Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4860. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------- ts_calc_1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07648 -0.18164 0. H -0.39879 0.35364 -0.88358 H 0.25973 0.45741 0.80532 C 0.11853 -1.51845 0.00362 H 0.6451 -2.02401 0.80349 H -0.01924 -2.12203 -0.88534 C -2.60351 -1.9716 -0.04384 C -2.8421 -0.54517 -0.05122 H -3.08127 -2.55068 -0.83446 H -3.48287 -0.1622 -0.84632 C -2.1661 0.29467 0.76378 H -2.23304 1.36961 0.66736 H -1.68586 -0.02331 1.68205 C -1.68674 -2.53497 0.77674 H -1.40991 -3.57809 0.69731 H -1.35529 -2.07263 1.70068 Add virtual bond connecting atoms C11 and C1 Dist= 4.30D+00. Add virtual bond connecting atoms H13 and C1 Dist= 4.41D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.13D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.18D+00. Add virtual bond connecting atoms H16 and C4 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.351 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2752 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3333 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.1875 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.2113 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.315 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4463 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3532 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.3515 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.0935 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3191 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.0879 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 110.4621 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.5313 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 84.9431 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.8054 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 99.4841 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.2855 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 122.0577 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.7529 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.4499 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.07 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 85.6485 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 69.9 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 85.8113 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 112.7817 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.6066 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 121.6998 calculate D2E/DX2 analytically ! ! A20 A(9,7,14) 121.0296 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 116.5506 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 121.8233 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 121.0173 calculate D2E/DX2 analytically ! ! A24 A(1,11,8) 97.2875 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 103.5934 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 122.209 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 123.3783 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.2405 calculate D2E/DX2 analytically ! ! A29 A(3,13,11) 89.43 calculate D2E/DX2 analytically ! ! A30 A(4,14,7) 98.6092 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 102.0406 calculate D2E/DX2 analytically ! ! A32 A(7,14,15) 122.0126 calculate D2E/DX2 analytically ! ! A33 A(7,14,16) 123.0874 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2718 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 166.0179 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.2367 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -96.4247 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -122.4701 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -1.5315 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -166.3127 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 96.0259 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 69.9805 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -98.3418 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 96.877 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -0.7843 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -26.8297 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,5) -72.3077 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,6) 122.9111 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,14) 25.2497 calculate D2E/DX2 analytically ! ! D16 D(13,1,4,16) -0.7957 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,8) 71.0199 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,12) -54.6954 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,8) -174.0712 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,12) 60.2135 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,8) -51.2557 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,12) -176.971 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,1) 53.1503 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,7) 52.8499 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,15) 178.3357 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,7) 175.6594 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -58.8548 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,7) -69.7771 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,15) 55.7087 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,10) 0.1165 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,11) -171.0201 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,10) 170.8645 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,11) -0.2721 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,4) -61.674 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,15) -171.7624 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,16) 23.7689 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,4) 108.6686 calculate D2E/DX2 analytically ! ! D38 D(9,7,14,15) -1.4199 calculate D2E/DX2 analytically ! ! D39 D(9,7,14,16) -165.8886 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,1) 59.8626 calculate D2E/DX2 analytically ! ! D41 D(7,8,11,12) 170.9996 calculate D2E/DX2 analytically ! ! D42 D(7,8,11,13) -22.2166 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,1) -110.8825 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) 0.2545 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 167.0382 calculate D2E/DX2 analytically ! ! D46 D(8,11,13,3) 114.4202 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,3) -77.733 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076482 -0.181644 0.000000 2 1 0 -0.398795 0.353644 -0.883577 3 1 0 0.259730 0.457410 0.805319 4 6 0 0.118527 -1.518453 0.003621 5 1 0 0.645101 -2.024010 0.803490 6 1 0 -0.019236 -2.122030 -0.885338 7 6 0 -2.603514 -1.971597 -0.043835 8 6 0 -2.842098 -0.545172 -0.051224 9 1 0 -3.081273 -2.550682 -0.834461 10 1 0 -3.482873 -0.162195 -0.846324 11 6 0 -2.166100 0.294674 0.763782 12 1 0 -2.233038 1.369606 0.667360 13 1 0 -1.685861 -0.023314 1.682049 14 6 0 -1.686738 -2.534968 0.776739 15 1 0 -1.409907 -3.578089 0.697312 16 1 0 -1.355291 -2.072633 1.700684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082186 0.000000 3 H 1.081650 1.815707 0.000000 4 C 1.350963 2.135296 2.136982 0.000000 5 H 2.135554 3.096636 2.511167 1.082894 0.000000 6 H 2.133588 2.504602 3.096717 1.083297 1.817441 7 C 3.097054 3.312506 3.849585 2.759909 3.357708 8 C 2.789876 2.733205 3.370486 3.116983 3.883047 9 H 3.916304 3.953885 4.785373 3.465054 4.104404 10 H 3.510006 3.127142 4.137501 3.941056 4.819586 11 C 2.275246 2.416741 2.431637 3.014099 3.644273 12 H 2.739065 2.608071 2.658012 3.783027 4.451836 13 H 2.333336 2.895008 2.187482 2.882426 3.195001 14 C 2.955399 3.572048 3.569857 2.211334 2.387314 15 H 3.714849 4.356614 4.368593 2.656957 2.578661 16 H 2.846668 3.671527 3.132266 2.315011 2.192918 6 7 8 9 10 6 H 0.000000 7 C 2.721994 0.000000 8 C 3.339278 1.446259 0.000000 9 H 3.092313 1.090267 2.166272 0.000000 10 H 3.979856 2.165917 1.090618 2.422043 0.000000 11 C 3.628923 2.445314 1.351499 3.389391 2.129568 12 H 4.416255 3.436086 2.133938 4.282946 2.489928 13 H 3.711297 2.759813 2.147895 3.829828 3.105030 14 C 2.390310 1.353221 2.445336 2.130948 3.389762 15 H 2.561026 2.134201 3.436577 2.489048 4.283495 16 H 2.911184 2.147467 2.759151 3.103950 3.829312 11 12 13 14 15 11 C 0.000000 12 H 1.081322 0.000000 13 H 1.083956 1.808099 0.000000 14 C 2.869988 3.944123 2.669830 0.000000 15 H 3.946459 5.015788 3.698957 1.082149 0.000000 16 H 2.671954 3.699623 2.075893 1.085028 1.810010 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 -1.408297 -0.885646 -0.252196 2 1 0 -1.085983 -1.420934 -1.135773 3 1 0 -1.744508 -1.524700 0.553123 4 6 0 -1.603307 0.451163 -0.248575 5 1 0 -2.129882 0.956719 0.551294 6 1 0 -1.465545 1.054740 -1.137534 7 6 0 1.118733 0.904310 -0.296031 8 6 0 1.357319 -0.522114 -0.303420 9 1 0 1.596491 1.483396 -1.086657 10 1 0 1.998094 -0.905091 -1.098520 11 6 0 0.681322 -1.361961 0.511586 12 1 0 0.748261 -2.436893 0.415164 13 1 0 0.201083 -1.043974 1.429853 14 6 0 0.201956 1.467680 0.524543 15 1 0 -0.074876 2.510801 0.445116 16 1 0 -0.129490 1.005345 1.448488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161516 3.7068345 2.3721969 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.661295082073 -1.673628257458 -0.476581207485 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 -2.052210475164 -2.685175192186 -2.146299754802 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 -3.296642123295 -2.881266123031 1.045251152124 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 -3.029811951677 0.852574168061 -0.469738509158 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 -4.024893835575 1.807937156073 1.041794843027 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 H6 Shell 6 S 6 bf 12 - 12 -2.769479085120 1.993169734758 -2.149627562522 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 C7 Shell 7 SP 6 bf 13 - 16 2.114098953662 1.708898877442 -0.559417352520 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 C8 Shell 8 SP 6 bf 17 - 20 2.564960858460 -0.986653138737 -0.573380538916 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 3.016931206334 2.803212102387 -2.053483966059 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 3.775851056967 -1.710373218358 -2.075901787174 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 1.287511824035 -2.573733724166 0.966757597742 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 1.414008938243 -4.605060652093 0.784546424557 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 0.379990858781 -1.972824663965 2.702030744609 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 0.381642012006 2.773513538740 0.991242779246 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 -0.141495311690 4.744725875833 0.841147501690 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 -0.244700915961 1.899826197286 2.737245791095 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 143.3213034964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105292080879 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0050 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=3.30D-01 Max=2.77D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=1.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.12D-03 Max=4.50D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.08D-03 Max=7.55D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.35D-04 Max=7.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.18D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.44D-06 Max=4.49D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=8.26D-07 Max=6.92D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.26D-07 Max=7.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.85D-08 Max=8.22D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.19 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 -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 Alpha occ. eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 Alpha occ. eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 Alpha occ. eigenvalues -- -0.34116 -0.33381 Alpha virt. eigenvalues -- 0.01598 0.04057 0.09044 0.17459 0.19493 Alpha virt. eigenvalues -- 0.20980 0.21612 0.21716 0.21994 0.22098 Alpha virt. eigenvalues -- 0.22904 0.23570 0.23769 0.23839 0.24659 Alpha virt. eigenvalues -- 0.24682 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 1 1 C 1S 0.26971 0.50830 -0.13642 -0.12144 -0.41020 2 1PX 0.03143 -0.05576 -0.03076 0.05148 -0.02567 3 1PY 0.07252 0.15317 0.05462 -0.06146 0.29172 4 1PZ 0.01158 -0.00155 -0.00699 0.05291 -0.00340 5 2 H 1S 0.11642 0.18858 -0.08688 -0.05353 -0.27787 6 3 H 1S 0.11133 0.20119 -0.08433 -0.01373 -0.29534 7 4 C 1S 0.27526 0.52220 0.05695 -0.10210 0.41120 8 1PX 0.05212 -0.00935 0.01902 0.03100 -0.06659 9 1PY -0.05650 -0.15265 0.08855 0.08738 0.28414 10 1PZ 0.01198 -0.00167 0.00984 0.05561 0.00101 11 5 H 1S 0.11431 0.21148 0.05288 -0.00034 0.29440 12 6 H 1S 0.11938 0.19896 0.05666 -0.04226 0.27794 13 7 C 1S 0.42280 -0.26704 0.31865 -0.28525 -0.16246 14 1PX -0.07733 -0.02673 -0.11344 -0.17804 0.00275 15 1PY -0.06899 0.06456 0.18921 0.17461 -0.10936 16 1PZ 0.06528 -0.01257 0.07373 0.18582 -0.01361 17 8 C 1S 0.41876 -0.30836 -0.28829 -0.27721 0.17269 18 1PX -0.09334 0.00360 0.04694 -0.11084 0.04140 19 1PY 0.04276 -0.03932 0.22250 -0.23032 -0.09775 20 1PZ 0.06490 -0.02308 -0.07077 0.18476 -0.00223 21 9 H 1S 0.14114 -0.10721 0.14372 -0.19828 -0.10163 22 10 H 1S 0.13948 -0.12544 -0.13053 -0.19394 0.11405 23 11 C 1S 0.34704 -0.14466 -0.46452 0.36348 0.01896 24 1PX 0.02431 -0.09609 -0.05209 -0.05584 0.14105 25 1PY 0.10637 -0.05979 -0.00819 -0.09746 0.04733 26 1PZ -0.06206 0.04804 0.06652 0.11982 -0.06790 27 12 H 1S 0.11843 -0.04208 -0.21773 0.21610 -0.01573 28 13 H 1S 0.16124 -0.02335 -0.17106 0.23386 -0.05990 29 14 C 1S 0.35771 -0.07541 0.47478 0.35810 -0.03455 30 1PX 0.05601 -0.10833 0.06585 -0.08746 -0.15159 31 1PY -0.09176 0.02469 0.01043 0.07329 0.00336 32 1PZ -0.06408 0.03728 -0.07029 0.12446 0.05688 33 15 H 1S 0.12376 -0.00951 0.22092 0.21431 0.01244 34 16 H 1S 0.16547 0.00192 0.16964 0.23365 0.04303 6 7 8 9 10 O O O O O Eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 1 1 C 1S -0.14033 0.02372 -0.00482 -0.02441 0.00720 2 1PX 0.00522 0.00458 -0.17743 0.15512 -0.00392 3 1PY 0.10148 -0.07054 -0.06916 -0.18974 0.55736 4 1PZ 0.02970 -0.13042 0.44072 -0.20763 -0.05239 5 2 H 1S -0.11425 0.11161 -0.24746 0.20071 -0.17076 6 3 H 1S -0.08049 -0.02412 0.28146 -0.05713 -0.26190 7 4 C 1S 0.14381 0.00923 -0.00396 -0.02437 0.01143 8 1PX -0.03600 -0.01212 -0.19195 0.09185 0.16099 9 1PY 0.09154 0.06080 0.01359 0.22690 -0.53378 10 1PZ -0.04880 -0.12950 0.44208 -0.20313 -0.03872 11 5 H 1S 0.07218 -0.03313 0.28363 -0.05572 -0.25235 12 6 H 1S 0.12479 0.10257 -0.24814 0.19766 -0.18005 13 7 C 1S 0.27998 -0.00862 0.02704 -0.01821 -0.00281 14 1PX 0.04295 0.07366 0.19340 0.20141 0.10672 15 1PY 0.16971 0.32274 -0.00476 -0.25034 0.01124 16 1PZ -0.12366 -0.22758 -0.14512 -0.19605 -0.01346 17 8 C 1S -0.27950 -0.00196 0.01851 -0.01366 -0.02346 18 1PX -0.09475 0.17640 0.17504 0.10692 0.16170 19 1PY 0.13827 -0.28164 0.07255 0.30265 0.02924 20 1PZ 0.11825 -0.23452 -0.13986 -0.19141 -0.09808 21 9 H 1S 0.25793 0.23663 0.14138 0.06503 0.04717 22 10 H 1S -0.25246 0.24321 0.13180 0.06660 0.10397 23 11 C 1S 0.24412 0.05782 -0.00413 -0.00329 0.02423 24 1PX -0.13862 0.08833 -0.06422 -0.24710 -0.00360 25 1PY -0.15301 -0.33934 -0.11408 -0.08906 -0.15688 26 1PZ 0.24761 -0.15614 0.14561 0.29064 0.14202 27 12 H 1S 0.19775 0.25970 0.06406 0.03955 0.11292 28 13 H 1S 0.24073 -0.15437 0.10112 0.23552 0.07143 29 14 C 1S -0.24245 0.06481 -0.01108 -0.00325 0.04442 30 1PX 0.17548 -0.02960 -0.09420 -0.26362 0.00427 31 1PY -0.08836 0.35723 0.08262 0.01389 -0.03258 32 1PZ -0.25741 -0.14631 0.14432 0.28812 0.17961 33 15 H 1S -0.19017 0.26745 0.05854 0.04878 -0.01580 34 16 H 1S -0.24670 -0.14988 0.09683 0.22937 0.13970 11 12 13 14 15 O O O O O Eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 1 1 C 1S 0.01394 0.00683 0.02189 -0.00877 -0.00481 2 1PX 0.00152 0.07603 -0.28500 0.14558 0.16762 3 1PY 0.10982 -0.00131 -0.10312 -0.03157 0.03039 4 1PZ 0.02315 -0.24551 -0.16799 0.03964 -0.40056 5 2 H 1S -0.05531 0.18485 0.07364 0.01569 0.29443 6 3 H 1S -0.02917 -0.17122 0.02876 0.00246 -0.30561 7 4 C 1S -0.01015 -0.00509 0.02247 -0.00477 0.00461 8 1PX 0.02382 -0.10001 -0.30474 0.13937 -0.16874 9 1PY -0.10728 -0.01452 0.01888 0.07458 -0.02285 10 1PZ -0.03812 0.22449 -0.19270 0.02064 0.40115 11 5 H 1S -0.06886 0.17362 0.01940 -0.01293 0.30559 12 6 H 1S -0.01659 -0.17109 0.09565 0.03095 -0.29632 13 7 C 1S -0.05564 0.07789 0.01905 -0.05041 -0.02130 14 1PX 0.17962 0.24383 0.30420 -0.06658 -0.10626 15 1PY 0.04579 0.06175 0.16662 0.41577 0.00547 16 1PZ -0.23077 -0.20572 0.29358 -0.16844 0.12156 17 8 C 1S 0.05121 -0.07518 0.02242 -0.05168 0.01966 18 1PX -0.13026 -0.22755 0.35945 0.06759 0.10191 19 1PY -0.01327 -0.02528 -0.05813 -0.41450 0.01403 20 1PZ 0.21999 0.22859 0.26683 -0.15968 -0.12789 21 9 H 1S 0.16802 0.27998 0.02076 0.23533 -0.12901 22 10 H 1S -0.14151 -0.28072 0.04570 0.22461 0.14217 23 11 C 1S 0.05622 0.04054 0.00005 -0.00618 -0.00043 24 1PX -0.00212 0.15093 0.28552 -0.09072 -0.12285 25 1PY 0.47268 -0.04432 0.06640 0.30880 0.06229 26 1PZ 0.10639 -0.30566 0.25073 0.05993 0.19210 27 12 H 1S -0.32518 0.08740 -0.05635 -0.26855 -0.07096 28 13 H 1S 0.17678 -0.23609 0.07442 0.17190 0.16516 29 14 C 1S -0.04328 -0.04105 0.00181 -0.00680 0.00015 30 1PX -0.15079 -0.10419 0.31420 0.00170 0.09817 31 1PY 0.46928 -0.09022 0.03318 -0.33079 0.08120 32 1PZ -0.04083 0.32052 0.23494 0.06496 -0.19015 33 15 H 1S 0.34127 -0.09007 -0.05152 -0.27423 0.05457 34 16 H 1S -0.14019 0.23763 0.06289 0.18162 -0.15812 16 17 18 19 20 O O V V V Eigenvalues -- -0.34116 -0.33381 0.01598 0.04057 0.09044 1 1 C 1S 0.06575 -0.01022 0.02638 -0.03385 0.03323 2 1PX 0.42551 0.36285 0.17867 -0.53361 0.32470 3 1PY -0.02032 0.04803 -0.00083 -0.04057 0.01933 4 1PZ 0.14058 0.16605 0.07269 -0.20825 0.13135 5 2 H 1S 0.05489 -0.03909 0.02530 0.02388 0.00175 6 3 H 1S 0.02590 -0.01382 0.02981 0.03134 0.00293 7 4 C 1S 0.03437 0.06498 0.02011 0.04640 -0.04007 8 1PX 0.51217 0.12962 0.05795 0.53855 -0.32741 9 1PY 0.13090 0.08337 0.02918 0.12786 -0.08102 10 1PZ 0.21610 0.02743 0.02872 0.21722 -0.13786 11 5 H 1S 0.00331 0.03326 0.03983 -0.03004 -0.00535 12 6 H 1S -0.00569 0.06759 0.03227 -0.02184 -0.00379 13 7 C 1S 0.00496 0.00278 -0.00639 0.01398 0.04888 14 1PX 0.12649 0.36811 -0.30752 0.26278 0.33968 15 1PY 0.00636 0.09150 -0.09584 0.03925 0.05544 16 1PZ 0.08222 0.34544 -0.26000 0.20383 0.29959 17 8 C 1S 0.00401 0.00188 -0.00473 -0.01442 -0.04743 18 1PX 0.37865 -0.12420 -0.28177 -0.31376 -0.33533 19 1PY 0.04598 0.00626 -0.00074 -0.04697 -0.05677 20 1PZ 0.33112 -0.13512 -0.22884 -0.24736 -0.29383 21 9 H 1S 0.00361 -0.04048 -0.02180 -0.00920 -0.00384 22 10 H 1S -0.03285 0.02678 -0.02251 0.00438 0.00550 23 11 C 1S -0.05859 0.00970 -0.04588 0.00997 -0.02770 24 1PX 0.33508 -0.37080 0.47584 0.13349 0.34053 25 1PY -0.06639 0.02370 -0.03285 0.00283 -0.01873 26 1PZ 0.14276 -0.25499 0.29917 0.09714 0.19182 27 12 H 1S 0.03472 -0.01542 0.00462 -0.00298 -0.01643 28 13 H 1S -0.08116 -0.02332 0.00766 0.05019 0.01258 29 14 C 1S -0.02748 -0.06111 -0.04917 -0.01721 0.03390 30 1PX -0.11505 0.42759 0.44834 -0.04116 -0.33553 31 1PY -0.01990 0.21166 0.18261 -0.00517 -0.13281 32 1PZ -0.12898 0.25227 0.30328 -0.03568 -0.20098 33 15 H 1S 0.00327 0.03410 0.00653 -0.00147 0.01710 34 16 H 1S -0.07058 -0.05304 0.01887 -0.05265 -0.01246 21 22 23 24 25 V V V V V Eigenvalues -- 0.17459 0.19493 0.20980 0.21612 0.21716 1 1 C 1S 0.00495 0.00940 -0.02322 0.09704 0.02190 2 1PX -0.00189 0.00426 0.15413 -0.03296 0.01125 3 1PY 0.00435 -0.00689 0.04375 0.58757 0.01468 4 1PZ 0.00150 -0.00124 -0.39245 0.00857 -0.05207 5 2 H 1S -0.00039 -0.01374 -0.36291 0.22450 -0.06090 6 3 H 1S 0.00174 -0.00115 0.40520 0.23575 0.04837 7 4 C 1S -0.00399 0.00837 -0.02499 -0.08500 0.01355 8 1PX -0.00030 0.00341 0.16897 -0.14443 0.00007 9 1PY 0.00517 0.00630 0.00358 0.57966 0.04581 10 1PZ -0.00024 -0.00261 -0.40507 -0.00540 -0.05614 11 5 H 1S -0.00414 0.00024 0.41799 -0.25041 0.02588 12 6 H 1S 0.00071 -0.01252 -0.37081 -0.23308 -0.08626 13 7 C 1S -0.21953 0.01559 0.03822 -0.03084 -0.26716 14 1PX -0.11182 -0.26717 -0.01912 -0.04213 0.13886 15 1PY 0.57345 -0.02170 0.02282 -0.00778 -0.12052 16 1PZ 0.02570 0.29924 0.01669 0.03512 -0.12184 17 8 C 1S 0.22218 0.00648 0.03389 0.05592 -0.22214 18 1PX -0.08456 -0.25302 -0.00751 0.03429 0.07857 19 1PY 0.57691 -0.07043 -0.02474 -0.00892 0.16535 20 1PZ -0.01685 0.29742 0.01268 -0.02618 -0.11258 21 9 H 1S -0.07688 0.35883 -0.01798 0.07413 0.11541 22 10 H 1S 0.07819 0.36082 -0.01802 -0.08632 0.09386 23 11 C 1S 0.00961 -0.09383 -0.03011 -0.05673 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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 1PZ 1.04467 17 8 C 1S 0.00000 1.10255 18 1PX 0.00000 0.00000 1.00990 19 1PY 0.00000 0.00000 0.00000 0.98000 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04058 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 0.86282 22 10 H 1S 0.00000 0.86346 23 11 C 1S 0.00000 0.00000 1.12308 24 1PX 0.00000 0.00000 0.00000 1.01033 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08963 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 1.06919 27 12 H 1S 0.00000 0.86054 28 13 H 1S 0.00000 0.00000 0.84630 29 14 C 1S 0.00000 0.00000 0.00000 1.12335 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99582 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 1.09740 32 1PZ 0.00000 1.06639 33 15 H 1S 0.00000 0.00000 0.86126 34 16 H 1S 0.00000 0.00000 0.00000 0.84660 Gross orbital populations: 1 1 1 C 1S 1.11781 2 1PX 1.02596 3 1PY 1.02926 4 1PZ 1.11873 5 2 H 1S 0.85412 6 3 H 1S 0.86158 7 4 C 1S 1.11760 8 1PX 1.02330 9 1PY 1.02723 10 1PZ 1.11694 11 5 H 1S 0.86145 12 6 H 1S 0.85460 13 7 C 1S 1.10290 14 1PX 0.99877 15 1PY 0.99587 16 1PZ 1.04467 17 8 C 1S 1.10255 18 1PX 1.00990 19 1PY 0.98000 20 1PZ 1.04058 21 9 H 1S 0.86282 22 10 H 1S 0.86346 23 11 C 1S 1.12308 24 1PX 1.01033 25 1PY 1.08963 26 1PZ 1.06919 27 12 H 1S 0.86054 28 13 H 1S 0.84630 29 14 C 1S 1.12335 30 1PX 0.99582 31 1PY 1.09740 32 1PZ 1.06639 33 15 H 1S 0.86126 34 16 H 1S 0.84660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291759 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861584 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854604 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142217 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.133032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860537 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 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.846300 0.000000 0.000000 0.000000 14 C 0.000000 4.282958 0.000000 0.000000 15 H 0.000000 0.000000 0.861262 0.000000 16 H 0.000000 0.000000 0.000000 0.846596 Mulliken charges: 1 1 C -0.291759 2 H 0.145877 3 H 0.138416 4 C -0.285076 5 H 0.138549 6 H 0.145396 7 C -0.142217 8 C -0.133032 9 H 0.137185 10 H 0.136539 11 C -0.292226 12 H 0.139463 13 H 0.153700 14 C -0.282958 15 H 0.138738 16 H 0.153404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007466 4 C -0.001131 7 C -0.005032 8 C 0.003508 11 C 0.000937 14 C 0.009184 APT charges: 1 1 C -0.305495 2 H 0.145566 3 H 0.156961 4 C -0.292792 5 H 0.156741 6 H 0.144481 7 C -0.183892 8 C -0.155787 9 H 0.154495 10 H 0.151326 11 C -0.308633 12 H 0.173540 13 H 0.140014 14 C -0.288103 15 H 0.173798 16 H 0.137753 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002968 4 C 0.008429 7 C -0.029396 8 C -0.004462 11 C 0.004921 14 C 0.023447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2532 Y= 0.0028 Z= 0.1187 Tot= 0.2797 N-N= 1.433213034964D+02 E-N=-2.446116979060D+02 KE=-2.101799230310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057508 -1.071530 2 O -0.959726 -0.975812 3 O -0.934511 -0.943427 4 O -0.805341 -0.816170 5 O -0.752481 -0.778845 6 O -0.661881 -0.682113 7 O -0.620692 -0.611473 8 O -0.588487 -0.585816 9 O -0.538447 -0.503007 10 O -0.516236 -0.491887 11 O -0.508860 -0.504290 12 O -0.460507 -0.478768 13 O -0.453162 -0.445227 14 O -0.439085 -0.446783 15 O -0.429274 -0.460351 16 O -0.341157 -0.358412 17 O -0.333812 -0.355087 18 V 0.015979 -0.263474 19 V 0.040570 -0.251205 20 V 0.090436 -0.220356 21 V 0.174593 -0.177230 22 V 0.194929 -0.203586 23 V 0.209795 -0.237595 24 V 0.216119 -0.165607 25 V 0.217157 -0.194542 26 V 0.219940 -0.164559 27 V 0.220981 -0.237825 28 V 0.229044 -0.244472 29 V 0.235704 -0.196733 30 V 0.237693 -0.232589 31 V 0.238387 -0.202285 32 V 0.246591 -0.208958 33 V 0.246817 -0.217669 34 V 0.248918 -0.209385 Total kinetic energy from orbitals=-2.101799230310D+01 Exact polarizability: 47.485 -2.903 66.175 -13.294 -2.272 33.924 Approx polarizability: 36.446 -2.690 55.563 -13.202 -2.207 26.390 Calling FoFJK, ICntrl= 100127 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 0.018735023 -0.004259581 -0.006808851 2 1 0.000012150 -0.000013199 -0.000029727 3 1 0.000000030 -0.000003121 -0.000011958 4 6 0.019580105 0.011036065 -0.008354684 5 1 -0.000007201 -0.000004526 -0.000008651 6 1 0.000026719 -0.000002729 -0.000023786 7 6 -0.000000058 0.000009703 0.000000109 8 6 0.000015710 0.000005066 0.000004882 9 1 -0.000002971 -0.000003142 0.000000370 10 1 -0.000003021 0.000003131 -0.000000368 11 6 -0.018788840 0.004270975 0.006848295 12 1 -0.000005134 -0.000000589 0.000015879 13 1 0.000033788 0.000000819 -0.000021440 14 6 -0.019620936 -0.011041323 0.008389698 15 1 0.000004503 0.000003611 0.000005855 16 1 0.000020133 -0.000001158 -0.000005622 ------------------------------------------------------------------- Cartesian Forces: Max 0.019620936 RMS 0.006432222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019360214 RMS 0.002781868 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00528 0.00158 0.00533 0.00783 0.01035 Eigenvalues --- 0.01112 0.01300 0.01468 0.01605 0.01857 Eigenvalues --- 0.02074 0.02129 0.02518 0.02564 0.03034 Eigenvalues --- 0.03306 0.03954 0.04290 0.04548 0.05415 Eigenvalues --- 0.05802 0.06013 0.06511 0.08054 0.09031 Eigenvalues --- 0.10758 0.10995 0.12075 0.21897 0.22757 Eigenvalues --- 0.25128 0.26086 0.26419 0.27117 0.27288 Eigenvalues --- 0.27385 0.27682 0.27929 0.40299 0.61747 Eigenvalues --- 0.63153 0.71270 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D42 D1 1 -0.49755 -0.46884 0.25449 -0.22664 -0.20031 D6 D39 D45 D46 A29 1 0.19982 0.18782 -0.16528 0.15482 -0.15423 RFO step: Lambda0=1.904679701D-02 Lambda=-5.71444166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.02965520 RMS(Int)= 0.00156267 Iteration 2 RMS(Cart)= 0.00121302 RMS(Int)= 0.00089439 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00089439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04504 0.00001 0.00000 0.00110 0.00110 2.04613 R2 2.04402 -0.00126 0.00000 0.00013 0.00020 2.04422 R3 2.55295 -0.00112 0.00000 0.02074 0.02048 2.57343 R4 4.29959 0.01511 0.00000 -0.17214 -0.17244 4.12715 R5 4.40937 0.00392 0.00000 -0.02487 -0.02470 4.38467 R6 4.13374 0.00185 0.00000 0.05030 0.05004 4.18378 R7 2.04637 -0.00001 0.00000 0.00069 0.00069 2.04706 R8 2.04713 0.00002 0.00000 0.00118 0.00118 2.04832 R9 4.17881 0.01936 0.00000 -0.13125 -0.13127 4.04754 R10 4.37474 0.00408 0.00000 -0.02217 -0.02227 4.35247 R11 2.73303 0.00112 0.00000 -0.02394 -0.02368 2.70935 R12 2.06031 0.00000 0.00000 -0.00105 -0.00105 2.05926 R13 2.55722 0.00038 0.00000 0.01718 0.01727 2.57448 R14 2.06097 0.00000 0.00000 -0.00105 -0.00105 2.05992 R15 2.55396 0.00078 0.00000 0.01716 0.01734 2.57131 R16 2.04340 0.00000 0.00000 0.00125 0.00125 2.04465 R17 2.04838 0.00026 0.00000 0.00052 0.00104 2.04942 R18 2.04496 0.00000 0.00000 0.00157 0.00157 2.04654 R19 2.05041 -0.00082 0.00000 -0.00016 -0.00006 2.05034 A1 1.99131 0.00000 0.00000 0.00150 -0.00233 1.98898 A2 2.13487 -0.00079 0.00000 -0.01499 -0.01719 2.11768 A3 1.46761 0.00077 0.00000 0.06839 0.06934 1.53695 A4 1.92793 -0.00019 0.00000 0.07621 0.07603 2.00396 A5 2.13857 0.00091 0.00000 -0.00848 -0.00914 2.12944 A6 1.48254 -0.00084 0.00000 0.04057 0.04086 1.52339 A7 1.91647 -0.00048 0.00000 0.00041 0.00000 1.91647 A8 1.73633 0.00065 0.00000 -0.00461 -0.00375 1.73258 A9 2.13428 0.00076 0.00000 -0.01018 -0.01179 2.12250 A10 2.13031 -0.00069 0.00000 -0.01625 -0.01882 2.11149 A11 1.91555 -0.00159 0.00000 0.00508 0.00474 1.92028 A12 1.71828 -0.00009 0.00000 0.00405 0.00481 1.72308 A13 1.99090 0.00000 0.00000 -0.00285 -0.00663 1.98427 A14 1.49485 0.00032 0.00000 0.04611 0.04672 1.54156 A15 1.21999 0.00045 0.00000 0.03956 0.03937 1.25935 A16 1.49769 0.00110 0.00000 0.06728 0.06821 1.56590 A17 1.96841 -0.00023 0.00000 0.07159 0.07169 2.04010 A18 2.03517 0.00014 0.00000 0.01367 0.01386 2.04903 A19 2.12406 -0.00010 0.00000 -0.01249 -0.01337 2.11069 A20 2.11236 0.00003 0.00000 -0.00585 -0.00563 2.10673 A21 2.03419 -0.00007 0.00000 0.01363 0.01378 2.04797 A22 2.12622 0.00034 0.00000 -0.01286 -0.01366 2.11256 A23 2.11215 -0.00017 0.00000 -0.00546 -0.00534 2.10681 A24 1.69799 0.00357 0.00000 0.04620 0.04679 1.74477 A25 1.80805 -0.00030 0.00000 -0.03317 -0.03364 1.77441 A26 2.13295 -0.00021 0.00000 -0.01059 -0.01059 2.12236 A27 2.15336 0.00075 0.00000 -0.00821 -0.01152 2.14184 A28 1.97642 -0.00028 0.00000 0.00150 0.00101 1.97743 A29 1.56085 0.00527 0.00000 -0.06633 -0.06543 1.49542 A30 1.72106 0.00334 0.00000 0.03750 0.03776 1.75882 A31 1.78094 -0.00011 0.00000 -0.01121 -0.01132 1.76962 A32 2.12952 -0.00007 0.00000 -0.01100 -0.01120 2.11832 A33 2.14828 0.00110 0.00000 -0.00552 -0.00725 2.14103 A34 1.97697 -0.00029 0.00000 -0.00274 -0.00419 1.97278 D1 2.89756 0.00024 0.00000 -0.13807 -0.13749 2.76007 D2 0.02158 -0.00011 0.00000 0.00024 0.00015 0.02173 D3 -1.68293 -0.00011 0.00000 -0.08083 -0.08049 -1.76342 D4 -2.13751 0.00068 0.00000 -0.08816 -0.08776 -2.22527 D5 -0.02673 -0.00044 0.00000 -0.01030 -0.01023 -0.03696 D6 -2.90270 -0.00079 0.00000 0.12801 0.12741 -2.77530 D7 1.67597 -0.00079 0.00000 0.04693 0.04676 1.72273 D8 1.22139 0.00000 0.00000 0.03960 0.03950 1.26089 D9 -1.71639 0.00056 0.00000 -0.05818 -0.05784 -1.77423 D10 1.69082 0.00021 0.00000 0.08013 0.07979 1.77062 D11 -0.01369 0.00021 0.00000 -0.00094 -0.00085 -0.01454 D12 -0.46827 0.00100 0.00000 -0.00827 -0.00812 -0.47639 D13 -1.26201 0.00007 0.00000 -0.05011 -0.05020 -1.31221 D14 2.14520 -0.00027 0.00000 0.08820 0.08743 2.23264 D15 0.44069 -0.00028 0.00000 0.00713 0.00679 0.44748 D16 -0.01389 0.00051 0.00000 -0.00020 -0.00048 -0.01436 D17 1.23953 0.00101 0.00000 0.01901 0.01801 1.25754 D18 -0.95461 -0.00005 0.00000 0.02343 0.02317 -0.93145 D19 -3.03811 0.00102 0.00000 0.00427 0.00396 -3.03416 D20 1.05092 -0.00004 0.00000 0.00869 0.00912 1.06004 D21 -0.89458 0.00162 0.00000 0.01032 0.00988 -0.88470 D22 -3.08873 0.00056 0.00000 0.01474 0.01504 -3.07368 D23 0.92765 0.00129 0.00000 -0.03334 -0.03563 0.89202 D24 0.92241 -0.00162 0.00000 -0.01029 -0.01052 0.91188 D25 3.11255 -0.00050 0.00000 -0.01206 -0.01249 3.10006 D26 3.06584 -0.00091 0.00000 -0.00305 -0.00385 3.06198 D27 -1.02721 0.00021 0.00000 -0.00481 -0.00582 -1.03303 D28 -1.21784 -0.00108 0.00000 -0.01913 -0.01874 -1.23658 D29 0.97230 0.00005 0.00000 -0.02089 -0.02071 0.95159 D30 0.00203 0.00006 0.00000 -0.00494 -0.00488 -0.00284 D31 -2.98486 -0.00063 0.00000 0.02937 0.02948 -2.95539 D32 2.98215 0.00054 0.00000 -0.03766 -0.03755 2.94460 D33 -0.00475 -0.00015 0.00000 -0.00336 -0.00319 -0.00794 D34 -1.07641 0.00194 0.00000 0.03840 0.03789 -1.03853 D35 -2.99782 -0.00030 0.00000 0.02957 0.02933 -2.96849 D36 0.41485 -0.00373 0.00000 0.12014 0.11977 0.53462 D37 1.89662 0.00245 0.00000 0.00597 0.00588 1.90250 D38 -0.02478 0.00021 0.00000 -0.00285 -0.00268 -0.02746 D39 -2.89530 -0.00322 0.00000 0.08772 0.08776 -2.80754 D40 1.04480 -0.00096 0.00000 -0.02174 -0.02116 1.02364 D41 2.98451 0.00117 0.00000 -0.03347 -0.03336 2.95114 D42 -0.38775 0.00256 0.00000 -0.12953 -0.12905 -0.51680 D43 -1.93527 -0.00169 0.00000 0.01246 0.01272 -1.92255 D44 0.00444 0.00043 0.00000 0.00073 0.00052 0.00496 D45 2.91537 0.00182 0.00000 -0.09533 -0.09517 2.82020 D46 1.99701 0.00012 0.00000 0.09942 0.09894 2.09595 D47 -1.35670 0.00139 0.00000 