738 0.00586 0.09191 0.00558 27 12 H 1S 0.13565 -0.11425 -0.18869 -0.10176 -0.22130 28 13 H 1S 0.14210 -0.11444 -0.17207 -0.12810 -0.20122 29 14 C 1S 0.35635 0.24383 -0.38377 -0.19726 0.34952 30 1PX 0.04850 -0.14705 -0.07130 -0.14543 -0.18700 31 1PY 0.07672 0.07750 0.06886 0.15989 -0.06292 32 1PZ 0.02012 0.02737 0.00589 0.09191 -0.00550 33 15 H 1S 0.14209 0.11451 -0.17205 -0.12809 0.20122 34 16 H 1S 0.13565 0.11432 -0.18864 -0.10173 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 -0.21253 0.02348 -0.01954 -0.01643 -0.03687 2 1PX -0.12810 0.33694 0.01074 -0.03933 -0.25707 3 1PY 0.06626 0.00947 -0.06076 0.39729 0.00589 4 1PZ -0.22500 -0.06057 0.30962 0.14642 0.37339 5 2 H 1S -0.24231 -0.02469 0.20179 0.10227 0.25026 6 3 H 1S -0.13691 0.23889 -0.06268 -0.05726 -0.28490 7 4 C 1S 0.26386 0.02188 0.01156 0.01733 0.08311 8 1PX 0.17563 0.23111 -0.07560 0.28004 0.03414 9 1PY 0.11916 0.29512 0.19262 -0.08337 0.07504 10 1PZ -0.07912 -0.13937 0.07337 0.21883 0.04502 11 5 H 1S 0.27126 0.27284 0.06119 0.02872 0.09388 12 6 C 1S -0.26387 0.02204 0.01139 0.01726 -0.08312 13 1PX 0.17531 -0.23097 0.07586 -0.28010 0.03455 14 1PY -0.11925 0.29538 0.19245 -0.08323 -0.07497 15 1PZ 0.07900 -0.13945 0.07346 0.21878 -0.04505 16 7 H 1S -0.27113 0.27302 0.06098 0.02862 -0.09402 17 8 C 1S 0.21256 0.02333 -0.01938 -0.01639 0.03689 18 1PX -0.12841 -0.33683 -0.01089 0.03952 -0.25716 19 1PY -0.06609 0.00977 -0.06068 0.39727 -0.00602 20 1PZ 0.22470 -0.06076 0.30989 0.14614 -0.37333 21 9 H 1S 0.24215 -0.02484 0.20204 0.10213 -0.25017 22 10 H 1S 0.13711 0.23878 -0.06262 -0.05712 0.28499 23 11 C 1S 0.18456 -0.00177 0.00434 -0.00723 0.05837 24 1PX 0.07749 0.16885 -0.01285 -0.28537 0.00068 25 1PY -0.10949 -0.16957 -0.20877 -0.24016 -0.13720 26 1PZ -0.11203 -0.10103 0.38356 -0.16271 0.22342 27 12 H 1S 0.11726 0.08624 0.25485 -0.00683 0.20354 28 13 H 1S 0.18248 0.12085 -0.21734 0.07184 -0.10558 29 14 C 1S -0.18457 -0.00165 0.00418 -0.00727 -0.05840 30 1PX 0.07741 -0.16905 0.01288 0.28517 0.00057 31 1PY 0.10953 -0.16952 -0.20863 -0.24029 0.13719 32 1PZ 0.11159 -0.10110 0.38371 -0.16287 -0.22346 33 15 H 1S -0.18223 0.12104 -0.21747 0.07192 0.10557 34 16 H 1S -0.11738 0.08626 0.25479 -0.00700 -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 0.01327 -0.09727 0.00591 0.02359 -0.00277 2 1PX -0.13181 0.43202 -0.00090 -0.02614 -0.32959 3 1PY -0.06222 -0.00566 -0.17505 -0.34461 -0.03041 4 1PZ -0.11126 0.13581 0.31432 -0.17285 0.03537 5 2 H 1S -0.07742 0.05464 0.24647 -0.13167 0.02967 6 3 H 1S -0.06483 0.24175 -0.06884 0.02385 -0.27712 7 4 C 1S -0.02867 -0.03644 -0.06266 0.01256 0.01289 8 1PX 0.34781 0.00358 -0.09848 0.00084 0.26340 9 1PY 0.10827 0.27835 0.28672 0.15492 0.01540 10 1PZ -0.15626 -0.08457 0.05331 -0.12734 0.08841 11 5 H 1S 0.23087 0.17451 0.07915 0.14801 0.12174 12 6 C 1S -0.02873 0.03643 -0.06264 -0.01260 0.01288 13 1PX -0.34768 0.00340 0.09869 0.00127 -0.26340 14 1PY 0.10850 -0.27828 0.28677 -0.15489 0.01525 15 1PZ -0.15632 0.08456 0.05328 0.12719 0.08864 16 7 H 1S 0.23081 -0.17449 0.07927 -0.14825 0.12141 17 8 C 1S 0.01330 0.09729 0.00587 -0.02357 -0.00281 18 1PX 0.13158 0.43204 0.00071 -0.02651 0.32952 19 1PY -0.06230 0.00518 -0.17512 0.34463 -0.02998 20 1PZ -0.11143 -0.13574 0.31443 0.17277 0.03566 21 9 H 1S -0.07756 -0.05464 0.24651 0.13165 0.02983 22 10 H 1S -0.06463 -0.24173 -0.06889 -0.02333 -0.27714 23 11 C 1S 0.07633 -0.04093 0.02847 0.00112 -0.01845 24 1PX -0.29974 0.00469 -0.10520 0.02795 0.44151 25 1PY 0.24709 -0.27677 0.20717 0.24330 0.03273 26 1PZ 0.19564 0.04919 -0.25169 0.34974 -0.02777 27 12 H 1S -0.09557 0.16301 -0.24680 0.01660 0.08103 28 13 H 1S -0.20167 -0.01628 0.14504 -0.29561 0.12408 29 14 C 1S 0.07630 0.04096 0.02846 -0.00107 -0.01846 30 1PX 0.29997 0.00498 0.10525 0.02864 -0.44144 31 1PY 0.24692 0.27687 0.20702 -0.24337 0.03261 32 1PZ 0.19548 -0.04927 -0.25159 -0.34972 -0.02844 33 15 H 1S -0.20170 0.01622 0.14488 0.29543 0.12473 34 16 H 1S -0.09555 -0.16308 -0.24672 -0.01694 0.08091 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 -0.08403 2 1PX -0.01009 0.04315 0.01590 0.05889 0.19130 3 1PY -0.24044 -0.04445 0.01453 0.47981 0.04912 4 1PZ 0.20880 -0.18215 -0.00402 0.04527 