0.00976 0.00920 -1.34749 Item Value Threshold Converged? Maximum Force 0.019360 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.124053 0.001800 NO RMS Displacement 0.029870 0.001200 NO Predicted change in Energy= 6.762013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118247 -0.175701 0.020303 2 1 0 -0.365869 0.355516 -0.890123 3 1 0 0.254810 0.459901 0.812154 4 6 0 0.079511 -1.523063 0.022580 5 1 0 0.649727 -2.011911 0.803176 6 1 0 0.013570 -2.098197 -0.893804 7 6 0 -2.627860 -1.971800 -0.034132 8 6 0 -2.856996 -0.556546 -0.045265 9 1 0 -3.112817 -2.564464 -0.809400 10 1 0 -3.500413 -0.159725 -0.830620 11 6 0 -2.128164 0.278449 0.744057 12 1 0 -2.167392 1.352722 0.621233 13 1 0 -1.714302 -0.029384 1.698052 14 6 0 -1.666759 -2.519393 0.761133 15 1 0 -1.378002 -3.558494 0.662462 16 1 0 -1.378644 -2.087367 1.713791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082767 0.000000 3 H 1.081753 1.814907 0.000000 4 C 1.361799 2.135520 2.141565 0.000000 5 H 2.138771 3.082760 2.503177 1.083259 0.000000 6 H 2.132829 2.482880 3.084211 1.083922 1.814355 7 C 3.086598 3.356445 3.865120 2.744893 3.383086 8 C 2.765879 2.784126 3.384032 3.092221 3.890379 9 H 3.919444 4.009803 4.808028 3.459431 4.130672 10 H 3.487602 3.177165 4.145400 3.924601 4.829445 11 C 2.183995 2.404614 2.390842 2.939353 3.600822 12 H 2.626059 2.554232 2.588560 3.698255 4.392040 13 H 2.320267 2.943649 2.213959 2.873334 3.212452 14 C 2.905101 3.561470 3.545593 2.141867 2.371796 15 H 3.666420 4.330636 4.340044 2.583946 2.554096 16 H 2.847976 3.711302 3.157482 2.303226 2.224680 6 7 8 9 10 6 H 0.000000 7 C 2.780677 0.000000 8 C 3.367025 1.433726 0.000000 9 H 3.162091 1.089713 2.163580 0.000000 10 H 4.013694 2.163182 1.090061 2.435867 0.000000 11 C 3.594170 2.432877 1.360677 3.385989 2.134167 12 H 4.354397 3.419646 2.136604 4.276082 2.484415 13 H 3.739418 2.758266 2.150070 3.830116 3.098606 14 C 2.395773 1.362357 2.433045 2.135342 3.385852 15 H 2.547725 2.136582 3.420525 2.482751 4.276160 16 H 2.955998 2.151541 2.761017 3.098624 3.832979 11 12 13 14 15 11 C 0.000000 12 H 1.081983 0.000000 13 H 1.084504 1.809708 0.000000 14 C 2.835684 3.906850 2.660869 0.000000 15 H 3.910439 4.974422 3.693259 1.082981 0.000000 16 H 2.664442 3.694593 2.085236 1.084995 1.808178 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 -1.429086 -0.796053 -0.248452 2 1 0 -1.208604 -1.345065 -1.155292 3 1 0 -1.854158 -1.402627 0.539947 4 6 0 -1.533081 0.561768 -0.250221 5 1 0 -2.076834 1.090570 0.523181 6 1 0 -1.417153 1.129016 -1.166561 7 6 0 1.199331 0.821882 -0.276705 8 6 0 1.330026 -0.605859 -0.283344 9 1 0 1.732867 1.377909 -1.047191 10 1 0 1.953225 -1.047932 -1.060794 11 6 0 0.536277 -1.386723 0.498741 12 1 0 0.502401 -2.461391 0.377803 13 1 0 0.134004 -1.048959 1.447552 14 6 0 0.269560 1.436379 0.506836 15 1 0 0.054581 2.492766 0.403500 16 1 0 -0.058494 1.027353 1.456727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3938088 3.7866261 2.4113984 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 143.7724257868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 0.000763 0.005829 0.034495 Ang= 4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111507490085 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0053 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=3.42D-01 Max=3.18D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.09D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.09D-03 Max=3.42D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.02D-03 Max=8.68D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.63D-04 Max=8.85D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.45D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.53D-06 Max=8.24D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.45D-06 Max=1.33D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.06D-07 Max=1.14D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.98D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 52.05 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. Calling FoFJK, ICntrl= 100127 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 0.012755055 0.000627271 -0.005341755 2 1 -0.001574083 0.000267900 0.000261748 3 1 -0.000512923 0.000044958 0.000661739 4 6 0.015492256 0.004300223 -0.006600574 5 1 -0.001214157 -0.000428461 0.000888537 6 1 -0.001867858 -0.000890979 0.000436126 7 6 -0.000847685 0.004132226 -0.002364345 8 6 0.000301848 -0.004195477 -0.002453724 9 1 -0.000265944 0.000136691 0.000025457 10 1 -0.000174106 -0.000217878 0.000004616 11 6 -0.011632597 0.005434864 0.006544603 12 1 -0.000293734 0.000147103 0.000304303 13 1 0.000455255 -0.000214766 0.000071991 14 6 -0.010659894 -0.009627058 0.007284486 15 1 -0.000101213 -0.000114377 0.000053324 16 1 0.000139780 0.000597760 0.000223470 ------------------------------------------------------------------- Cartesian Forces: Max 0.015492256 RMS 0.004607901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011179478 RMS 0.001781244 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04122 0.00175 0.00656 0.00912 0.00928 Eigenvalues --- 0.01211 0.01369 0.01538 0.01752 0.01922 Eigenvalues --- 0.02104 0.02441 0.02516 0.02689 0.03137 Eigenvalues --- 0.03545 0.04193 0.04362 0.04617 0.05557 Eigenvalues --- 0.05948 0.06079 0.06684 0.08126 0.09217 Eigenvalues --- 0.10729 0.10919 0.12230 0.21702 0.22558 Eigenvalues --- 0.25037 0.26050 0.26457 0.27058 0.27219 Eigenvalues --- 0.27290 0.27689 0.27895 0.40022 0.59077 Eigenvalues --- 0.60835 0.67785 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 D42 1 0.56954 0.50266 -0.23215 -0.20042 0.18451 A29 D45 D6 D1 R5 1 0.16762 0.15564 -0.15081 0.14751 0.13416 RFO step: Lambda0=4.628498392D-03 Lambda=-8.88433070D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02341462 RMS(Int)= 0.00099353 Iteration 2 RMS(Cart)= 0.00069499 RMS(Int)= 0.00057302 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00057302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04613 0.00027 0.00000 0.00070 0.00070 2.04683 R2 2.04422 -0.00017 0.00000 0.00145 0.00135 2.04556 R3 2.57343 0.00338 0.00000 0.03990 0.03982 2.61325 R4 4.12715 0.00893 0.00000 -0.15633 -0.15635 3.97081 R5 4.38467 0.00273 0.00000 0.01545 0.01480 4.39947 R6 4.18378 0.00117 0.00000 0.10580 0.10604 4.28982 R7 2.04706 0.00019 0.00000 0.00062 0.00062 2.04769 R8 2.04832 0.00022 0.00000 0.00019 0.00019 2.04850 R9 4.04754 0.01118 0.00000 -0.11959 -0.11944 3.92810 R10 4.35247 0.00298 0.00000 0.03872 0.03817 4.39064 R11 2.70935 -0.00141 0.00000 -0.04759 -0.04751 2.66184 R12 2.05926 0.00003 0.00000 -0.00045 -0.00045 2.05881 R13 2.57448 0.00310 0.00000 0.03544 0.03552 2.61001 R14 2.05992 0.00002 0.00000 -0.00059 -0.00059 2.05933 R15 2.57131 0.00337 0.00000 0.03568 0.03567 2.60698 R16 2.04465 0.00012 0.00000 0.00032 0.00032 2.04497 R17 2.04942 0.00016 0.00000 0.00060 0.00156 2.05098 R18 2.04654 0.00008 0.00000 -0.00046 -0.00046 2.04608 R19 2.05034 -0.00025 0.00000 0.00144 0.00231 2.05265 A1 1.98898 -0.00009 0.00000 0.00504 0.00296 1.99193 A2 2.11768 -0.00018 0.00000 -0.01227 -0.01350 2.10418 A3 1.53695 -0.00005 0.00000 0.03955 0.04048 1.57743 A4 2.00396 -0.00058 0.00000 0.04443 0.04404 2.04800 A5 2.12944 0.00063 0.00000 -0.01959 -0.02035 2.10908 A6 1.52339 -0.00064 0.00000 0.04457 0.04449 1.56788 A7 1.91647 -0.00044 0.00000 0.00188 0.00183 1.91830 A8 1.73258 0.00024 0.00000 -0.00770 -0.00709 1.72549 A9 2.12250 0.00065 0.00000 -0.01664 -0.01700 2.10549 A10 2.11149 -0.00005 0.00000 -0.01054 -0.01118 2.10031 A11 1.92028 -0.00097 0.00000 0.00057 0.00044 1.92073 A12 1.72308 -0.00017 0.00000 -0.00391 -0.00349 1.71960 A13 1.98427 -0.00013 0.00000 0.00563 0.00467 1.98894 A14 1.54156 -0.00021 0.00000 0.03423 0.03410 1.57566 A15 1.25935 -0.00009 0.00000 0.03450 0.03503 1.29438 A16 1.56590 -0.00006 0.00000 0.02514 0.02586 1.59176 A17 2.04010 -0.00074 0.00000 0.02598 0.02554 2.06565 A18 2.04903 -0.00039 0.00000 0.01913 0.01915 2.06819 A19 2.11069 0.00063 0.00000 -0.00754 -0.00759 2.10311 A20 2.10673 -0.00007 0.00000 -0.01056 -0.01054 2.09619 A21 2.04797 -0.00042 0.00000 0.01932 0.01940 2.06737 A22 2.11256 0.00068 0.00000 -0.00802 -0.00816 2.10439 A23 2.10681 -0.00010 0.00000 -0.01064 -0.01058 2.09623 A24 1.74477 0.00107 0.00000 -0.00011 -0.00020 1.74457 A25 1.77441 0.00016 0.00000 0.00606 0.00603 1.78044 A26 2.12236 0.00014 0.00000 -0.01291 -0.01343 2.10893 A27 2.14184 0.00049 0.00000 -0.01328 -0.01504 2.12680 A28 1.97743 -0.00023 0.00000 0.00097 -0.00081 1.97662 A29 1.49542 0.00296 0.00000 -0.07943 -0.07894 1.41648 A30 1.75882 0.00083 0.00000 -0.00780 -0.00781 1.75100 A31 1.76962 0.00022 0.00000 0.01024 0.01021 1.77983 A32 2.11832 0.00027 0.00000 -0.01141 -0.01186 2.10646 A33 2.14103 0.00054 0.00000 -0.01711 -0.01827 2.12276 A34 1.97278 -0.00002 0.00000 0.00344 0.00171 1.97449 D1 2.76007 0.00117 0.00000 -0.07618 -0.07582 2.68425 D2 0.02173 -0.00022 0.00000 -0.01335 -0.01325 0.00849 D3 -1.76342 0.00055 0.00000 -0.04038 -0.04069 -1.80411 D4 -2.22527 0.00096 0.00000 -0.03777 -0.03695 -2.26221 D5 -0.03696 -0.00009 0.00000 0.01793 0.01784 -0.01912 D6 -2.77530 -0.00148 0.00000 0.08076 0.08041 -2.69488 D7 1.72273 -0.00072 0.00000 0.05373 0.05298 1.77571 D8 1.26089 -0.00031 0.00000 0.05634 0.05672 1.31760 D9 -1.77423 0.00073 0.00000 -0.03074 -0.02998 -1.80421 D10 1.77062 -0.00066 0.00000 0.03208 0.03259 1.80321 D11 -0.01454 0.00011 0.00000 0.00506 0.00515 -0.00939 D12 -0.47639 0.00052 0.00000 0.00766 0.00889 -0.46749 D13 -1.31221 0.00049 0.00000 -0.03137 -0.03191 -1.34412 D14 2.23264 -0.00090 0.00000 0.03145 0.03067 2.26330 D15 0.44748 -0.00013 0.00000 0.00443 0.00323 0.45071 D16 -0.01436 0.00028 0.00000 0.00703 0.00697 -0.00740 D17 1.25754 0.00065 0.00000 -0.01293 -0.01352 1.24402 D18 -0.93145 0.00004 0.00000 -0.00110 -0.00106 -0.93251 D19 -3.03416 0.00060 0.00000 -0.01313 -0.01309 -3.04724 D20 1.06004 -0.00001 0.00000 -0.00130 -0.00063 1.05941 D21 -0.88470 0.00094 0.00000 -0.01612 -0.01631 -0.90101 D22 -3.07368 0.00033 0.00000 -0.00428 -0.00386 -3.07754 D23 0.89202 0.00076 0.00000 -0.03336 -0.03369 0.85833 D24 0.91188 -0.00104 0.00000 0.00578 0.00592 0.91780 D25 3.10006 -0.00035 0.00000 -0.00575 -0.00617 3.09389 D26 3.06198 -0.00062 0.00000 0.00212 0.00209 3.06408 D27 -1.03303 0.00008 0.00000 -0.00942 -0.00999 -1.04302 D28 -1.23658 -0.00074 0.00000 0.00627 0.00663 -1.22995 D29 0.95159 -0.00005 0.00000 -0.00526 -0.00545 0.94614 D30 -0.00284 0.00002 0.00000 0.00189 0.00190 -0.00094 D31 -2.95539 -0.00093 0.00000 -0.00091 -0.00095 -2.95634 D32 2.94460 0.00096 0.00000 0.00672 0.00681 2.95141 D33 -0.00794 0.00001 0.00000 0.00392 0.00396 -0.00398 D34 -1.03853 0.00045 0.00000 -0.00310 -0.00315 -1.04167 D35 -2.96849 -0.00054 0.00000 -0.00532 -0.00521 -2.97370 D36 0.53462 -0.00322 0.00000 0.07983 0.07973 0.61435 D37 1.90250 0.00139 0.00000 0.00519 0.00514 1.90765 D38 -0.02746 0.00039 0.00000 0.00297 0.00308 -0.02438 D39 -2.80754 -0.00229 0.00000 0.08812 0.08802 -2.71952 D40 1.02364 -0.00001 0.00000 0.00915 0.00930 1.03294 D41 2.95114 0.00102 0.00000 0.01123 0.01107 2.96222 D42 -0.51680 0.00250 0.00000 -0.08491 -0.08479 -0.60159 D43 -1.92255 -0.00096 0.00000 0.00302 0.00317 -1.91938 D44 0.00496 0.00006 0.00000 0.00511 0.00494 0.00990 D45 2.82020 0.00155 0.00000 -0.09104 -0.09092 2.72928 D46 2.09595 -0.00096 0.00000 0.04948 0.04946 2.14541 D47 -1.34749 0.00047 0.00000 -0.04157 -0.04170 -1.38919 Item Value Threshold Converged? Maximum Force 0.011179 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.085690 0.001800 NO RMS Displacement 0.023357 0.001200 NO Predicted change in Energy= 2.086606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163593 -0.167036 0.022822 2 1 0 -0.384286 0.353400 -0.901098 3 1 0 0.263775 0.461504 0.793554 4 6 0 0.043196 -1.534351 0.027522 5 1 0 0.652300 -1.998056 0.794422 6 1 0 -0.005928 -2.098745 -0.896681 7 6 0 -2.616057 -1.959004 -0.047263 8 6 0 -2.838213 -0.568087 -0.057332 9 1 0 -3.097257 -2.567827 -0.811947 10 1 0 -3.482954 -0.150893 -0.830518 11 6 0 -2.088648 0.268033 0.744053 12 1 0 -2.136962 1.342327 0.623172 13 1 0 -1.744452 -0.037482 1.726975 14 6 0 -1.640442 -2.507192 0.762215 15 1 0 -1.359995 -3.548185 0.662170 16 1 0 -1.418331 -2.097864 1.743533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083138 0.000000 3 H 1.082466 1.817558 0.000000 4 C 1.382872 2.146784 2.149162 0.000000 5 H 2.147948 3.078741 2.490057 1.083589 0.000000 6 H 2.145191 2.481167 3.079692 1.084022 1.817479 7 C 3.038198 3.325215 3.854772 2.693985 3.375221 8 C 2.705709 2.753695 3.377336 3.040294 3.867037 9 H 3.881627 3.987697 4.801148 3.411045 4.118767 10 H 3.427333 3.140229 4.129240 3.883803 4.811732 11 C 2.101260 2.370371 2.360884 2.882146 3.556753 12 H 2.555931 2.524529 2.562892 3.658301 4.355166 13 H 2.328097 2.984896 2.270074 2.885211 3.233872 14 C 2.864283 3.539425 3.527064 2.078661 2.348813 15 H 3.643118 4.314879 4.327989 2.535202 2.543565 16 H 2.874597 3.751269 3.206603 2.323425 2.279975 6 7 8 9 10 6 H 0.000000 7 C 2.748420 0.000000 8 C 3.327050 1.408583 0.000000 9 H 3.127865 1.089478 2.153023 0.000000 10 H 3.986003 2.152734 1.089752 2.447586 0.000000 11 C 3.554063 2.421578 1.379552 3.388294 2.144496 12 H 4.323452 3.402618 2.145815 4.274464 2.480850 13 H 3.762292 2.756785 2.159076 3.831300 3.094515 14 C 2.364403 1.381155 2.422074 2.145688 3.388775 15 H 2.522774 2.146272 3.403497 2.480364 4.275121 16 H 2.994263 2.158884 2.756700 3.093564 3.831332 11 12 13 14 15 11 C 0.000000 12 H 1.082153 0.000000 13 H 1.085332 1.810060 0.000000 14 C 2.811244 3.883898 2.653498 0.000000 15 H 3.886021 4.952000 3.688720 1.082739 0.000000 16 H 2.654384 3.688707 2.086098 1.086217 1.810021 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 -1.402839 -0.769366 -0.254060 2 1 0 -1.215869 -1.312084 -1.172585 3 1 0 -1.903976 -1.350716 0.509239 4 6 0 -1.476057 0.611565 -0.255767 5 1 0 -2.052003 1.134913 0.498261 6 1 0 -1.354567 1.165192 -1.179802 7 6 0 1.212796 0.776101 -0.279209 8 6 0 1.299120 -0.629830 -0.282529 9 1 0 1.765472 1.332630 -1.035374 10 1 0 1.915162 -1.110365 -1.042224 11 6 0 0.456635 -1.386430 0.505468 12 1 0 0.402827 -2.460777 0.387408 13 1 0 0.124778 -1.045431 1.480935 14 6 0 0.279510 1.419225 0.510068 15 1 0 0.103360 2.482136 0.402758 16 1 0 -0.000179 1.036911 1.487554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4183600 3.9119726 2.4778522 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 144.3012737612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.000631 0.004067 0.013727 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112591525731 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0054 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=3.51D-01 Max=3.98D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.14D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.63D-03 Max=3.38D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.57D-04 Max=8.62D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.89D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.67D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.77D-06 Max=8.31D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.71D-06 Max=1.72D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.35D-07 Max=1.89D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=3.46D-08 Max=1.82D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=4.11D-09 Max=2.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.76 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. Calling FoFJK, ICntrl= 100127 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 -0.006809976 0.007720744 0.002109059 2 1 0.000584519 0.000116930 -0.000498120 3 1 0.000957479 0.000161615 -0.000068058 4 6 -0.003356434 -0.009203206 0.002054031 5 1 0.000675577 0.000139646 -0.000091128 6 1 0.000497735 0.000041540 -0.000384829 7 6 -0.004430272 0.005372478 -0.003514758 8 6 -0.002761485 -0.006746955 -0.003621920 9 1 -0.000414076 -0.000095313 0.000280500 10 1 -0.000408928 -0.000041651 0.000272831 11 6 0.008846552 0.002585174 0.000958786 12 1 -0.000290913 0.000178791 0.000211712 13 1 -0.000803097 -0.000072758 0.000644142 14 6 0.008550279 0.000181042 0.001075013 15 1 -0.000163337 -0.000175568 0.000115936 16 1 -0.000673621 -0.000162510 0.000456803 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203206 RMS 0.003236538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006978914 RMS 0.001302853 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.10401 0.00166 0.00543 0.00780 0.01039 Eigenvalues --- 0.01226 0.01565 0.01694 0.01977 0.02120 Eigenvalues --- 0.02158 0.02511 0.02596 0.02981 0.03229 Eigenvalues --- 0.04056 0.04446 0.04648 0.04854 0.05675 Eigenvalues --- 0.06097 0.06233 0.07008 0.08456 0.10156 Eigenvalues --- 0.10861 0.10954 0.12518 0.21514 0.22297 Eigenvalues --- 0.24894 0.25995 0.26496 0.26990 0.27090 Eigenvalues --- 0.27196 0.27710 0.27827 0.39894 0.54326 Eigenvalues --- 0.55822 0.63988 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 A29 1 0.57200 0.50778 -0.20912 -0.19381 0.16892 R3 R11 D42 R13 D45 1 -0.16384 0.16227 0.16183 -0.14961 0.14755 RFO step: Lambda0=7.810957669D-04 Lambda=-2.67143412D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00797092 RMS(Int)= 0.00008565 Iteration 2 RMS(Cart)= 0.00007278 RMS(Int)= 0.00005365 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04683 0.00036 0.00000 0.00043 0.00043 2.04726 R2 2.04556 0.00057 0.00000 0.00070 0.00070 2.04627 R3 2.61325 0.00698 0.00000 -0.00183 -0.00184 2.61141 R4 3.97081 -0.00362 0.00000 0.02144 0.02144 3.99224 R5 4.39947 -0.00087 0.00000 0.00768 0.00766 4.40712 R6 4.28982 0.00003 0.00000 0.00923 0.00923 4.29905 R7 2.04769 0.00026 0.00000 -0.00161 -0.00161 2.04607 R8 2.04850 0.00028 0.00000 -0.00142 -0.00142 2.04709 R9 3.92810 -0.00380 0.00000 0.06671 0.06674 3.99484 R10 4.39064 -0.00051 0.00000 0.01821 0.01816 4.40880 R11 2.66184 -0.00302 0.00000 0.00435 0.00436 2.66619 R12 2.05881 0.00004 0.00000 0.00037 0.00037 2.05918 R13 2.61001 0.00591 0.00000 -0.00255 -0.00256 2.60745 R14 2.05933 0.00003 0.00000 -0.00019 -0.00019 2.05914 R15 2.60698 0.00622 0.00000 0.00077 0.00078 2.60776 R16 2.04497 0.00017 0.00000 -0.00035 -0.00035 2.04462 R17 2.05098 0.00029 0.00000 0.00046 0.00048 2.05146 R18 2.04608 0.00012 0.00000 -0.00159 -0.00159 2.04449 R19 2.05265 0.00038 0.00000 -0.00139 -0.00133 2.05132 A1 1.99193 0.00006 0.00000 0.00124 0.00122 1.99315 A2 2.10418 -0.00002 0.00000 0.00135 0.00134 2.10553 A3 1.57743 0.00016 0.00000 -0.00477 -0.00475 1.57267 A4 2.04800 0.00039 0.00000 -0.00437 -0.00439 2.04361 A5 2.10908 -0.00023 0.00000 0.00071 0.00070 2.10978 A6 1.56788 0.00040 0.00000 -0.00320 -0.00319 1.56470 A7 1.91830 -0.00007 0.00000 -0.00002 -0.00004 1.91826 A8 1.72549 -0.00030 0.00000 -0.00371 -0.00371 1.72178 A9 2.10549 -0.00019 0.00000 0.00490 0.00475 2.11024 A10 2.10031 0.00001 0.00000 0.00559 0.00538 2.10569 A11 1.92073 -0.00006 0.00000 -0.00312 -0.00314 1.91759 A12 1.71960 -0.00029 0.00000 0.00081 0.00088 1.72048 A13 1.98894 0.00004 0.00000 0.00446 0.00417 1.99311 A14 1.57566 0.00029 0.00000 -0.01220 -0.01217 1.56349 A15 1.29438 0.00028 0.00000 -0.01217 -0.01217 1.28221 A16 1.59176 0.00011 0.00000 -0.01878 -0.01869 1.57307 A17 2.06565 0.00032 0.00000 -0.02166 -0.02167 2.04397 A18 2.06819 -0.00017 0.00000 -0.00255 -0.00256 2.06563 A19 2.10311 0.00021 0.00000 0.00350 0.00348 2.10658 A20 2.09619 -0.00002 0.00000 0.00064 0.00063 2.09683 A21 2.06737 -0.00013 0.00000 -0.00169 -0.00171 2.06566 A22 2.10439 0.00015 0.00000 0.00216 0.00217 2.10656 A23 2.09623 0.00001 0.00000 0.00059 0.00057 2.09680 A24 1.74457 -0.00043 0.00000 0.00000 0.00000 1.74457 A25 1.78044 0.00012 0.00000 0.00081 0.00080 1.78124 A26 2.10893 0.00013 0.00000 0.00188 0.00187 2.11080 A27 2.12680 -0.00049 0.00000 -0.00177 -0.00177 2.12503 A28 1.97662 0.00002 0.00000 0.00186 0.00185 1.97847 A29 1.41648 -0.00120 0.00000 0.00266 0.00266 1.41914 A30 1.75100 -0.00039 0.00000 -0.00729 -0.00729 1.74371 A31 1.77983 0.00012 0.00000 0.00069 0.00070 1.78053 A32 2.10646 0.00003 0.00000 0.00475 0.00468 2.11114 A33 2.12276 -0.00053 0.00000 0.00290 0.00271 2.12547 A34 1.97449 0.00002 0.00000 0.00414 0.00394 1.97843 D1 2.68425 -0.00038 0.00000 0.02863 0.02865 2.71291 D2 0.00849 -0.00005 0.00000 -0.00963 -0.00966 -0.00117 D3 -1.80411 -0.00015 0.00000 0.01348 0.01345 -1.79066 D4 -2.26221 -0.00022 0.00000 0.01501 0.01504 -2.24717 D5 -0.01912 0.00010 0.00000 0.01954 0.01956 0.00045 D6 -2.69488 0.00043 0.00000 -0.01871 -0.01875 -2.71363 D7 1.77571 0.00033 0.00000 0.00440 0.00436 1.78007 D8 1.31760 0.00026 0.00000 0.00592 0.00595 1.32356 D9 -1.80421 -0.00024 0.00000 0.02326 0.02328 -1.78093 D10 1.80321 0.00009 0.00000 -0.01500 -0.01503 1.78818 D11 -0.00939 -0.00001 0.00000 0.00811 0.00808 -0.00131 D12 -0.46749 -0.00008 0.00000 0.00963 0.00967 -0.45782 D13 -1.34412 -0.00013 0.00000 0.02036 0.02037 -1.32374 D14 2.26330 0.00020 0.00000 -0.01789 -0.01794 2.24536 D15 0.45071 0.00010 0.00000 0.00522 0.00517 0.45588 D16 -0.00740 0.00002 0.00000 0.00674 0.00676 -0.00063 D17 1.24402 0.00000 0.00000 -0.00750 -0.00751 1.23651 D18 -0.93251 -0.00003 0.00000 -0.00983 -0.00983 -0.94234 D19 -3.04724 0.00006 0.00000 -0.00628 -0.00628 -3.05353 D20 1.05941 0.00004 0.00000 -0.00861 -0.00860 1.05081 D21 -0.90101 -0.00003 0.00000 -0.00689 -0.00690 -0.90791 D22 -3.07754 -0.00006 0.00000 -0.00922 -0.00922 -3.08676 D23 0.85833 -0.00046 0.00000 0.01123 0.01123 0.86956 D24 0.91780 0.00010 0.00000 -0.00766 -0.00761 0.91019 D25 3.09389 0.00003 0.00000 -0.00504 -0.00506 3.08883 D26 3.06408 0.00001 0.00000 -0.00841 -0.00843 3.05564 D27 -1.04302 -0.00007 0.00000 -0.00580 -0.00588 -1.04890 D28 -1.22995 0.00005 0.00000 -0.00453 -0.00448 -1.23443 D29 0.94614 -0.00002 0.00000 -0.00192 -0.00193 0.94421 D30 -0.00094 0.00002 0.00000 0.00106 0.00106 0.00012 D31 -2.95634 -0.00012 0.00000 -0.00539 -0.00538 -2.96172 D32 2.95141 0.00016 0.00000 0.01062 0.01061 2.96202 D33 -0.00398 0.00002 0.00000 0.00417 0.00416 0.00018 D34 -1.04167 -0.00035 0.00000 0.00093 0.00090 -1.04077 D35 -2.97370 -0.00024 0.00000 0.00321 0.00323 -2.97047 D36 0.61435 0.00103 0.00000 -0.02920 -0.02921 0.58513 D37 1.90765 -0.00022 0.00000 0.01030 0.01028 1.91793 D38 -0.02438 -0.00011 0.00000 0.01258 0.01260 -0.01177 D39 -2.71952 0.00116 0.00000 -0.01983 -0.01984 -2.73935 D40 1.03294 0.00027 0.00000 0.00768 0.00768 1.04063 D41 2.96222 0.00017 0.00000 0.00945 0.00945 2.97166 D42 -0.60159 -0.00078 0.00000 0.01550 0.01550 -0.58609 D43 -1.91938 0.00015 0.00000 0.00136 0.00136 -1.91802 D44 0.00990 0.00005 0.00000 0.00313 0.00313 0.01302 D45 2.72928 -0.00091 0.00000 0.00918 0.00917 2.73845 D46 2.14541 0.00047 0.00000 -0.00202 -0.00203 2.14338 D47 -1.38919 -0.00038 0.00000 0.00370 0.00369 -1.38550 Item Value Threshold Converged? Maximum Force 0.006979 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.031873 0.001800 NO RMS Displacement 0.007991 0.001200 NO Predicted change in Energy= 2.590654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153985 -0.161166 0.017601 2 1 0 -0.384517 0.356049 -0.905992 3 1 0 0.268640 0.472249 0.787476 4 6 0 0.060063 -1.526363 0.025709 5 1 0 0.654390 -1.991531 0.802052 6 1 0 -0.000461 -2.100255 -0.891058 7 6 0 -2.619719 -1.961970 -0.048460 8 6 0 -2.838042 -0.568109 -0.058250 9 1 0 -3.105269 -2.567184 -0.813538 10 1 0 -3.483810 -0.150868 -0.830412 11 6 0 -2.090206 0.267753 0.745730 12 1 0 -2.141798 1.342408 0.631258 13 1 0 -1.739022 -0.044484 1.724341 14 6 0 -1.654125 -2.518032 0.765345 15 1 0 -1.373418 -3.558075 0.665283 16 1 0 -1.416565 -2.099883 1.738512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083365 0.000000 3 H 1.082837 1.818777 0.000000 4 C 1.381899 2.146903 2.149010 0.000000 5 H 2.149203 3.083485 2.493839 1.082735 0.000000 6 H 2.146927 2.486192 3.083451 1.083271 1.818590 7 C 3.054030 3.332372 3.868699 2.715968 3.382904 8 C 2.715790 2.755453 3.383647 3.053573 3.868247 9 H 3.897408 3.994537 4.815045 3.436127 4.132377 10 H 3.436127 3.141385 4.133609 3.896661 4.814321 11 C 2.112604 2.375996 2.368062 2.891528 3.555327 12 H 2.566848 2.534577 2.567448 3.666705 4.354652 13 H 2.332149 2.985593 2.274959 2.884098 3.220254 14 C 2.892120 3.558878 3.555179 2.113979 2.368078 15 H 3.666810 4.332112 4.353711 2.567445 2.566081 16 H 2.883447 3.753682 3.218734 2.333034 2.275424 6 7 8 9 10 6 H 0.000000 7 C 2.754924 0.000000 8 C 3.330601 1.410889 0.000000 9 H 3.140679 1.089672 2.153641 0.000000 10 H 3.992181 2.153646 1.089652 2.445845 0.000000 11 C 3.557186 2.425446 1.379967 3.390949 2.145134 12 H 4.330669 3.407248 2.147150 4.277922 2.483415 13 H 3.753545 2.755939 2.158624 3.830335 3.095539 14 C 2.377565 1.379803 2.425318 2.145019 3.390819 15 H 2.536227 2.147149 3.407128 2.483562 4.277840 16 H 2.986635 2.158673 2.755953 3.095650 3.830343 11 12 13 14 15 11 C 0.000000 12 H 1.081965 0.000000 13 H 1.085588 1.811223 0.000000 14 C 2.819778 3.893430 2.654301 0.000000 15 H 3.893227 4.960474 3.687898 1.081896 0.000000 16 H 2.654262 3.687999 2.080587 1.085512 1.811079 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 -1.457395 -0.687284 -0.253509 2 1 0 -1.296251 -1.240627 -1.170856 3 1 0 -1.987019 -1.240981 0.511640 4 6 0 -1.453749 0.694609 -0.254751 5 1 0 -1.979901 1.252846 0.509350 6 1 0 -1.288644 1.245552 -1.172727 7 6 0 1.262043 0.702241 -0.284799 8 6 0 1.258128 -0.708642 -0.285046 9 1 0 1.849274 1.218213 -1.043956 10 1 0 1.842556 -1.227623 -1.044285 11 6 0 0.374944 -1.410808 0.509472 12 1 0 0.258407 -2.480931 0.400375 13 1 0 0.061478 -1.040504 1.480613 14 6 0 0.383025 1.408959 0.510019 15 1 0 0.271377 2.479525 0.400833 16 1 0 0.066744 1.040076 1.480703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002366 3.8688903 2.4571332 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 144.0626644375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.001118 -0.001505 0.030466 Ang= 3.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859377544 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.19D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.87D-03 Max=3.21D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.31D-04 Max=8.83D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.64D-07 Max=2.81D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.08D-08 Max=9.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.63D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.51 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. Calling FoFJK, ICntrl= 100127 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 -0.000337189 0.000361203 0.000107620 2 1 0.000046073 -0.000001692 -0.000025601 3 1 0.000053249 0.000007256 -0.000016306 4 6 -0.000290269 -0.000435405 0.000168366 5 1 0.000087452 0.000020162 0.000005765 6 1 0.000030376 0.000000278 -0.000046745 7 6 -0.000220665 0.000259231 -0.000179818 8 6 -0.000084731 -0.000257309 -0.000131833 9 1 -0.000029397 -0.000008494 0.000024123 10 1 -0.000027318 0.000001866 0.000021851 11 6 0.000387356 0.000074514 0.000000655 12 1 -0.000009322 0.000002144 0.000007982 13 1 -0.000045643 -0.000001282 0.000026668 14 6 0.000538961 0.000019632 -0.000024137 15 1 -0.000045670 -0.000046137 0.000018773 16 1 -0.000053263 0.000004032 0.000042637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538961 RMS 0.000163046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309705 RMS 0.000062133 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09161 0.00167 0.00608 0.00758 0.01019 Eigenvalues --- 0.01227 0.01522 0.01651 0.01872 0.02043 Eigenvalues --- 0.02119 0.02497 0.02572 0.02895 0.03177 Eigenvalues --- 0.03915 0.04344 0.04550 0.04736 0.05586 Eigenvalues --- 0.06037 0.06115 0.06931 0.08349 0.09947 Eigenvalues --- 0.10830 0.10934 0.12418 0.21562 0.22359 Eigenvalues --- 0.24864 0.26008 0.26487 0.26989 0.27079 Eigenvalues --- 0.27205 0.27701 0.27827 0.39962 0.54326 Eigenvalues --- 0.55777 0.63913 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 A29 1 0.57016 0.51336 -0.21196 -0.19358 0.17087 D42 R11 R3 D45 R5 1 0.16600 0.15577 -0.15343 0.14906 0.13936 RFO step: Lambda0=2.368209968D-06 Lambda=-7.68529934D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074086 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04726 0.00001 0.00000 -0.00007 -0.00007 2.04720 R2 2.04627 0.00002 0.00000 -0.00008 -0.00008 2.04619 R3 2.61141 0.00031 0.00000 -0.00027 -0.00027 2.61114 R4 3.99224 -0.00018 0.00000 0.00403 0.00403 3.99627 R5 4.40712 -0.00005 0.00000 0.00126 0.00126 4.40839 R6 4.29905 0.00001 0.00000 0.00081 0.00081 4.29986 R7 2.04607 0.00004 0.00000 0.00012 0.00012 2.04619 R8 2.04709 0.00004 0.00000 0.00011 0.00011 2.04720 R9 3.99484 -0.00023 0.00000 0.00139 0.00139 3.99623 R10 4.40880 -0.00003 0.00000 -0.00041 -0.00041 4.40838 R11 2.66619 -0.00012 0.00000 0.00041 0.00041 2.66660 R12 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R13 2.60745 0.00030 0.00000 -0.00007 -0.00007 2.60738 R14 2.05914 0.00000 0.00000 0.00003 0.00003 2.05918 R15 2.60776 0.00022 0.00000 -0.00038 -0.00038 2.60738 R16 2.04462 0.00000 0.00000 -0.00008 -0.00008 2.04453 R17 2.05146 0.00001 0.00000 -0.00006 -0.00006 2.05141 R18 2.04449 0.00003 0.00000 0.00005 0.00005 2.04454 R19 2.05132 0.00004 0.00000 0.00009 0.00009 2.05141 A1 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A2 2.10553 0.00000 0.00000 0.00022 0.00022 2.10574 A3 1.57267 0.00001 0.00000 -0.00059 -0.00059 1.57208 A4 2.04361 0.00002 0.00000 -0.00065 -0.00065 2.04296 A5 2.10978 -0.00001 0.00000 0.00035 0.00035 2.11013 A6 1.56470 0.00003 0.00000 -0.00069 -0.00069 1.56401 A7 1.91826 -0.00001 0.00000 -0.00036 -0.00036 1.91790 A8 1.72178 -0.00002 0.00000 -0.00064 -0.00064 1.72113 A9 2.11024 -0.00002 0.00000 -0.00012 -0.00012 2.11013 A10 2.10569 -0.00001 0.00000 0.00004 0.00004 2.10574 A11 1.91759 0.00001 0.00000 0.00031 0.00031 1.91790 A12 1.72048 -0.00001 0.00000 0.00064 0.00064 1.72112 A13 1.99311 0.00001 0.00000 0.00013 0.00013 1.99325 A14 1.56349 0.00002 0.00000 0.00051 0.00051 1.56401 A15 1.28221 0.00002 0.00000 0.00014 0.00014 1.28236 A16 1.57307 0.00000 0.00000 -0.00098 -0.00098 1.57210 A17 2.04397 0.00002 0.00000 -0.00099 -0.00099 2.04298 A18 2.06563 0.00000 0.00000 -0.00017 -0.00017 2.06545 A19 2.10658 0.00001 0.00000 0.00026 0.00026 2.10684 A20 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A21 2.06566 -0.00001 0.00000 -0.00021 -0.00021 2.06545 A22 2.10656 0.00002 0.00000 0.00028 0.00028 2.10684 A23 2.09680 -0.00001 0.00000 0.00005 0.00005 2.09686 A24 1.74457 -0.00002 0.00000 -0.00056 -0.00056 1.74401 A25 1.78124 0.00001 0.00000 0.00010 0.00010 1.78134 A26 2.11080 0.00000 0.00000 0.00033 0.00033 2.11113 A27 2.12503 -0.00002 0.00000 0.00018 0.00018 2.12521 A28 1.97847 0.00000 0.00000 0.00015 0.00014 1.97862 A29 1.41914 -0.00006 0.00000 0.00081 0.00081 1.41995 A30 1.74371 -0.00003 0.00000 0.00030 0.00030 1.74401 A31 1.78053 0.00004 0.00000 0.00081 0.00081 1.78134 A32 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A33 2.12547 -0.00005 0.00000 -0.00027 -0.00027 2.12520 A34 1.97843 0.00002 0.00000 0.00018 0.00018 1.97862 D1 2.71291 -0.00004 0.00000 0.00138 0.00138 2.71428 D2 -0.00117 0.00000 0.00000 0.00118 0.00118 0.00001 D3 -1.79066 -0.00001 0.00000 0.00218 0.00218 -1.78847 D4 -2.24717 -0.00002 0.00000 0.00192 0.00192 -2.24525 D5 0.00045 -0.00001 0.00000 -0.00046 -0.00046 -0.00001 D6 -2.71363 0.00003 0.00000 -0.00065 -0.00065 -2.71429 D7 1.78007 0.00002 0.00000 0.00035 0.00035 1.78041 D8 1.32356 0.00002 0.00000 0.00008 0.00008 1.32364 D9 -1.78093 -0.00003 0.00000 0.00049 0.00049 -1.78044 D10 1.78818 0.00001 0.00000 0.00029 0.00029 1.78847 D11 -0.00131 0.00000 0.00000 0.00130 0.00130 -0.00001 D12 -0.45782 -0.00001 0.00000 0.00103 0.00103 -0.45679 D13 -1.32374 -0.00002 0.00000 0.00008 0.00008 -1.32366 D14 2.24536 0.00001 0.00000 -0.00011 -0.00011 2.24525 D15 0.45588 0.00001 0.00000 0.00089 0.00089 0.45677 D16 -0.00063 0.00000 0.00000 0.00062 0.00062 -0.00001 D17 1.23651 -0.00001 0.00000 -0.00101 -0.00101 1.23550 D18 -0.94234 0.00000 0.00000 -0.00119 -0.00119 -0.94353 D19 -3.05353 0.00000 0.00000 -0.00091 -0.00091 -3.05444 D20 1.05081 0.00000 0.00000 -0.00109 -0.00109 1.04972 D21 -0.90791 -0.00001 0.00000 -0.00091 -0.00091 -0.90881 D22 -3.08676 0.00000 0.00000 -0.00108 -0.00108 -3.08784 D23 0.86956 -0.00002 0.00000 0.00156 0.00156 0.87112 D24 0.91019 -0.00001 0.00000 -0.00135 -0.00135 0.90883 D25 3.08883 0.00000 0.00000 -0.00096 -0.00096 3.08786 D26 