0.08189 5 2 H 1S 0.16775 -0.18434 -0.11201 -0.00163 -0.01454 6 3 H 1S -0.07311 0.08337 0.03463 -0.01506 -0.15981 7 4 C 1S -0.01651 0.00420 0.00475 -0.08014 0.05216 8 1PX -0.02379 -0.01119 0.00163 -0.07904 0.13536 9 1PY 0.25937 0.22783 0.25099 0.19631 -0.09415 10 1PZ -0.08386 0.59321 0.64115 -0.10659 -0.01804 11 5 H 1S 0.18529 -0.01127 -0.00541 -0.13016 -0.07464 12 6 C 1S 0.01651 0.00419 -0.00475 -0.08014 -0.05221 13 1PX -0.02396 0.01130 0.00150 0.07921 0.13548 14 1PY -0.25936 0.22783 -0.25100 0.19626 0.09412 15 1PZ 0.08383 0.59320 -0.64115 -0.10657 0.01804 16 7 H 1S -0.18531 -0.01127 0.00542 -0.13016 0.07465 17 8 C 1S 0.01459 -0.00831 0.01451 -0.06337 0.08415 18 1PX -0.00993 -0.04318 0.01588 -0.05848 0.19142 19 1PY 0.24047 -0.04443 -0.01455 0.47985 -0.04938 20 1PZ -0.20880 -0.18217 0.00403 0.04519 -0.08199 21 9 H 1S -0.16772 -0.18436 0.11202 -0.00162 0.01464 22 10 H 1S 0.07315 0.08340 -0.03464 -0.01502 0.15981 23 11 C 1S 0.00983 0.05004 0.03815 0.11918 -0.14094 24 1PX 0.01358 0.00335 0.05055 0.10711 0.59159 25 1PY 0.24076 0.10045 0.07812 0.34712 0.08171 26 1PZ -0.27834 0.05949 0.03009 0.12202 0.02982 27 12 H 1S -0.28517 -0.01138 -0.01892 0.11495 -0.07040 28 13 H 1S 0.19566 -0.04039 -0.00771 0.07910 -0.05660 29 14 C 1S -0.00986 0.05003 -0.03814 0.11924 0.14086 30 1PX 0.01339 -0.00325 0.05048 -0.10665 0.59158 31 1PY -0.24076 0.10044 -0.07816 0.34723 -0.08231 32 1PZ 0.27835 0.05949 -0.03007 0.12193 -0.03002 33 15 H 1S -0.19555 -0.04042 0.00772 0.07918 0.05658 34 16 H 1S 0.28521 -0.01134 0.01891 0.11492 0.07037 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 0.24777 -0.01602 -0.17355 0.05483 0.03040 2 1PX -0.31417 -0.02013 0.25488 -0.20014 0.20704 3 1PY 0.08688 0.48037 0.00024 0.04204 0.00581 4 1PZ -0.27832 -0.00221 0.22551 0.12346 -0.31963 5 2 H 1S 0.12122 0.01616 -0.11443 -0.18828 0.31382 6 3 H 1S 0.03529 0.02094 -0.04011 0.19852 -0.32304 7 4 C 1S -0.17021 -0.15860 0.07397 -0.05220 -0.11733 8 1PX -0.12867 -0.20198 0.29177 -0.03367 0.18295 9 1PY 0.31419 0.19920 -0.14514 0.05142 0.09985 10 1PZ -0.09557 -0.13982 -0.00372 -0.03643 0.03569 11 5 H 1S -0.08691 0.05463 -0.13786 0.00772 -0.06889 12 6 C 1S -0.17017 0.15861 -0.07400 -0.05217 0.11729 13 1PX 0.12883 -0.20216 0.29191 0.03368 0.18290 14 1PY 0.31401 -0.19906 0.14497 0.05133 -0.10007 15 1PZ -0.09557 0.13980 0.00372 -0.03649 -0.03564 16 7 H 1S -0.08695 -0.05461 0.13784 0.00769 0.06900 17 8 C 1S 0.24773 0.01601 0.17360 0.05477 -0.03047 18 1PX 0.31419 -0.02053 0.25500 0.20018 0.20701 19 1PY 0.08656 -0.48036 -0.00040 0.04197 -0.00596 20 1PZ -0.27823 0.00231 -0.22545 0.12378 0.31974 21 9 H 1S 0.12122 -0.01620 0.11437 -0.18854 -0.31384 22 10 H 1S 0.03521 -0.02093 0.04016 0.19869 0.32314 23 11 C 1S -0.09814 0.15222 0.24523 -0.02924 0.03626 24 1PX -0.05681 0.06136 -0.24272 -0.00050 -0.10911 25 1PY -0.18625 0.31364 0.23916 -0.16209 0.06197 26 1PZ -0.13521 0.10179 0.15204 0.33688 -0.16198 27 12 H 1S 0.04915 0.06285 -0.02743 -0.31428 0.15319 28 13 H 1S -0.09944 0.00932 0.09248 0.34278 -0.14581 29 14 C 1S -0.09821 -0.15220 -0.24525 -0.02914 -0.03627 30 1PX 0.05642 0.06111 -0.24293 0.00049 -0.10908 31 1PY -0.18632 -0.31373 -0.23909 -0.16187 -0.06166 32 1PZ -0.13515 -0.10162 -0.15172 0.33718 0.16170 33 15 H 1S -0.09945 -0.00927 -0.09230 0.34294 0.14551 34 16 H 1S 0.04913 -0.06293 0.02730 -0.31445 -0.15285 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 -0.05938 -0.23097 -0.20928 -0.09454 0.27067 2 1PX -0.24838 -0.01784 -0.00735 0.01981 0.14899 3 1PY 0.01109 -0.05744 0.02100 0.02115 0.12613 4 1PZ 0.23847 0.01991 -0.26695 -0.20312 0.03092 5 2 H 1S -0.21081 0.13325 0.35479 0.24421 -0.18349 6 3 H 1S 0.34557 0.18180 0.05347 -0.00943 -0.27930 7 4 C 1S -0.13041 0.39309 -0.16237 0.20815 -0.24362 8 1PX -0.08665 -0.20465 -0.12571 -0.08650 -0.22250 9 1PY -0.09332 0.00939 -0.15054 0.15516 -0.10056 10 1PZ 0.01975 -0.00650 0.08277 -0.03320 0.03355 11 5 H 1S 0.22090 -0.20353 0.29654 -0.22570 0.35018 12 6 C 1S -0.13051 -0.39309 -0.16025 -0.20981 -0.24358 13 1PX 0.08648 -0.20466 0.12651 -0.08532 0.22242 14 1PY -0.09331 -0.00926 -0.14925 -0.15656 -0.10066 15 1PZ 0.01978 0.00650 0.08251 0.03398 0.03355 16 7 H 1S 0.22087 0.20357 0.29440 0.22868 