3.05564 -0.00002 0.00000 -0.00119 -0.00119 3.05446 D27 -1.04890 -0.00001 0.00000 -0.00080 -0.00080 -1.04970 D28 -1.23443 0.00000 0.00000 -0.00105 -0.00105 -1.23548 D29 0.94421 0.00000 0.00000 -0.00066 -0.00066 0.94355 D30 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D31 -2.96172 -0.00001 0.00000 -0.00089 -0.00089 -2.96261 D32 2.96202 0.00001 0.00000 0.00059 0.00059 2.96261 D33 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D34 -1.04077 -0.00001 0.00000 0.00008 0.00008 -1.04069 D35 -2.97047 -0.00004 0.00000 -0.00112 -0.00112 -2.97160 D36 0.58513 0.00007 0.00000 -0.00087 -0.00087 0.58426 D37 1.91793 0.00000 0.00000 0.00078 0.00078 1.91871 D38 -0.01177 -0.00003 0.00000 -0.00042 -0.00042 -0.01220 D39 -2.73935 0.00008 0.00000 -0.00017 -0.00017 -2.73952 D40 1.04063 0.00001 0.00000 0.00006 0.00006 1.04069 D41 2.97166 0.00000 0.00000 -0.00008 -0.00008 2.97159 D42 -0.58609 -0.00004 0.00000 0.00184 0.00184 -0.58425 D43 -1.91802 0.00000 0.00000 -0.00070 -0.00070 -1.91872 D44 0.01302 -0.00001 0.00000 -0.00084 -0.00084 0.01218 D45 2.73845 -0.00005 0.00000 0.00108 0.00108 2.73953 D46 2.14338 0.00002 0.00000 -0.00125 -0.00125 2.14213 D47 -1.38550 -0.00002 0.00000 0.00057 0.00057 -1.38493 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001932 0.001800 NO RMS Displacement 0.000741 0.001200 YES Predicted change in Energy= 7.998706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153001 -0.161251 0.017031 2 1 0 -0.384572 0.355298 -0.906633 3 1 0 0.268961 0.472930 0.786583 4 6 0 0.060966 -1.526310 0.026171 5 1 0 0.655161 -1.990857 0.803074 6 1 0 0.000444 -2.100960 -0.890192 7 6 0 -2.619748 -1.961866 -0.048753 8 6 0 -2.838271 -0.567814 -0.058094 9 1 0 -3.105740 -2.566801 -0.813766 10 1 0 -3.484480 -0.150654 -0.829957 11 6 0 -2.091088 0.268021 0.746176 12 1 0 -2.142699 1.342673 0.632105 13 1 0 -1.738634 -0.044699 1.724142 14 6 0 -1.654301 -2.518398 0.764845 15 1 0 -1.374394 -3.558699 0.664950 16 1 0 -1.416449 -2.100072 1.737916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082797 1.818771 0.000000 4 C 1.381758 2.146876 2.149059 0.000000 5 H 2.149058 3.083600 2.493927 1.082797 0.000000 6 H 2.146875 2.486304 3.083600 1.083331 1.818771 7 C 3.054731 3.331849 3.869194 2.716901 3.384003 8 C 2.716912 2.755502 3.384010 3.054733 3.869203 9 H 3.898149 3.994001 4.815568 3.437462 4.134036 10 H 3.437477 3.141861 4.134051 3.898150 4.815575 11 C 2.114735 2.377307 2.369272 2.892986 3.556353 12 H 2.568852 2.536461 2.568350 3.668019 4.355419 13 H 2.332818 2.985709 2.275388 2.883893 3.219651 14 C 2.892969 3.558676 3.556326 2.114715 2.369256 15 H 3.668004 4.332320 4.355393 2.568833 2.568326 16 H 2.883881 3.753299 3.219624 2.332816 2.275395 6 7 8 9 10 6 H 0.000000 7 C 2.755499 0.000000 8 C 3.331851 1.411106 0.000000 9 H 3.141851 1.089669 2.153725 0.000000 10 H 3.993997 2.153724 1.089669 2.445705 0.000000 11 C 3.558690 2.425652 1.379765 3.391040 2.145000 12 H 4.332327 3.407510 2.147127 4.278081 2.483551 13 H 3.753311 2.755912 2.158522 3.830268 3.095582 14 C 2.377307 1.379767 2.425652 2.145001 3.391040 15 H 2.536465 2.147127 3.407510 2.483550 4.278081 16 H 2.985723 2.158522 2.755911 3.095581 3.830268 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.085558 1.811247 0.000000 14 C 2.820507 3.894100 2.654533 0.000000 15 H 3.894102 4.961333 3.688191 1.081922 0.000000 16 H 2.654534 3.688191 2.080517 1.085558 1.811247 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 -1.456437 -0.690943 -0.254015 2 1 0 -1.292757 -1.243214 -1.171518 3 1 0 -1.983937 -1.247049 0.510797 4 6 0 -1.456496 0.690814 -0.254019 5 1 0 -1.984055 1.246878 0.510785 6 1 0 -1.292871 1.243090 -1.171529 7 6 0 1.260188 0.705613 -0.285082 8 6 0 1.260259 -0.705493 -0.285086 9 1 0 1.846333 1.222944 -1.044148 10 1 0 1.846456 -1.222761 -1.044156 11 6 0 0.379707 -1.410240 0.509719 12 1 0 0.266073 -2.480658 0.400874 13 1 0 0.064168 -1.040264 1.480279 14 6 0 0.379561 1.410266 0.509724 15 1 0 0.265827 2.480675 0.400890 16 1 0 0.064066 1.040253 1.480286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991555 3.8662033 2.4556618 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 144.0470549037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000042 -0.000081 -0.001353 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179676 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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. Calling FoFJK, ICntrl= 100127 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 -0.000001772 0.000001459 0.000000553 2 1 0.000000281 0.000000016 -0.000000234 3 1 0.000000292 0.000000036 -0.000000016 4 6 -0.000000608 -0.000001692 0.000000582 5 1 0.000000298 0.000000086 -0.000000090 6 1 0.000000039 -0.000000002 -0.000000024 7 6 -0.000000723 0.000001043 -0.000000574 8 6 -0.000000539 -0.000001336 -0.000000781 9 1 -0.000000111 -0.000000032 0.000000078 10 1 -0.000000124 -0.000000002 0.000000094 11 6 0.000002102 0.000000527 -0.000000018 12 1 -0.000000222 0.000000114 0.000000118 13 1 -0.000000209 -0.000000036 0.000000209 14 6 0.000001446 -0.000000070 0.000000007 15 1 -0.000000089 -0.000000075 0.000000054 16 1 -0.000000062 -0.000000036 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002102 RMS 0.000000663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001345 RMS 0.000000256 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.09074 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02885 0.03174 Eigenvalues --- 0.03907 0.04340 0.04543 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06927 0.08344 0.09932 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26005 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39974 0.54356 Eigenvalues --- 0.55795 0.63921 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 A29 1 0.57062 0.51313 -0.21233 -0.19373 0.17082 D42 R11 R3 D45 R5 1 0.16622 0.15524 -0.15263 0.14905 0.13927 RFO step: Lambda0=3.329791304D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R5 4.40839 0.00000 0.00000 0.00000 0.00000 4.40839 R6 4.29986 0.00000 0.00000 0.00001 0.00001 4.29987 R7 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 3.99623 0.00000 0.00000 0.00003 0.00003 3.99626 R10 4.40838 0.00000 0.00000 0.00000 0.00000 4.40839 R11 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R19 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A4 2.04296 0.00000 0.00000 0.00001 0.00001 2.04296 A5 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A6 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A7 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A8 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A9 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A10 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A11 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A12 1.72112 0.00000 0.00000 0.00000 0.00000 1.72113 A13 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A14 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A15 1.28236 0.00000 0.00000 0.00000 0.00000 1.28235 A16 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A17 2.04298 0.00000 0.00000 -0.00001 -0.00001 2.04296 A18 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A19 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A20 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A23 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A24 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A25 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A26 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A27 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A28 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A29 1.41995 0.00000 0.00000 -0.00001 -0.00001 1.41994 A30 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A31 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A32 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A33 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A34 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 2.71428 0.00000 0.00000 0.00000 0.00000 2.71429 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D4 -2.24525 0.00000 0.00000 0.00000 0.00000 -2.24525 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D7 1.78041 0.00000 0.00000 0.00001 0.00001 1.78043 D8 1.32364 0.00000 0.00000 0.00001 0.00001 1.32365 D9 -1.78044 0.00000 0.00000 0.00001 0.00001 -1.78043 D10 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -0.45679 0.00000 0.00000 0.00001 0.00001 -0.45678 D13 -1.32366 0.00000 0.00000 0.00001 0.00001 -1.32365 D14 2.24525 0.00000 0.00000 0.00000 0.00000 2.24525 D15 0.45677 0.00000 0.00000 0.00001 0.00001 0.45678 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 1.23550 0.00000 0.00000 -0.00001 -0.00001 1.23549 D18 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D19 -3.05444 0.00000 0.00000 -0.00001 -0.00001 -3.05445 D20 1.04972 0.00000 0.00000 -0.00001 -0.00001 1.04971 D21 -0.90881 0.00000 0.00000 -0.00001 -0.00001 -0.90882 D22 -3.08784 0.00000 0.00000 -0.00001 -0.00001 -3.08785 D23 0.87112 0.00000 0.00000 0.00001 0.00001 0.87113 D24 0.90883 0.00000 0.00000 -0.00001 -0.00001 0.90882 D25 3.08786 0.00000 0.00000 -0.00001 -0.00001 3.08785 D26 3.05446 0.00000 0.00000 -0.00001 -0.00001 3.05445 D27 -1.04970 0.00000 0.00000 -0.00001 -0.00001 -1.04971 D28 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D29 0.94355 0.00000 0.00000 -0.00001 -0.00001 0.94354 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D32 2.96261 0.00000 0.00000 0.00001 0.00001 2.96261 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.04069 0.00000 0.00000 0.00001 0.00001 -1.04069 D35 -2.97160 0.00000 0.00000 0.00000 0.00000 -2.97159 D36 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D37 1.91871 0.00000 0.00000 0.00001 0.00001 1.91871 D38 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01219 D39 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D40 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D41 2.97159 0.00000 0.00000 0.00001 0.00001 2.97159 D42 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D43 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D44 0.01218 0.00000 0.00000 0.00001 0.00001 0.01219 D45 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D46 2.14213 0.00000 0.00000 0.00001 0.00001 2.14214 D47 -1.38493 0.00000 0.00000 0.00000 0.00000 -1.38493 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy= 3.951964D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3328 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2754 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3328 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6501 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.0736 -DE/DX = 0.0 ! ! A4 A(2,1,13) 117.0529 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.6109 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8875 -DE/DX = 0.0 ! ! A8 A(4,1,13) 98.6137 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9014 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6499 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8875 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6132 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2045 -DE/DX = 0.0 ! ! A14 A(5,4,14) 89.611 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.4736 -DE/DX = 0.0 ! ! A16 A(6,4,14) 90.0745 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.054 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3418 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.713 -DE/DX = 0.0 ! ! A20 A(9,7,14) 120.141 -DE/DX = 0.0 ! ! A21 A(7,8,10) 118.3418 -DE/DX = 0.0 ! ! A22 A(7,8,11) 120.7131 -DE/DX = 0.0 ! ! A23 A(10,8,11) 120.141 -DE/DX = 0.0 ! ! A24 A(1,11,8) 99.9243 -DE/DX = 0.0 ! ! A25 A(1,11,12) 102.0633 -DE/DX = 0.0 ! ! A26 A(8,11,12) 120.9587 -DE/DX = 0.0 ! ! A27 A(8,11,13) 121.7655 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.3664 -DE/DX = 0.0 ! ! A29 A(3,13,11) 81.3571 -DE/DX = 0.0 ! ! A30 A(4,14,7) 99.9245 -DE/DX = 0.0 ! ! A31 A(4,14,15) 102.0633 -DE/DX = 0.0 ! ! A32 A(7,14,15) 120.9585 -DE/DX = 0.0 ! ! A33 A(7,14,16) 121.7652 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3663 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5171 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -102.472 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -128.6433 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.0007 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5173 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 102.0103 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 75.8389 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -102.0116 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 102.4718 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -0.0006 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -26.172 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -75.8401 -DE/DX = 0.0 ! ! D14 D(13,1,4,6) 128.6434 -DE/DX = 0.0 ! ! D15 D(13,1,4,14) 26.1709 -DE/DX = 0.0 ! ! D16 D(13,1,4,16) -0.0005 -DE/DX = 0.0 ! ! D17 D(2,1,11,8) 70.7889 -DE/DX = 0.0 ! ! D18 D(2,1,11,12) -54.0603 -DE/DX = 0.0 ! ! D19 D(3,1,11,8) -175.0064 -DE/DX = 0.0 ! ! D20 D(3,1,11,12) 60.1444 -DE/DX = 0.0 ! ! D21 D(4,1,11,8) -52.0712 -DE/DX = 0.0 ! ! D22 D(4,1,11,12) -176.9204 -DE/DX = 0.0 ! ! D23 D(11,3,13,1) 49.9117 -DE/DX = 0.0 ! ! D24 D(1,4,14,7) 52.0723 -DE/DX = 0.0 ! ! D25 D(1,4,14,15) 176.9215 -DE/DX = 0.0 ! ! D26 D(5,4,14,7) 175.0074 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -60.1434 -DE/DX = 0.0 ! ! D28 D(6,4,14,7) -70.788 -DE/DX = 0.0 ! ! D29 D(6,4,14,15) 54.0612 -DE/DX = 0.0 ! ! D30 D(9,7,8,10) -0.0001 -DE/DX = 0.0 ! ! D31 D(9,7,8,11) -169.7452 -DE/DX = 0.0 ! ! D32 D(14,7,8,10) 169.745 -DE/DX = 0.0 ! ! D33 D(14,7,8,11) -0.0002 -DE/DX = 0.0 ! ! D34 D(8,7,14,4) -59.6274 -DE/DX = 0.0 ! ! D35 D(8,7,14,15) -170.26 -DE/DX = 0.0 ! ! D36 D(8,7,14,16) 33.4757 -DE/DX = 0.0 ! ! D37 D(9,7,14,4) 109.9337 -DE/DX = 0.0 ! ! D38 D(9,7,14,15) -0.6988 -DE/DX = 0.0 ! ! D39 D(9,7,14,16) -156.9632 -DE/DX = 0.0 ! ! D40 D(7,8,11,1) 59.6269 -DE/DX = 0.0 ! ! D41 D(7,8,11,12) 170.2594 -DE/DX = 0.0 ! ! D42 D(7,8,11,13) -33.4751 -DE/DX = 0.0 ! ! D43 D(10,8,11,1) -109.9344 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) 0.6981 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 156.9637 -DE/DX = 0.0 ! ! D46 D(8,11,13,3) 122.7351 -DE/DX = 0.0 ! ! D47 D(12,11,13,3) -79.3507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153001 -0.161251 0.017031 2 1 0 -0.384572 0.355298 -0.906633 3 1 0 0.268961 0.472930 0.786583 4 6 0 0.060966 -1.526310 0.026171 5 1 0 0.655161 -1.990857 0.803074 6 1 0 0.000444 -2.100960 -0.890192 7 6 0 -2.619748 -1.961866 -0.048753 8 6 0 -2.838271 -0.567814 -0.058094 9 1 0 -3.105740 -2.566801 -0.813766 10 1 0 -3.484480 -0.150654 -0.829957 11 6 0 -2.091088 0.268021 0.746176 12 1 0 -2.142699 1.342673 0.632105 13 1 0 -1.738634 -0.044699 1.724142 14 6 0 -1.654301 -2.518398 0.764845 15 1 0 -1.374394 -3.558699 0.664950 16 1 0 -1.416449 -2.100072 1.737916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082797 1.818771 0.000000 4 C 1.381758 2.146876 2.149059 0.000000 5 H 2.149058 3.083600 2.493927 1.082797 0.000000 6 H 2.146875 2.486304 3.083600 1.083331 1.818771 7 C 3.054731 3.331849 3.869194 2.716901 3.384003 8 C 2.716912 2.755502 3.384010 3.054733 3.869203 9 H 3.898149 3.994001 4.815568 3.437462 4.134036 10 H 3.437477 3.141861 4.134051 3.898150 4.815575 11 C 2.114735 2.377307 2.369272 2.892986 3.556353 12 H 2.568852 2.536461 2.568350 3.668019 4.355419 13 H 2.332818 2.985709 2.275388 2.883893 3.219651 14 C 2.892969 3.558676 3.556326 2.114715 2.369256 15 H 3.668004 4.332320 4.355393 2.568833 2.568326 16 H 2.883881 3.753299 3.219624 2.332816 2.275395 6 7 8 9 10 6 H 0.000000 7 C 2.755499 0.000000 8 C 3.331851 1.411106 0.000000 9 H 3.141851 1.089669 2.153725 0.000000 10 H 3.993997 2.153724 1.089669 2.445705 0.000000 11 C 3.558690 2.425652 1.379765 3.391040 2.145000 12 H 4.332327 3.407510 2.147127 4.278081 2.483551 13 H 3.753311 2.755912 2.158522 3.830268 3.095582 14 C 2.377307 1.379767 2.425652 2.145001 3.391040 15 H 2.536465 2.147127 3.407510 2.483550 4.278081 16 H 2.985723 2.158522 2.755911 3.095581 3.830268 