0.35008 17 8 C 1S -0.05934 0.23090 -0.21029 0.09259 0.27066 18 1PX 0.24823 -0.01787 0.00720 0.01986 -0.14888 19 1PY 0.01093 0.05741 0.02112 -0.02083 0.12630 20 1PZ 0.23825 -0.02007 -0.26885 0.20067 0.03083 21 9 H 1S -0.21056 -0.13306 0.35716 -0.24094 -0.18344 22 10 H 1S 0.34534 -0.18187 0.05343 0.00996 -0.27929 23 11 C 1S -0.08496 0.01242 -0.12986 0.06809 0.09914 24 1PX -0.02646 0.01264 -0.06039 0.00873 0.04588 25 1PY 0.12493 0.17359 0.07218 -0.15186 -0.06951 26 1PZ -0.17993 -0.21387 0.14073 0.31341 -0.00804 27 12 H 1S 0.26099 0.21140 0.06269 -0.31439 -0.10096 28 13 H 1S -0.08798 -0.18169 0.21375 0.19549 -0.07925 29 14 C 1S -0.08496 -0.01249 -0.12928 -0.06922 0.09928 30 1PX 0.02659 0.01263 0.06036 0.00927 -0.04595 31 1PY 0.12479 -0.17349 0.07088 0.15242 -0.06959 32 1PZ -0.17999 0.21395 0.14364 -0.31214 -0.00791 33 15 H 1S -0.08796 0.18176 0.21564 -0.19354 -0.07928 34 16 H 1S 0.26099 -0.21135 0.05981 0.31492 -0.10116 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S -0.05603 -0.21849 -0.07617 0.33558 2 1PX -0.25466 -0.09344 0.07605 0.11380 3 1PY 0.03710 0.10033 0.04182 0.02311 4 1PZ 0.04040 -0.02425 0.00443 0.12163 5 2 H 1S 0.00125 0.15656 0.05146 -0.29520 6 3 H 1S 0.24322 0.20003 -0.00378 -0.24025 7 4 C 1S -0.15729 -0.03334 -0.01344 0.18141 8 1PX 0.37838 -0.02126 -0.12918 -0.11784 9 1PY 0.23043 -0.04775 -0.17772 0.23119 10 1PZ -0.10213 0.00953 0.05942 -0.11382 11 5 H 1S -0.24740 0.06070 0.19737 -0.23398 12 6 C 1S 0.15732 -0.03319 0.01340 -0.18141 13 1PX 0.37817 0.02163 -0.12900 -0.11804 14 1PY -0.23067 -0.04799 0.17779 -0.23108 15 1PZ 0.10216 0.00964 -0.05943 0.11380 16 7 H 1S 0.24733 0.06097 -0.19731 0.23397 17 8 C 1S 0.05632 -0.21843 0.07615 -0.33553 18 1PX -0.25480 0.09325 0.07600 0.11379 19 1PY -0.03697 0.10026 -0.04183 -0.02321 20 1PZ -0.04036 -0.02434 -0.00439 -0.12157 21 9 H 1S -0.00151 0.15660 -0.05146 0.29513 22 10 H 1S -0.24347 0.19976 0.00379 0.24021 23 11 C 1S 0.10508 0.34447 0.38817 0.08182 24 1PX 0.07526 0.21052 0.03846 -0.04320 25 1PY -0.08586 -0.10843 -0.14612 -0.10583 26 1PZ -0.10471 -0.04389 -0.09336 -0.09961 27 12 H 1S -0.08571 -0.29993 -0.29658 -0.04667 28 13 H 1S -0.18606 -0.30683 -0.35082 -0.12048 29 14 C 1S -0.10535 0.34453 -0.38800 -0.08175 30 1PX 0.07552 -0.21056 0.03849 -0.04313 31 1PY 0.08590 -0.10834 0.14608 0.10586 32 1PZ 0.10471 -0.04367 0.09326 0.09957 33 15 H 1S 0.18630 -0.30675 0.35065 0.12042 34 16 H 1S 0.08592 -0.30004 0.29644 0.04661 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.04106 1.07143 3 1PY -0.00491 0.00383 0.98621 4 1PZ 0.02502 -0.04292 -0.00279 1.11545 5 2 H 1S 0.50143 -0.02134 0.00077 0.84195 0.85915 6 3 H 1S 0.51152 0.79756 0.02504 -0.27143 0.01888 7 4 C 1S 0.22991 -0.24840 0.37793 -0.16561 0.00336 8 1PX 0.20308 -0.11674 0.31540 -0.13466 -0.00173 9 1PY -0.35832 0.32201 -0.41288 0.24944 0.01643 10 1PZ 0.13321 -0.12533 0.23324 0.05278 0.03729 11 5 H 1S -0.01888 0.01355 -0.02382 0.01790 0.02895 12 6 C 1S -0.00181 0.01015 -0.00054 -0.00515 0.00113 13 1PX -0.00741 0.01830 -0.02202 0.00480 0.00492 14 1PY 0.00462 0.01265 0.00502 -0.02456 -0.03779 15 1PZ -0.01142 0.00677 -0.01795 -0.05535 -0.10152 16 7 H 1S 0.04484 -0.04393 0.06672 -0.02622 0.00243 17 8 C 1S -0.02937 0.02117 0.00264 0.01226 0.00348 18 1PX -0.02117 0.01070 0.00006 0.01696 0.00802 19 1PY 0.00266 -0.00011 -0.05052 -0.00204 0.00100 20 1PZ 0.01226 -0.01696 -0.00201 -0.01505 0.00666 21 9 H 1S 0.00348 -0.00802 0.00101 0.00665 0.02292 22 10 H 1S 0.01014 -0.00499 -0.00097 -0.00292 -0.00153 23 11 C 1S 0.19918 -0.20427 -0.36119 -0.14447 0.00244 24 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12 6 C 1S -0.01880 1.11047 13 1PX -0.02015 -0.04351 1.00386 14 1PY 0.00331 0.04579 -0.03270 1.02300 15 1PZ -0.00429 -0.01436 0.01149 -0.00459 1.01883 16 7 H 1S -0.01336 0.57468 -0.43698 0.61887 -0.24779 17 8 C 1S 0.04484 0.22992 -0.20339 -0.35816 0.13319 18 1PX 0.04399 0.24874 -0.11729 -0.32229 0.12551 19 1PY 0.06668 0.37771 -0.31565 -0.41233 0.23311 20 1PZ -0.02622 -0.16561 0.13486 0.24933 0.05279 21 9 H 1S 0.00243 0.00336 0.00174 0.01643 0.03730 22 10 H 1S -0.01149 -0.00724 -0.00195 0.00106 -0.01395 23 11 C 1S 0.02591 -0.02028 -0.00320 0.02852 0.02947 24 1PX 0.01897 0.01353 -0.01651 -0.00880 0.03442 25 1PY 0.04536 -0.01405 -0.01081 0.02868 0.06095 26 1PZ 0.01615 -0.00571 -0.00518 0.01158 0.02085 27 12 H 1S -0.00913 0.00628 0.00187 -0.00821 -0.01383 28 13 H 1S 0.00306 0.00354 -0.00110 -0.00624 -0.00641 29 14 C 1S 0.00834 0.00014 -0.00307 0.00373 0.00259 30 1PX 0.00372 -0.00204 0.00738 -0.00883 0.00271 31 1PY 0.00451 -0.00616 0.01056 0.00684 -0.02782 32 1PZ 0.00274 0.00737 -0.00777 -0.00026 -0.00140 33 15 H 1S 0.00265 0.00027 0.00008 0.00383 0.01053 34 16 H 1S 0.00729 0.03573 -0.02684 -0.04313 0.01994 16 17 18 19 20 16 7 H 1S 0.86557 17 8 C 1S -0.01888 1.08169 18 1PX -0.01357 -0.04107 1.07142 19 1PY -0.02380 -0.00487 -0.00389 0.98622 20 1PZ 0.01790 0.02501 0.04290 -0.00281 1.11547 21 9 H 1S 0.02894 0.50142 0.02118 0.00086 0.84196 22 10 H 1S -0.01609 0.51151 -0.79749 0.02565 -0.27158 23 11 C 1S 0.00835 -0.00054 -0.01077 -0.00219 -0.00861 24 1PX -0.00372 0.00423 0.02267 -0.02055 -0.00405 25 1PY 0.00451 -0.00698 0.00526 0.00908 -0.00309 26 1PZ 0.00275 -0.00334 0.00220 0.00409 -0.00144 27 12 H 1S 0.00729 0.01895 0.01656 -0.03116 -0.01248 28 13 H 1S 0.00265 0.01976 0.01590 -0.03125 -0.00800 29 14 C 1S 0.02591 0.19918 0.20400 -0.36138 -0.14438 30 1PX -0.01893 -0.15624 -0.05059 0.26609 0.10256 31 1PY 0.04539 0.38544 0.31281 -0.51679 -0.23129 32 1PZ 0.01614 0.14126 0.11254 -0.23037 -0.01702 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 0.85915 22 10 H 1S 0.01888 0.87131 23 11 C 1S -0.00611 0.03544 1.08719 24 1PX -0.00555 -0.05780 0.02003 0.99634 25 1PY -0.01069 0.00793 -0.03535 -0.02848 1.03167 26 1PZ -0.00308 0.00443 -0.01240 -0.01256 -0.03484 27 12 H 1S 0.00427 -0.00553 0.50942 0.26702 -0.62770 28 13 H 1S 0.00222 -0.00588 0.50541 0.25516 -0.12635 29 14 C 1S 0.00243 -0.01077 0.20388 -0.44195 0.03433 30 1PX 0.00125 -0.00513 0.44197 -0.74197 0.02815 31 1PY 0.00141 -0.01094 0.03403 -0.02758 0.09331 32 1PZ -0.00914 -0.00138 0.01645 -0.01583 0.01109 33 15 H 1S 0.05904 -0.01530 -0.00658 0.00445 -0.00799 34 16 H 1S -0.01782 0.00849 -0.00769 0.00789 -0.00522 26 27 28 29 30 26 1PZ 1.12818 27 12 H 1S 0.50069 0.87780 28 13 H 1S -0.79932 0.01494 0.87182 29 14 C 1S 0.01658 -0.00770 -0.00657 1.08719 30 1PX 0.01608 -0.00789 -0.00445 -0.02006 0.99639 31 1PY 0.01108 -0.00522 -0.00798 -0.03533 0.02851 32 1PZ 0.06651 -0.00928 0.00298 -0.01238 0.01256 33 15 H 1S 0.00297 0.03840 -0.02358 0.50541 -0.25548 34 16 H 1S -0.00928 -0.02390 0.03843 0.50941 -0.26731 31 32 33 34 31 1PY 1.03161 32 1PZ -0.03482 1.12819 33 15 H 1S -0.12650 -0.79919 0.87183 34 16 H 1S -0.62731 0.50103 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 0.98621 4 1PZ 0.00000 0.00000 0.00000 1.11545 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 1.00391 9 1PY 0.00000 0.00000 0.00000 1.02295 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 1.00386 14 1PY 0.00000 0.00000 0.00000 1.02300 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 1.11547 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.87131 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99634 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03167 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 0.99639 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 1.03161 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 0.98621 4 1PZ 1.11545 5 2 H 1S 0.85915 6 3 H 1S 0.87131 7 4 C 1S 1.11047 8 1PX 1.00391 9 1PY 1.02295 10 1PZ 1.01884 11 5 H 1S 0.86557 12 6 C 1S 1.11047 13 1PX 1.00386 14 1PY 1.02300 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 1.11547 21 9 H 1S 0.85915 22 10 H 1S 0.87131 23 11 C 1S 1.08719 24 1PX 0.99634 25 1PY 1.03167 26 1PZ 1.12818 27 12 H 1S 0.87780 28 13 H 1S 0.87182 29 14 C 1S 1.08719 30 1PX 0.99639 31 1PY 1.03161 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 0.859151 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 4.156161 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 4.156155 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 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 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 0.871822 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.871828 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140849 