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.085558 1.811247 0.000000 14 C 2.820507 3.894100 2.654533 0.000000 15 H 3.894102 4.961333 3.688191 1.081922 0.000000 16 H 2.654534 3.688191 2.080517 1.085558 1.811247 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 -1.456437 -0.690943 -0.254015 2 1 0 -1.292757 -1.243214 -1.171518 3 1 0 -1.983937 -1.247049 0.510797 4 6 0 -1.456496 0.690814 -0.254019 5 1 0 -1.984055 1.246878 0.510785 6 1 0 -1.292871 1.243090 -1.171529 7 6 0 1.260188 0.705613 -0.285082 8 6 0 1.260259 -0.705493 -0.285086 9 1 0 1.846333 1.222944 -1.044148 10 1 0 1.846456 -1.222761 -1.044156 11 6 0 0.379707 -1.410240 0.509719 12 1 0 0.266073 -2.480658 0.400874 13 1 0 0.064168 -1.040264 1.480279 14 6 0 0.379561 1.410266 0.509724 15 1 0 0.265827 2.480675 0.400890 16 1 0 0.064066 1.040253 1.480286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991555 3.8662033 2.4556618 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50618 -0.11936 -0.12801 0.40900 2 1PX 0.04593 -0.04486 -0.03282 0.05738 -0.03694 3 1PY 0.06286 0.14402 0.08516 -0.08314 -0.27844 4 1PZ 0.01256 -0.00510 -0.01093 0.06220 -0.00319 5 2 H 1S 0.11892 0.19663 -0.08208 -0.05942 0.27196 6 3 H 1S 0.11321 0.21068 -0.07933 -0.01904 0.28971 7 4 C 1S 0.27704 0.50618 0.11934 -0.12801 -0.40900 8 1PX 0.04593 -0.04484 0.03282 0.05738 0.03696 9 1PY -0.06285 -0.14402 0.08517 0.08315 -0.27843 10 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00320 11 5 H 1S 0.11321 0.21069 0.07932 -0.01904 -0.28971 12 6 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 13 7 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 14 1PX -0.08918 -0.01585 -0.08312 -0.14990 0.01602 15 1PY -0.06852 0.06944 0.20465 0.20394 0.12114 16 1PZ 0.05900 -0.01162 0.06470 0.17738 0.00871 17 8 C 1S 0.42077 -0.30403 -0.28783 -0.26962 -0.18319 18 1PX -0.08918 -0.01584 0.08310 -0.14988 -0.01603 19 1PY 0.06851 -0.06943 0.20466 -0.20396 0.12114 20 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 21 9 H 1S 0.13872 -0.12362 0.13519 -0.18306 0.11911 22 10 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 23 11 C 1S 0.34936 -0.08933 -0.47058 0.36868 -0.04134 24 1PX 0.04146 -0.11783 -0.05603 -0.05847 -0.16478 25 1PY 0.09846 -0.03982 0.01112 -0.08495 -0.02308 26 1PZ -0.05785 0.03547 0.05757 0.12103 0.05068 27 12 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 28 13 H 1S 0.16153 -0.00776 -0.17524 0.23629 0.03396 29 14 C 1S 0.34936 -0.08930 0.47058 0.36868 0.04134 30 1PX 0.04147 -0.11784 0.05603 -0.05848 0.16478 31 1PY -0.09845 0.03981 0.01113 0.08494 -0.02307 32 1PZ -0.05785 0.03547 -0.05757 0.12103 -0.05068 33 15 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 34 16 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 2 1PX 0.03183 -0.00560 -0.20021 0.10985 0.11569 3 1PY 0.09366 -0.09572 -0.04466 -0.19079 0.56139 4 1PZ 0.04971 -0.13627 0.42617 -0.22202 -0.02991 5 2 H 1S -0.12473 0.11913 -0.24209 0.19874 -0.17007 6 3 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 7 4 C 1S 0.14379 0.01034 -0.00305 -0.02074 0.02208 8 1PX -0.03184 -0.00561 -0.20022 0.10983 0.11574 9 1PY 0.09365 0.09572 0.04465 0.19080 -0.56138 10 1PZ -0.04972 -0.13627 0.42617 -0.22202 -0.02990 11 5 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25520 12 6 H 1S 0.12474 0.11913 -0.24209 0.19874 -0.17007 13 7 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01977 14 1PX 0.07045 0.13021 0.20766 0.18650 0.14026 15 1PY 0.16664 0.29724 -0.03800 -0.28610 0.05530 16 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07084 17 8 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 18 1PX -0.07046 0.13024 0.20765 0.18647 0.14028 19 1PY 0.16663 -0.29723 0.03802 0.28612 -0.05529 20 1PZ 0.11740 -0.23165 -0.13231 -0.16011 -0.07085 21 9 H 1S 0.25961 0.24392 0.13831 0.04721 0.10223 22 10 H 1S -0.25961 0.24392 0.13830 0.04722 0.10224 23 11 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02877 24 1PX -0.14989 0.01550 -0.08310 -0.24090 -0.00974 25 1PY -0.11918 -0.34622 -0.09873 -0.04818 -0.04906 26 1PZ 0.25303 -0.15536 0.15882 0.30682 0.14785 27 12 H 1S 0.18742 0.26313 0.05771 0.03526 0.03391 28 13 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10528 29 14 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02878 30 1PX 0.14990 0.01547 -0.08311 -0.24091 -0.00974 31 1PY -0.11916 0.34623 0.09872 0.04815 0.04902 32 1PZ -0.25303 -0.15536 0.15882 0.30682 0.14786 33 15 H 1S -0.18742 0.26314 0.05771 0.03526 0.03388 34 16 H 1S -0.24393 -0.14805 0.10463 0.23686 0.10530 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02236 0.01004 -0.00109 0.00357 0.00034 2 1PX -0.00027 -0.30322 -0.11920 -0.16842 -0.15853 3 1PY -0.00351 -0.03418 0.00183 0.10864 -0.00097 4 1PZ 0.04546 -0.18958 0.26979 -0.04928 0.37578 5 2 H 1S -0.02448 0.09172 -0.19977 -0.03131 -0.27943 6 3 H 1S 0.03496 0.02497 0.20544 -0.00884 0.28240 7 4 C 1S -0.02236 0.01004 0.00109 0.00357 -0.00034 8 1PX 0.00028 -0.30325 0.11912 -0.16842 0.15854 9 1PY -0.00355 0.03416 0.00185 -0.10866 -0.00096 10 1PZ -0.04547 -0.18952 -0.26984 -0.04928 -0.37578 11 5 H 1S -0.03498 0.02503 -0.20543 -0.00884 -0.28240 12 6 H 1S 0.02446 0.09167 0.19979 -0.03132 0.27944 13 7 C 1S -0.06367 0.02310 -0.06557 0.04696 0.02028 14 1PX 0.14279 0.28466 -0.25114 0.04238 0.14716 15 1PY 0.00407 0.18485 -0.02539 -0.38707 -0.00538 16 1PZ -0.20134 0.27615 0.20673 0.19843 -0.13756 17 8 C 1S 0.06367 0.02308 0.06558 0.04696 -0.02028 18 1PX -0.14277 0.28462 0.25122 0.04235 -0.14716 19 1PY 0.00404 -0.18481 -0.02542 0.38708 -0.00538 20 1PZ 0.20134 0.27620 -0.20666 0.19843 0.13756 21 9 H 1S 0.12695 0.05450 -0.27261 -0.22248 0.16190 22 10 H 1S -0.12694 0.05443 0.27263 -0.22247 -0.16190 23 11 C 1S 0.05074 -0.00701 -0.05268 0.00573 0.01051 24 1PX 0.08747 0.31293 -0.11377 0.07426 0.10598 25 1PY 0.48469 0.04636 0.01141 -0.32991 -0.05690 26 1PZ 0.11763 0.22623 0.29475 -0.03734 -0.23675 27 12 H 1S -0.34735 -0.08494 -0.05382 0.26969 0.06257 28 13 H 1S 0.18669 0.09123 0.20048 -0.15849 -0.18451 29 14 C 1S -0.05074 -0.00703 0.05268 0.00573 -0.01051 30 1PX -0.08751 0.31291 0.11385 0.07423 -0.10598 31 1PY 0.48469 -0.04634 0.01140 0.32992 -0.05691 32 1PZ -0.11761 0.22632 -0.29469 -0.03735 0.23675 33 15 H 1S 0.34735 -0.08496 0.05379 0.26969 -0.06256 34 16 H 1S -0.18668 0.09129 -0.20046 -0.15849 0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02560 0.07511 0.04536 -0.07011 -0.05848 2 1PX -0.21770 0.47744 0.21416 -0.48715 -0.34847 3 1PY -0.02277 -0.09997 -0.04215 0.07026 0.05630 4 1PZ -0.10885 0.18585 0.09087 -0.19700 -0.14647 5 2 H 1S 0.07569 0.02346 0.04274 0.03128 0.00195 6 3 H 1S 0.05219 0.01006 0.04854 0.04306 -0.00079 7 4 C 1S -0.02552 0.07514 0.04535 0.07012 0.05848 8 1PX 0.21823 0.47718 0.21407 0.48717 0.34847 9 1PY -0.02264 0.10004 0.04216 0.07031 0.05633 10 1PZ 0.10906 0.18573 0.09084 0.19701 0.14647 11 5 H 1S -0.05218 0.01011 0.04855 -0.04305 0.00079 12 6 H 1S -0.07566 0.02354 0.04275 -0.03127 -0.00195 13 7 C 1S 0.00049 0.00637 -0.00425 0.01677 -0.05368 14 1PX -0.20639 0.34191 -0.22892 0.34361 -0.30369 15 1PY -0.03528 0.02187 -0.04736 0.00930 -0.00290 16 1PZ -0.25396 0.29677 -0.20905 0.29249 -0.29853 17 8 C 1S -0.00048 0.00637 -0.00425 -0.01677 0.05368 18 1PX 0.20678 0.34168 -0.22888 -0.34365 0.30369 19 1PY -0.03528 -0.02180 0.04734 0.00927 -0.00287 20 1PZ 0.25429 0.29649 -0.20901 -0.29252 0.29853 21 9 H 1S 0.05373 -0.00668 -0.03355 -0.01098 0.00100 22 10 H 1S -0.05374 -0.00662 -0.03355 0.01097 -0.00101 23 11 C 1S -0.05755 -0.04444 -0.08129 0.01820 0.04925 24 1PX 0.46803 0.03496 0.47982 0.03027 -0.34797 25 1PY -0.16007 -0.03816 -0.14467 0.00641 0.09820 26 1PZ 0.26438 -0.04266 0.28364 0.02155 -0.17991 27 12 H 1S 0.04133 0.00870 0.00709 0.00185 0.02129 28 13 H 1S -0.00667 -0.09704 0.01202 0.07275 -0.01733 29 14 C 1S 0.05751 -0.04450 -0.08129 -0.01822 -0.04926 30 1PX -0.46797 0.03548 0.47980 -0.03019 0.34797 31 1PY -0.16007 0.03834 0.14472 0.00643 0.09823 32 1PZ -0.26442 -0.04237 0.28364 -0.02150 0.17991 33 15 H 1S -0.04132 0.00874 0.00709 -0.00185 -0.02129 34 16 H 1S 0.00656 -0.09705 0.01203 -0.07275 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00309 0.20517 -0.02493 0.01620 2 1PX 0.00024 0.01142 0.06814 0.17217 0.00049 3 1PY 0.02359 -0.00186 0.62749 0.02130 -0.01620 4 1PZ 0.00049 -0.00453 0.02601 -0.39931 -0.04769 5 2 H 1S 0.00329 -0.00747 0.16665 -0.36573 -0.06333 6 3 H 1S 0.00908 0.00537 0.16548 0.41241 0.02797 7 4 C 1S -0.01088 0.00309 -0.20516 -0.02493 0.01620 8 1PX -0.00024 0.01143 -0.06819 0.17218 0.00049 9 1PY 0.02359 0.00186 0.62749 -0.02131 0.01621 10 1PZ -0.00049 -0.00453 -0.02603 -0.39931 -0.04769 11 5 H 1S -0.00908 0.00537 -0.16547 0.41243 0.02796 12 6 H 1S -0.00329 -0.00746 -0.16667 -0.36573 -0.06333 13 7 C 1S -0.14341 0.07214 0.00624 0.02409 -0.24200 14 1PX -0.05718 -0.29668 -0.00662 -0.00117 0.07230 15 1PY 0.56923 0.06224 -0.03702 0.01723 -0.15069 16 1PZ 0.04738 0.29519 -0.00634 0.00458 -0.06971 17 8 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24198 18 1PX 0.05712 -0.29667 0.00662 -0.00117 0.07228 19 1PY 0.56923 -0.06228 -0.03702 -0.01723 0.15071 20 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06971 21 9 H 1S -0.11076 0.31075 0.01450 -0.02076 0.16610 22 10 H 1S 0.11077 0.31075 -0.01451 -0.02076 0.16610 23 11 C 1S 0.03955 -0.14401 -0.02920 -0.01866 0.14536 24 1PX 0.13002 -0.22020 -0.00107 -0.00919 0.10935 25 1PY 0.22592 -0.08928 0.00193 -0.03997 0.40400 26 1PZ -0.02701 0.31190 -0.00551 -0.01830 0.07991 27 12 H 1S 0.24692 0.04556 0.02658 -0.02823 0.29823 28 13 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28606 29 14 C 1S -0.03956 -0.14401 0.02920 -0.01866 0.14537 30 1PX -0.13005 -0.22021 0.00107 -0.00920 0.10940 31 1PY 0.22591 0.08925 0.00194 0.03997 -0.40399 32 1PZ 0.02702 0.31191 0.00551 -0.01830 0.07990 33 15 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 34 16 H 1S 0.07519 -0.20589 -0.01954 0.03862 -0.28606 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00714 0.08897 0.09920 -0.47079 -0.02677 2 1PX 0.01919 -0.03850 -0.02250 0.13198 -0.00498 3 1PY -0.00766 0.02377 -0.06792 -0.03108 -0.04026 4 1PZ 0.00276 0.01452 -0.01957 -0.06232 0.02915 5 2 H 1S 0.00440 -0.03595 -0.10352 0.25302 0.01886 6 3 H 1S 0.00311 -0.07166 -0.07822 0.40771 -0.02326 7 4 C 1S 0.00714 -0.08897 0.09920 0.47080 0.02677 8 1PX -0.01919 0.03850 -0.02250 -0.13198 0.00498 9 1PY -0.00767 0.02378 0.06791 -0.03109 -0.04026 10 1PZ -0.00276 -0.01452 -0.01958 0.06231 -0.02915 11 5 H 1S -0.00311 0.07166 -0.07822 -0.40772 0.02327 12 6 H 1S -0.00440 0.03596 -0.10352 -0.25304 -0.01885 13 7 C 1S -0.35223 0.34028 -0.00626 0.07378 0.15138 14 1PX 0.24864 0.13161 0.05831 0.04253 -0.07862 15 1PY -0.03117 -0.05531 -0.03318 0.00473 -0.28448 16 1PZ -0.17393 -0.15564 -0.08053 -0.07037 0.10165 17 8 C 1S 0.35223 -0.34028 -0.00628 -0.07378 -0.15141 18 1PX -0.24865 -0.13161 0.05830 -0.04253 0.07864 19 1PY -0.03120 -0.05532 0.03317 0.00473 -0.28445 20 1PZ 0.17394 0.15565 -0.08053 0.07037 -0.10164 21 9 H 1S 0.04822 -0.39978 -0.05179 -0.11422 0.11030 22 10 H 1S -0.04822 0.39979 -0.05177 0.11422 -0.11027 23 11 C 1S -0.21335 0.16686 0.39966 -0.00832 -0.18661 24 1PX -0.23199 -0.01934 -0.04586 -0.01075 0.05086 25 1PY -0.03875 0.11583 -0.14266 0.01539 0.36976 26 1PZ 0.34142 0.15117 0.14481 -0.01119 0.00778 27 12 H 1S 0.14851 0.00142 -0.38442 0.00016 0.43425 28 13 H 1S -0.20145 -0.31414 -0.32121 -0.00304 0.02470 29 14 C 1S 0.21335 -0.16687 0.39967 0.00832 0.18661 30 1PX 0.23199 0.01933 -0.04587 0.01075 -0.05089 31 1PY -0.03871 0.11583 0.14267 0.01539 0.36975 32 1PZ -0.34142 -0.15118 0.14481 0.01119 -0.00779 33 15 H 1S -0.14853 -0.00141 -0.38443 -0.00015 -0.43425 34 16 H 1S 0.20146 0.31415 -0.32121 0.00304 -0.02468 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04507 0.10749 -0.35924 0.06478 2 1PX 0.00377 0.16402 0.05222 0.01037 3 1PY 0.03320 0.00534 0.27294 -0.01619 4 1PZ 0.00746 -0.45116 0.04761 0.00112 5 2 H 1S 0.04562 -0.42623 0.37436 -0.05670 6 3 H 1S 0.04083 0.27116 0.33135 -0.05595 7 4 C 1S -0.04507 -0.10767 -0.35918 -0.06477 8 1PX 0.00377 -0.16399 0.05232 -0.01037 9 1PY -0.03320 0.00519 -0.27293 -0.01618 10 1PZ 0.00746 0.45118 0.04739 -0.00112 11 5 H 1S 0.04082 -0.27099 0.33147 0.05593 12 6 H 1S 0.04562 0.42641 0.37413 0.05669 13 7 C 1S -0.29821 0.01265 0.01757 0.06276 14 1PX -0.06806 -0.01030 0.03854 0.19797 15 1PY -0.24344 -0.02370 0.01497 0.05208 16 1PZ 0.12821 0.01399 -0.02866 -0.26129 17 8 C 1S -0.29820 -0.01264 0.01757 -0.06276 18 1PX -0.06809 0.01032 0.03852 -0.19798 19 1PY 0.24346 -0.02371 -0.01495 0.05206 20 1PZ 0.12821 -0.01400 -0.02864 0.26129 21 9 H 1S 0.39639 0.01092 -0.05134 -0.28376 22 10 H 1S 0.39639 -0.01094 -0.05131 0.28376 23 11 C 1S 0.09241 0.00119 0.10171 -0.31168 24 1PX 0.12663 0.00463 -0.04620 0.02347 25 1PY -0.14323 0.02438 0.01126 -0.08962 26 1PZ -0.22873 0.01044 0.05691 -0.17360 27 12 H 1S -0.19919 0.02436 -0.06166 0.10420 28 13 H 1S 0.17201 -0.01599 -0.12834 0.38437 29 14 C 1S 0.09239 -0.00114 0.10172 0.31167 30 1PX 0.12662 -0.00465 -0.04620 -0.02346 31 1PY 0.14322 0.02438 -0.01128 -0.08963 32 1PZ -0.22872 -0.01041 0.05692 0.17359 33 15 H 1S -0.19916 -0.02439 -0.06165 -0.10419 34 16 H 1S 0.17201 0.01593 -0.12836 -0.38436 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01111 1.02285 3 1PY -0.05838 0.00965 1.02276 4 1PZ -0.00607 -0.03901 0.00815 1.11572 5 2 H 1S 0.55445 0.14435 -0.39652 -0.69512 0.85614 6 3 H 1S 0.55473 -0.38382 -0.39860 0.59518 -0.01059 7 4 C 1S 0.30558 0.07396 0.49433 0.03027 -0.00745 8 1PX 0.07400 0.66166 -0.05172 0.22471 -0.01684 9 1PY -0.49432 0.05184 -0.64642 0.02011 0.01203 10 1PZ 0.03028 0.22471 -0.02008 0.19351 0.00265 11 5 H 1S -0.00971 -0.01902 -0.01500 -0.01896 0.07692 12 6 H 1S -0.00745 -0.01684 -0.01203 0.00265 -0.02616 13 7 C 1S -0.00625 -0.01330 0.00012 -0.00548 0.00161 14 1PX 0.03933 0.21618 -0.02931 0.08628 -0.00247 15 1PY 0.00579 0.02322 -0.00578 0.01110 0.00098 16 1PZ 0.02948 0.17255 -0.02462 0.06740 -0.00104 17 8 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00072 18 1PX 0.02101 -0.00769 -0.02388 0.00272 0.02823 19 1PY -0.00429 -0.00049 0.00599 -0.00784 -0.00429 20 1PZ 0.02367 -0.01322 -0.02096 0.00324 0.02078 21 9 H 1S 0.00346 0.00330 -0.00007 0.00160 0.00308 22 10 H 1S 0.00421 0.02531 -0.00142 0.00861 0.00670 23 11 C 1S 0.01373 0.13453 -0.01943 0.04804 0.00667 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1PZ -0.00719 0.02367 -0.01322 0.02095 0.00324 17 8 C 1S 0.00801 -0.00625 -0.01330 -0.00012 -0.00548 18 1PX 0.03161 0.03933 0.21617 0.02933 0.08628 19 1PY -0.00795 -0.00579 -0.02320 -0.00578 -0.01109 20 1PZ 0.03352 0.02948 0.17254 0.02463 0.06740 21 9 H 1S 0.00247 0.00421 0.02530 0.00142 0.00861 22 10 H 1S 0.00015 0.00346 0.00329 0.00007 0.00160 23 11 C 1S -0.00044 -0.00427 -0.03245 -0.00092 -0.01398 24 1PX -0.02490 -0.00869 0.00866 -0.02250 0.00303 25 1PY 0.00040 -0.00408 -0.00737 0.01018 -0.00281 26 1PZ -0.01253 -0.01254 -0.01817 -0.01455 -0.00979 27 12 H 1S 0.00681 0.00903 -0.00544 -0.01366 -0.00214 28 13 H 1S 0.00609 -0.00851 -0.05383 -0.00734 -0.01924 29 14 C 1S 0.00897 0.01373 0.13453 0.01944 0.04805 30 1PX -0.03439 -0.10900 -0.39978 -0.08581 -0.17381 31 1PY -0.01418 -0.04826 -0.14910 -0.01735 -0.05798 32 1PZ -0.02080 -0.06670 -0.22198 -0.04992 -0.09426 33 15 H 1S -0.00197 -0.00498 -0.00256 0.00106 -0.00025 34 16 H 1S 0.00585 0.00531 0.02224 -0.00135 0.01235 11 12 13 14 15 11 5 H 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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 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02285 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 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 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 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 1PZ 1.05070 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00956 19 1PY 0.00000 0.00000 0.00000 0.99308 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98519 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02285 3 1PY 1.02276 4 1PZ 1.11572 5 2 H 1S 0.85614 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02285 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00956 15 1PY 0.99309 16 1PZ 1.05070 17 8 C 1S 1.10056 18 1PX 1.00956 19 1PY 0.99308 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98519 25 1PY 1.08813 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98518 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856143 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280326 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153907 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153903 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268442 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268439 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280329 2 H 0.143857 3 H 0.137448 4 C -0.280326 5 H 0.137449 6 H 0.143857 7 C -0.153907 8 C -0.153903 9 H 0.137503 10 H 0.137503 11 C -0.268442 12 H 0.134659 13 H 0.149206 14 C -0.268439 15 H 0.134659 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000976 4 C 0.000979 7 C -0.016403 8 C -0.016400 11 C 0.015423 14 C 0.015426 APT charges: 1 1 C -0.303758 2 H 0.135704 3 H 0.150696 4 C -0.303755 5 H 0.150696 6 H 0.135703 7 C -0.194376 8 C -0.194365 9 H 0.154275 10 H 0.154273 11 C -0.219741 12 H 0.154925 13 H 0.122228 14 C -0.219733 15 H 0.154926 16 H 0.122227 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017358 4 C -0.017356 7 C -0.040101 8 C -0.040092 11 C 0.057413 14 C 0.057420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470549037D+02 E-N=-2.461440937365D+02 KE=-2.102706922826D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941261 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588257 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462289 -0.453821 13 O -0.461049 -0.480589 14 O -0.440219 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360861 17 O -0.325329 -0.354729 18 V 0.017321 -0.260070 19 V 0.030665 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211598 26 V 0.218228 -0.178891 27 V 0.224918 -0.243706 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239729 -0.207082 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706922826D+01 Exact polarizability: 62.762 0.000 67.156 -6.714 0.000 33.559 Approx polarizability: 52.479 0.000 60.150 -7.643 0.000 24.972 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.7294 -2.3389 -1.0714 -0.1779 -0.0063 2.7368 Low frequencies --- 3.9875 145.0633 200.5286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133001 4.9021900 3.6312772 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 -- -948.7294 145.0633 200.5286 Red. masses -- 6.8314 2.0454 4.7269 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7320 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 7 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 9 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 10 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 12 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 13 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 14 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 15 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 16 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3178 355.0720 406.8710 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 3 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 6 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 7 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 9 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 10 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 11 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 12 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 13 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4472 592.4205 662.0139 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5578 3.2334 5.9965 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 3 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 7 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 8 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 9 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 10 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 11 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 12 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 13 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 14 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 15 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 16 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9482 796.7877 863.1658 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7716 0.0022 9.0546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 3 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 6 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 7 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 8 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 9 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 12 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 14 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9680 924.2074 927.0325 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9061 26.7717 0.8795 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 0.24 0.01 0.07 0.10 -0.02 0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 0.07 -0.02 0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 0.10 0.02 0.03 -0.46 -0.02 -0.13 7 6 0.01 0.04 0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 8 6 0.01 -0.04 0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 9 1 -0.20 -0.06 -0.19 0.34 0.02 0.27 0.00 0.02 0.03 10 1 -0.20 0.06 -0.19 0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.03 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 13 1 -0.27 0.26 -0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 14 6 -0.03 0.01 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 15 1 -0.32 -0.02 0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 16 1 -0.27 -0.26 -0.21 0.27 -0.11 0.05 0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6952 973.5342 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4569 2.0767 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 3 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 4 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 6 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 8 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 9 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 12 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 14 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8450 1092.2934 1092.6743 Red. masses -- 1.4825 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1482 111.4486 2.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 2 1 0.20 -0.04 0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 3 1 0.13 -0.02 0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 -0.13 -0.02 -0.08 0.30 0.07 0.16 0.27 0.09 0.13 6 1 -0.20 -0.04 -0.05 0.36 0.08 0.11 0.35 0.01 0.07 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.00 8 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.02 0.00 9 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 10 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 11 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 12 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 -0.32 0.03 -0.09 13 1 0.15 0.31 -0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 14 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 15 1 0.39 -0.05 -0.28 0.25 0.04 0.15 0.32 0.03 0.10 16 1 -0.15 0.31 0.10 0.33 0.05 0.11 0.33 0.14 0.15 22 23 24 A A A Frequencies -- 1132.4208 1176.4482 1247.8512 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 9 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 12 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 15 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 16 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0813 1306.1347 1324.1641 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.28 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 10 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.16 0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 14 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2352 1388.7120 1443.9818 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6733 15.5369 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 3 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 7 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 8 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 9 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 10 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 11 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 12 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 13 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 15 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.9072 1609.7324 2704.6731 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7608 4.6858 IR Inten -- 1.6008 0.1671 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 7 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 12 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 13 1 -0.11 0.14 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 14 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 16 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7070 2711.7444 2735.7988 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4454 10.0131 86.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 3 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 13 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 16 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0779 2758.4344 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8872 90.7856 28.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 3 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 12 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 13 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 15 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 16 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7500 2771.6705 2774.1353 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0695 24.7697 140.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 7 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 10 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 11 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 12 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 15 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 410.24720 466.79935 734.93069 X 0.99964 -0.00002 -0.02685 Y 0.00002 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86620 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.80 510.87 585.40 (Kelvin) 672.55 852.36 952.49 1025.77 1146.40 1241.90 1291.97 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129063D-45 -45.889197 -105.663781 Total V=0 0.357031D+14 13.552706 31.206259 Vib (Bot) 0.328812D-58 -58.483052 -134.662204 Vib (Bot) 1 0.139976D+01 0.146053 0.336299 Vib (Bot) 2 0.994147D+00 -0.002549 -0.005870 Vib (Bot) 3 0.708850D+00 -0.149446 -0.344112 Vib (Bot) 4 0.517893D+00 -0.285760 -0.657987 Vib (Bot) 5 0.435852D+00 -0.360661 -0.830453 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370369 Vib (V=0) 0.909601D+01 0.958851 2.207836 Vib (V=0) 1 0.198638D+01 0.298062 0.686313 Vib (V=0) 2 0.161280D+01 0.207581 0.477973 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198744 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128058 11.807789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001772 0.000001459 0.000000553 2 1 0.000000281 0.000000016 -0.000000234 3 1 0.000000292 0.000000036 -0.000000016 4 6 -0.000000608 -0.000001692 0.000000582 5 1 0.000000298 0.000000086 -0.000000090 6 1 0.000000039 -0.000000002 -0.000000024 7 6 -0.000000723 0.000001043 -0.000000574 8 6 -0.000000539 -0.000001336 -0.000000781 9 1 -0.000000111 -0.000000032 0.000000078 10 1 -0.000000124 -0.000000002 0.000000094 11 6 0.000002102 0.000000527 -0.000000018 12 1 -0.000000222 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0000028,-0.00000002,0.00000023,-0.00000029,-0.00000004,0.00000002,0.00 000061,0.00000169,-0.00000058,-0.00000030,-0.00000009,0.00000009,-0.00 000004,0.,0.00000002,0.00000072,-0.00000104,0.00000057,0.00000054,0.00 000134,0.00000078,0.00000011,0.00000003,-0.00000008,0.00000012,0.,-0.0 0000009,-0.00000210,-0.00000053,0.00000002,0.00000022,-0.00000011,-0.0 0000012,0.00000021,0.00000004,-0.00000021,-0.00000145,0.00000007,0.,0. 00000009,0.00000008,-0.00000005,0.00000006,0.00000004,-0.00000004|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:31:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1.chk" --------- ts_calc_1 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1530014349,-0.161250616,0.0170313056 H,0,-0.3845721843,0.3552978163,-0.9066334628 H,0,0.268960967,0.4729304015,0.7865834193 C,0,0.0609661665,-1.5263103747,0.0261705237 H,0,0.6551607662,-1.9908571884,0.8030740337 H,0,0.0004442512,-2.1009595338,-0.8901923943 C,0,-2.619748227,-1.9618660382,-0.0487531334 C,0,-2.8382713247,-0.5678138696,-0.0580941209 H,0,-3.1057399763,-2.5668013273,-0.8137657879 H,0,-3.4844797511,-0.1506541023,-0.8299567955 C,0,-2.0910875273,0.2680206901,0.7461756076 H,0,-2.1426991847,1.3426729892,0.6321046633 H,0,-1.7386336908,-0.0446989875,1.7241420606 C,0,-1.6543014942,-2.5183975144,0.7648448995 H,0,-1.3743940316,-3.5586991753,0.6649503572 H,0,-1.4164487641,-2.1000719296,1.7379158242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3328 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2754 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3328 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2046 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6501 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.0736 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 117.0529 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.9015 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 89.6109 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.8875 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 98.6137 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9014 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.6499 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.8875 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.6132 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.2045 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 89.611 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 73.4736 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 90.0745 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 117.054 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.3418 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 120.713 calculate D2E/DX2 analytically ! ! A20 A(9,7,14) 120.141 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 118.3418 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 120.7131 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 120.141 calculate D2E/DX2 analytically ! ! A24 A(1,11,8) 99.9243 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 102.0633 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 120.9587 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 121.7655 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.3664 calculate D2E/DX2 analytically ! ! A29 A(3,13,11) 81.3571 calculate D2E/DX2 analytically ! ! A30 A(4,14,7) 99.9245 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 102.0633 calculate D2E/DX2 analytically ! ! A32 A(7,14,15) 120.9585 calculate D2E/DX2 analytically ! ! A33 A(7,14,16) 121.7652 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3663 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5171 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -102.472 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -128.6433 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0007 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -155.5173 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 102.0103 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 75.8389 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -102.0116 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 102.4718 