3 H 0.128690 4 C -0.156161 5 H 0.134428 6 C -0.156155 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.122203 13 H 0.128178 14 C -0.243393 15 H 0.128172 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021733 6 C -0.021728 8 C 0.014742 11 C 0.006990 14 C 0.006983 APT charges: 1 1 C -0.271747 2 H 0.129669 3 H 0.129018 4 C -0.143345 5 H 0.146465 6 C -0.143328 7 H 0.146463 8 C -0.271756 9 H 0.129667 10 H 0.129019 11 C -0.218682 12 H 0.111873 13 H 0.116736 14 C -0.218683 15 H 0.116735 16 H 0.111869 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013060 4 C 0.003121 6 C 0.003134 8 C -0.013070 11 C 0.009927 14 C 0.009921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656715086D+02 E-N=-2.509985768220D+02 KE=-2.116451011920D+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 -0.624899 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227688 29 V 0.232736 -0.215901 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116451011920D+01 Exact polarizability: 57.668 -0.008 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.006 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 --- -43.2556 -2.4168 -0.8060 -0.0043 0.2588 0.6862 Low frequencies --- 3.2344 170.1317 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6169498 2.1082866 5.5104648 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 -- -43.2547 170.1317 366.9303 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 0.15 -0.11 0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.01 0.00 0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 12 1 -0.17 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 507.7569 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 -0.38 0.02 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 -0.02 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 -- 746.6214 776.8241 910.6711 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 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 0.19 -0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 10 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 12 1 -0.23 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 939.2884 987.4061 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 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 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 10 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 12 1 -0.10 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 -- 989.4735 1048.8266 1075.1925 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 0.10 0.03 0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 10 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 12 1 0.21 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 -- 1117.7038 1143.1409 1157.8390 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 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 -0.01 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 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 10 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 1 0.00 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 -- 1164.2743 1173.3465 1177.0886 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 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 0.29 -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 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 1 0.42 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 -0.01 -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 -- 1240.6958 1258.4822 1272.6707 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4175 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 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 10 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 13 1 0.40 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 1281.1606 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9095 22.2602 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 -0.03 -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 0.04 0.01 -0.03 0.00 -0.01 -0.01 9 1 0.28 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 10 1 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 11 6 0.03 -0.05 -0.01 -0.04 -0.02 -0.01 -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 -- 1300.5479 1322.9226 1339.9965 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3790 5.1777 28.6371 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 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 -0.16 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 -- 1358.4528 1786.2606 2655.9742 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 0.02 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 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 10 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.35 -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 0.18 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 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1255 94.2644 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 -0.03 0.00 0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 10 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.07 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 -- 2739.9559 2741.0034 2741.6126 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6549 43.8257 35.2428 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 0.50 0.01 -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 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 10 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 0.12 0.00 0.04 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 1 -0.16 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 -0.05 0.04 -0.15 -0.35 0.27 40 41 42 A A A Frequencies -- 2742.4814 2755.2094 2768.3259 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2209 73.0370 55.4437 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 0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -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 -- 391.58149 392.26213 699.44793 X 0.00527 0.99999 0.00000 Y 0.99998 -0.00527 -0.00316 Z 0.00316 -0.00001 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 0.631274D-49 -49.199782 -113.286684 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184076D-61 -61.735003 -142.150097 Vib (Bot) 1 0.118448D+01 0.073527 0.169303 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509645 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 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 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017617 0.000095330 -0.000000480 2 1 0.000019088 0.000004992 0.000014294 3 1 -0.000002408 -0.000051403 -0.000024199 4 6 -0.000050518 0.000060847 0.000013071 5 1 0.000024765 -0.000017023 -0.000001880 6 6 -0.000050506 -0.000060865 0.000013329 7 1 0.000024761 0.000017072 -0.000001867 8 6 -0.000017372 -0.000095399 -0.000000725 9 1 0.000019126 -0.000004925 0.000014316 10 1 -0.000002474 0.000051332 -0.000024287 11 6 0.000037909 0.000025081 0.000007980 12 1 -0.000009027 0.000004291 0.000006883 13 1 -0.000002284 -0.000003568 -0.000015806 14 6 0.000037935 -0.000025017 0.000008068 15 1 -0.000002452 0.000003580 -0.000015713 16 1 -0.000008926 -0.000004325 0.000007017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095399 RMS 0.000031030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067896 RMS 0.000016211 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 D30 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16988 Angle between quadratic step and forces= 72.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019837 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 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 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 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 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 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 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A3 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A4 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A5 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A6 1.95121 0.00001 0.00000 0.00001 0.00001 1.95122 A7 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A8 2.09101 0.00000 0.00000 -0.00005 -0.00005 2.09096 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A12 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A13 1.89648 -0.00001 0.00000 -0.00018 -0.00018 1.89631 A14 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A15 1.95130 0.00001 0.00000 0.00010 0.00010 1.95140 A16 1.85023 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91129 0.00001 0.00000 0.00018 0.00018 1.91147 A18 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A19 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A20 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A21 2.00238 -0.00001 0.00000 -0.00005 -0.00005 2.00233 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A23 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A24 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A25 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A26 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A27 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A28 1.89688 0.00001 0.00000 0.00001 0.00001 1.89688 A29 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 1.75181 -0.00001 0.00000 -0.00033 -0.00033 1.75148 D2 -1.38618 0.00000 0.00000 -0.00008 -0.00008 -1.38626 D3 -0.27707 0.00000 0.00000 -0.00029 -0.00029 -0.27736 D4 2.86813 0.00000 0.00000 -0.00004 -0.00004 2.86809 D5 -2.41991 0.00000 0.00000 -0.00016 -0.00016 -2.42008 D6 0.72528 0.00001 0.00000 0.00009 0.00009 0.72537 D7 -0.73641 0.00000 0.00000 -0.00032 -0.00032 -0.73673 D8 -2.74199 -0.00001 0.00000 -0.00036 -0.00036 -2.74235 D9 1.41628 -0.00001 0.00000 -0.00036 -0.00036 1.41592 D10 1.28640 0.00001 0.00000 -0.00019 -0.00019 1.28621 D11 -0.71917 0.00000 0.00000 -0.00024 -0.00024 -0.71941 D12 -2.84409 0.00000 0.00000 -0.00023 -0.00023 -2.84432 D13 -2.83926 0.00000 0.00000 -0.00029 -0.00029 -2.83955 D14 1.43835 0.00000 0.00000 -0.00033 -0.00033 1.43801 D15 -0.68657 -0.00001 0.00000 -0.00033 -0.00033 -0.68690 D16 3.13775 -0.00001 0.00000 -0.00026 -0.00026 3.13749 D17 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -3.13770 0.00001 0.00000 0.00032 0.00032 -3.13738 D20 1.38630 0.00000 0.00000 0.00020 0.00020 1.38649 D21 -2.86805 0.00000 0.00000 0.00012 0.00012 -2.86793 D22 -0.72517 -0.00001 0.00000 0.00002 0.00002 -0.72515 D23 -1.75165 0.00001 0.00000 0.00049 0.00049 -1.75116 D24 0.27719 0.00000 0.00000 0.00041 0.00041 0.27760 D25 2.42007 0.00000 0.00000 0.00032 0.00032 2.42038 D26 0.68599 0.00001 0.00000 -0.00025 -0.00025 0.68574 D27 -1.43894 0.00000 0.00000 -0.00026 -0.00026 -1.43920 D28 2.83868 0.00000 0.00000 -0.00029 -0.00029 2.83840 D29 -1.41687 0.00001 0.00000 -0.00022 -0.00022 -1.41708 D30 2.74139 0.00001 0.00000 -0.00022 -0.00022 2.74117 D31 0.73583 0.00000 0.00000 -0.00025 -0.00025 0.73558 D32 2.84354 0.00000 0.00000 -0.00032 -0.00032 2.84322 D33 0.71861 0.00000 0.00000 -0.00032 -0.00032 0.71828 D34 -1.28695 -0.00001 0.00000 -0.00035 -0.00035 -1.28730 D35 0.00040 0.00000 0.00000 0.00040 0.00040 0.00080 D36 2.12376 0.00000 0.00000 0.00041 0.00041 2.12417 D37 -2.14587 0.00000 0.00000 0.00037 0.00037 -2.14549 D38 2.14668 0.00000 0.00000 0.00043 0.00043 2.14710 D39 -2.01315 0.00000 0.00000 0.00043 0.00043 -2.01271 D40 0.00041 0.00000 0.00000 0.00040 0.00040 0.00081 D41 -2.12294 0.00000 0.00000 0.00041 0.00041 -2.12253 D42 0.00042 0.00000 0.00000 0.00042 0.00042 0.00084 D43 2.01398 0.00000 0.00000 0.00039 0.00039 2.01437 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-4.904118D-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) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! 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) 106.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6623 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5098 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.083 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5992 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7963 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8872 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8062 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3062 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8075 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8864 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6603 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0822 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8013 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0106 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5087 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5983 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.9606 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7279 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6462 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6839 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7299 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.5182 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9592 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6831 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.646 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 100.3714 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -79.4223 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -15.8748 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.3315 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6507 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5555 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -42.1933 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -157.1042 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 81.147 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 73.7054 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -41.2055 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -162.9543 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -162.6779 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 82.4112 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3376 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7801 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0031 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0002 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7768 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 79.4289 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -164.3271 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5494 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -100.3621 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 15.8818 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6595 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.3042 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -82.4453 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 162.6446 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -81.1804 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 157.0701 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 42.16 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 162.9226 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 41.1731 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -73.737 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0229 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 121.6826 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -122.9493 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 122.9956 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3447 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0234 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -121.6354 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0243 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C6H10|BT1215|03-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.0906544648,-1.4145274209,0.3177097109|H,0.176 9741904,-1.4234584145,1.4251923875|H,0.1040395042,-2.4744224952,0.0021 333256|C,1.2620279053,-0.6678023034,-0.2491321823|H,2.0798431249,-1.26 25456355,-0.6405179553|C,1.2609122799,0.6698529508,-0.2491894598|H,2.0 777380299,1.2659203575,-0.6406311023|C,0.0883400547,1.4146996473,0.317 6438862|H,0.1747985288,1.4239621747,1.4251156209|H,0.0999328583,2.4745 658303,0.001894163|C,-1.2483673841,-0.7714144078,-0.0886350714|H,-2.04 42013684,-1.1439833708,0.5825680361|H,-1.5154863891,-1.1262976437,-1.1 032883496|C,-1.2497073907,0.7693447316,-0.0883768447|H,-1.5178749047,1 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 03 22:49:17 2018.