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -26.172 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,5) -75.8401 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,6) 128.6434 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,14) 26.1709 calculate D2E/DX2 analytically ! ! D16 D(13,1,4,16) -0.0005 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,8) 70.7889 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,12) -54.0603 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,8) -175.0064 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,12) 60.1444 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,8) -52.0712 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,12) -176.9204 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,1) 49.9117 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,7) 52.0723 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,15) 176.9215 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,7) 175.0074 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -60.1434 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,7) -70.788 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,15) 54.0612 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,10) -0.0001 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,11) -169.7452 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,10) 169.745 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,11) -0.0002 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,4) -59.6274 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,15) -170.26 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,16) 33.4757 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,4) 109.9337 calculate D2E/DX2 analytically ! ! D38 D(9,7,14,15) -0.6988 calculate D2E/DX2 analytically ! ! D39 D(9,7,14,16) -156.9632 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,1) 59.6269 calculate D2E/DX2 analytically ! ! D41 D(7,8,11,12) 170.2594 calculate D2E/DX2 analytically ! ! D42 D(7,8,11,13) -33.4751 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,1) -109.9344 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) 0.6981 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 156.9637 calculate D2E/DX2 analytically ! ! D46 D(8,11,13,3) 122.7351 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,3) -79.3507 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153001 -0.161251 0.017031 2 1 0 -0.384572 0.355298 -0.906633 3 1 0 0.268961 0.472930 0.786583 4 6 0 0.060966 -1.526310 0.026171 5 1 0 0.655161 -1.990857 0.803074 6 1 0 0.000444 -2.100960 -0.890192 7 6 0 -2.619748 -1.961866 -0.048753 8 6 0 -2.838271 -0.567814 -0.058094 9 1 0 -3.105740 -2.566801 -0.813766 10 1 0 -3.484480 -0.150654 -0.829957 11 6 0 -2.091088 0.268021 0.746176 12 1 0 -2.142699 1.342673 0.632105 13 1 0 -1.738634 -0.044699 1.724142 14 6 0 -1.654301 -2.518398 0.764845 15 1 0 -1.374394 -3.558699 0.664950 16 1 0 -1.416449 -2.100072 1.737916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083330 0.000000 3 H 1.082797 1.818771 0.000000 4 C 1.381758 2.146876 2.149059 0.000000 5 H 2.149058 3.083600 2.493927 1.082797 0.000000 6 H 2.146875 2.486304 3.083600 1.083331 1.818771 7 C 3.054731 3.331849 3.869194 2.716901 3.384003 8 C 2.716912 2.755502 3.384010 3.054733 3.869203 9 H 3.898149 3.994001 4.815568 3.437462 4.134036 10 H 3.437477 3.141861 4.134051 3.898150 4.815575 11 C 2.114735 2.377307 2.369272 2.892986 3.556353 12 H 2.568852 2.536461 2.568350 3.668019 4.355419 13 H 2.332818 2.985709 2.275388 2.883893 3.219651 14 C 2.892969 3.558676 3.556326 2.114715 2.369256 15 H 3.668004 4.332320 4.355393 2.568833 2.568326 16 H 2.883881 3.753299 3.219624 2.332816 2.275395 6 7 8 9 10 6 H 0.000000 7 C 2.755499 0.000000 8 C 3.331851 1.411106 0.000000 9 H 3.141851 1.089669 2.153725 0.000000 10 H 3.993997 2.153724 1.089669 2.445705 0.000000 11 C 3.558690 2.425652 1.379765 3.391040 2.145000 12 H 4.332327 3.407510 2.147127 4.278081 2.483551 13 H 3.753311 2.755912 2.158522 3.830268 3.095582 14 C 2.377307 1.379767 2.425652 2.145001 3.391040 15 H 2.536465 2.147127 3.407510 2.483550 4.278081 16 H 2.985723 2.158522 2.755911 3.095581 3.830268 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.085558 1.811247 0.000000 14 C 2.820507 3.894100 2.654533 0.000000 15 H 3.894102 4.961333 3.688191 1.081922 0.000000 16 H 2.654534 3.688191 2.080517 1.085558 1.811247 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 -1.456437 -0.690943 -0.254015 2 1 0 -1.292757 -1.243214 -1.171518 3 1 0 -1.983937 -1.247049 0.510797 4 6 0 -1.456496 0.690814 -0.254019 5 1 0 -1.984055 1.246878 0.510785 6 1 0 -1.292871 1.243090 -1.171529 7 6 0 1.260188 0.705613 -0.285082 8 6 0 1.260259 -0.705493 -0.285086 9 1 0 1.846333 1.222944 -1.044148 10 1 0 1.846456 -1.222761 -1.044156 11 6 0 0.379707 -1.410240 0.509719 12 1 0 0.266073 -2.480658 0.400874 13 1 0 0.064168 -1.040264 1.480279 14 6 0 0.379561 1.410266 0.509724 15 1 0 0.265827 2.480675 0.400890 16 1 0 0.064066 1.040253 1.480286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991555 3.8662033 2.4556618 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752266501424 -1.305693648207 -0.480019586221 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 -2.442956235867 -2.349333297603 -2.213847456294 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 -3.749098398029 -2.356581724635 0.965265609216 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 -2.752377811421 1.305449617280 -0.480027012389 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 -3.749319783610 2.356257156139 0.965242966895 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 H6 Shell 6 S 6 bf 12 - 12 -2.443171379712 2.349100551006 -2.213868316631 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 C7 Shell 7 SP 6 bf 13 - 16 2.381409574862 1.333415681596 -0.538727377902 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 C8 Shell 8 SP 6 bf 17 - 20 2.381544115917 -1.333188804655 -0.538733915832 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 3.489063459227 2.311029953286 -1.973154368531 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 3.489295384341 -2.310682859422 -1.973168308760 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 0.717543175484 -2.664967475261 0.963228562861 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 0.502805698010 -4.687763476634 0.757542767306 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 0.121259903796 -1.965813186023 2.797322291894 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 0.717266559903 2.665017383814 0.963238880629 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 0.502340003389 4.687796298899 0.757572597694 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 0.121066668535 1.965794057579 2.797334910335 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 144.0470549037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_calc_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179677 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50618 -0.11936 -0.12801 0.40900 2 1PX 0.04593 -0.04486 -0.03282 0.05738 -0.03694 3 1PY 0.06286 0.14402 0.08516 -0.08314 -0.27844 4 1PZ 0.01256 -0.00510 -0.01093 0.06220 -0.00319 5 2 H 1S 0.11892 0.19663 -0.08208 -0.05942 0.27196 6 3 H 1S 0.11321 0.21068 -0.07933 -0.01904 0.28971 7 4 C 1S 0.27704 0.50618 0.11934 -0.12801 -0.40900 8 1PX 0.04593 -0.04484 0.03282 0.05738 0.03696 9 1PY -0.06285 -0.14402 0.08517 0.08315 -0.27843 10 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00320 11 5 H 1S 0.11321 0.21069 0.07932 -0.01904 -0.28971 12 6 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 13 7 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 14 1PX -0.08918 -0.01585 -0.08312 -0.14990 0.01602 15 1PY -0.06852 0.06944 0.20465 0.20394 0.12114 16 1PZ 0.05900 -0.01162 0.06470 0.17738 0.00871 17 8 C 1S 0.42077 -0.30403 -0.28783 -0.26962 -0.18319 18 1PX -0.08918 -0.01584 0.08310 -0.14988 -0.01603 19 1PY 0.06851 -0.06943 0.20466 -0.20396 0.12114 20 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 21 9 H 1S 0.13872 -0.12362 0.13519 -0.18306 0.11911 22 10 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 23 11 C 1S 0.34936 -0.08933 -0.47058 0.36868 -0.04134 24 1PX 0.04146 -0.11783 -0.05603 -0.05847 -0.16478 25 1PY 0.09846 -0.03982 0.01112 -0.08495 -0.02308 26 1PZ -0.05785 0.03547 0.05757 0.12103 0.05068 27 12 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 28 13 H 1S 0.16153 -0.00776 -0.17524 0.23629 0.03396 29 14 C 1S 0.34936 -0.08930 0.47058 0.36868 0.04134 30 1PX 0.04147 -0.11784 0.05603 -0.05848 0.16478 31 1PY -0.09845 0.03981 0.01113 0.08494 -0.02307 32 1PZ -0.05785 0.03547 -0.05757 0.12103 -0.05068 33 15 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 34 16 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 2 1PX 0.03183 -0.00560 -0.20021 0.10985 0.11569 3 1PY 0.09366 -0.09572 -0.04466 -0.19079 0.56139 4 1PZ 0.04971 -0.13627 0.42617 -0.22202 -0.02991 5 2 H 1S -0.12473 0.11913 -0.24209 0.19874 -0.17007 6 3 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 7 4 C 1S 0.14379 0.01034 -0.00305 -0.02074 0.02208 8 1PX -0.03184 -0.00561 -0.20022 0.10983 0.11574 9 1PY 0.09365 0.09572 0.04465 0.19080 -0.56138 10 1PZ -0.04972 -0.13627 0.42617 -0.22202 -0.02990 11 5 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25520 12 6 H 1S 0.12474 0.11913 -0.24209 0.19874 -0.17007 13 7 C 1S 0.28060 0.00137 0.02506 -0.01990 -0.01977 14 1PX 0.07045 0.13021 0.20766 0.18650 0.14026 15 1PY 0.16664 0.29724 -0.03800 -0.28610 0.05530 16 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07084 17 8 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 18 1PX -0.07046 0.13024 0.20765 0.18647 0.14028 19 1PY 0.16663 -0.29723 0.03802 0.28612 -0.05529 20 1PZ 0.11740 -0.23165 -0.13231 -0.16011 -0.07085 21 9 H 1S 0.25961 0.24392 0.13831 0.04721 0.10223 22 10 H 1S -0.25961 0.24392 0.13830 0.04722 0.10224 23 11 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02877 24 1PX -0.14989 0.01550 -0.08310 -0.24090 -0.00974 25 1PY -0.11918 -0.34622 -0.09873 -0.04818 -0.04906 26 1PZ 0.25303 -0.15536 0.15882 0.30682 0.14785 27 12 H 1S 0.18742 0.26313 0.05771 0.03526 0.03391 28 13 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10528 29 14 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02878 30 1PX 0.14990 0.01547 -0.08311 -0.24091 -0.00974 31 1PY -0.11916 0.34623 0.09872 0.04815 0.04902 32 1PZ -0.25303 -0.15536 0.15882 0.30682 0.14786 33 15 H 1S -0.18742 0.26314 0.05771 0.03526 0.03388 34 16 H 1S -0.24393 -0.14805 0.10463 0.23686 0.10530 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02236 0.01004 -0.00109 0.00357 0.00034 2 1PX -0.00027 -0.30322 -0.11920 -0.16842 -0.15853 3 1PY -0.00351 -0.03418 0.00183 0.10864 -0.00097 4 1PZ 0.04546 -0.18958 0.26979 -0.04928 0.37578 5 2 H 1S -0.02448 0.09172 -0.19977 -0.03131 -0.27943 6 3 H 1S 0.03496 0.02497 0.20544 -0.00884 0.28240 7 4 C 1S -0.02236 0.01004 0.00109 0.00357 -0.00034 8 1PX 0.00028 -0.30325 0.11912 -0.16842 0.15854 9 1PY -0.00355 0.03416 0.00185 -0.10866 -0.00096 10 1PZ -0.04547 -0.18952 -0.26984 -0.04928 -0.37578 11 5 H 1S -0.03498 0.02503 -0.20543 -0.00884 -0.28240 12 6 H 1S 0.02446 0.09167 0.19979 -0.03132 0.27944 13 7 C 1S -0.06367 0.02310 -0.06557 0.04696 0.02028 14 1PX 0.14279 0.28466 -0.25114 0.04238 0.14716 15 1PY 0.00407 0.18485 -0.02539 -0.38707 -0.00538 16 1PZ -0.20134 0.27615 0.20673 0.19843 -0.13756 17 8 C 1S 0.06367 0.02308 0.06558 0.04696 -0.02028 18 1PX -0.14277 0.28462 0.25122 0.04235 -0.14716 19 1PY 0.00404 -0.18481 -0.02542 0.38708 -0.00538 20 1PZ 0.20134 0.27620 -0.20666 0.19843 0.13756 21 9 H 1S 0.12695 0.05450 -0.27261 -0.22248 0.16190 22 10 H 1S -0.12694 0.05443 0.27263 -0.22247 -0.16190 23 11 C 1S 0.05074 -0.00701 -0.05268 0.00573 0.01051 24 1PX 0.08747 0.31293 -0.11377 0.07426 0.10598 25 1PY 0.48469 0.04636 0.01141 -0.32991 -0.05690 26 1PZ 0.11763 0.22623 0.29475 -0.03734 -0.23675 27 12 H 1S -0.34735 -0.08494 -0.05382 0.26969 0.06257 28 13 H 1S 0.18669 0.09123 0.20048 -0.15849 -0.18451 29 14 C 1S -0.05074 -0.00703 0.05268 0.00573 -0.01051 30 1PX -0.08751 0.31291 0.11385 0.07423 -0.10598 31 1PY 0.48469 -0.04634 0.01140 0.32992 -0.05691 32 1PZ -0.11761 0.22632 -0.29469 -0.03735 0.23675 33 15 H 1S 0.34735 -0.08496 0.05379 0.26969 -0.06256 34 16 H 1S -0.18668 0.09129 -0.20046 -0.15849 0.18451 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02560 0.07511 0.04536 -0.07011 -0.05848 2 1PX -0.21770 0.47744 0.21416 -0.48715 -0.34847 3 1PY -0.02277 -0.09997 -0.04215 0.07026 0.05630 4 1PZ -0.10885 0.18585 0.09087 -0.19700 -0.14647 5 2 H 1S 0.07569 0.02346 0.04274 0.03128 0.00195 6 3 H 1S 0.05219 0.01006 0.04854 0.04306 -0.00079 7 4 C 1S -0.02552 0.07514 0.04535 0.07012 0.05848 8 1PX 0.21823 0.47718 0.21407 0.48717 0.34847 9 1PY -0.02264 0.10004 0.04216 0.07031 0.05633 10 1PZ 0.10906 0.18573 0.09084 0.19701 0.14647 11 5 H 1S -0.05218 0.01011 0.04855 -0.04305 0.00079 12 6 H 1S -0.07566 0.02354 0.04275 -0.03127 -0.00195 13 7 C 1S 0.00049 0.00637 -0.00425 0.01677 -0.05368 14 1PX -0.20639 0.34191 -0.22892 0.34361 -0.30369 15 1PY -0.03528 0.02187 -0.04736 0.00930 -0.00290 16 1PZ -0.25396 0.29677 -0.20905 0.29249 -0.29853 17 8 C 1S -0.00048 0.00637 -0.00425 -0.01677 0.05368 18 1PX 0.20678 0.34168 -0.22888 -0.34365 0.30369 19 1PY -0.03528 -0.02180 0.04734 0.00927 -0.00287 20 1PZ 0.25429 0.29649 -0.20901 -0.29252 0.29853 21 9 H 1S 0.05373 -0.00668 -0.03355 -0.01098 0.00100 22 10 H 1S -0.05374 -0.00662 -0.03355 0.01097 -0.00101 23 11 C 1S -0.05755 -0.04444 -0.08129 0.01820 0.04925 24 1PX 0.46803 0.03496 0.47982 0.03027 -0.34797 25 1PY -0.16007 -0.03816 -0.14467 0.00641 0.09820 26 1PZ 0.26438 -0.04266 0.28364 0.02155 -0.17991 27 12 H 1S 0.04133 0.00870 0.00709 0.00185 0.02129 28 13 H 1S -0.00667 -0.09704 0.01202 0.07275 -0.01733 29 14 C 1S 0.05751 -0.04450 -0.08129 -0.01822 -0.04926 30 1PX -0.46797 0.03548 0.47980 -0.03019 0.34797 31 1PY -0.16007 0.03834 0.14472 0.00643 0.09823 32 1PZ -0.26442 -0.04237 0.28364 -0.02150 0.17991 33 15 H 1S -0.04132 0.00874 0.00709 -0.00185 -0.02129 34 16 H 1S 0.00656 -0.09705 0.01203 -0.07275 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00309 0.20517 -0.02493 0.01620 2 1PX 0.00024 0.01142 0.06814 0.17217 0.00049 3 1PY 0.02359 -0.00186 0.62749 0.02130 -0.01620 4 1PZ 0.00049 -0.00453 0.02601 -0.39931 -0.04769 5 2 H 1S 0.00329 -0.00747 0.16665 -0.36573 -0.06333 6 3 H 1S 0.00908 0.00537 0.16548 0.41241 0.02797 7 4 C 1S -0.01088 0.00309 -0.20516 -0.02493 0.01620 8 1PX -0.00024 0.01143 -0.06819 0.17218 0.00049 9 1PY 0.02359 0.00186 0.62749 -0.02131 0.01621 10 1PZ -0.00049 -0.00453 -0.02603 -0.39931 -0.04769 11 5 H 1S -0.00908 0.00537 -0.16547 0.41243 0.02796 12 6 H 1S -0.00329 -0.00746 -0.16667 -0.36573 -0.06333 13 7 C 1S -0.14341 0.07214 0.00624 0.02409 -0.24200 14 1PX -0.05718 -0.29668 -0.00662 -0.00117 0.07230 15 1PY 0.56923 0.06224 -0.03702 0.01723 -0.15069 16 1PZ 0.04738 0.29519 -0.00634 0.00458 -0.06971 17 8 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24198 18 1PX 0.05712 -0.29667 0.00662 -0.00117 0.07228 19 1PY 0.56923 -0.06228 -0.03702 -0.01723 0.15071 20 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06971 21 9 H 1S -0.11076 0.31075 0.01450 -0.02076 0.16610 22 10 H 1S 0.11077 0.31075 -0.01451 -0.02076 0.16610 23 11 C 1S 0.03955 -0.14401 -0.02920 -0.01866 0.14536 24 1PX 0.13002 -0.22020 -0.00107 -0.00919 0.10935 25 1PY 0.22592 -0.08928 0.00193 -0.03997 0.40400 26 1PZ -0.02701 0.31190 -0.00552 -0.01830 0.07991 27 12 H 1S 0.24692 0.04556 0.02658 -0.02823 0.29823 28 13 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28606 29 14 C 1S -0.03956 -0.14401 0.02920 -0.01866 0.14537 30 1PX -0.13005 -0.22021 0.00107 -0.00920 0.10940 31 1PY 0.22591 0.08925 0.00194 0.03997 -0.40399 32 1PZ 0.02702 0.31191 0.00551 -0.01830 0.07990 33 15 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 34 16 H 1S 0.07519 -0.20589 -0.01954 0.03862 -0.28606 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00714 0.08897 0.09920 -0.47079 -0.02677 2 1PX 0.01919 -0.03850 -0.02250 0.13198 -0.00498 3 1PY -0.00766 0.02377 -0.06792 -0.03108 -0.04026 4 1PZ 0.00276 0.01452 -0.01957 -0.06232 0.02915 5 2 H 1S 0.00440 -0.03595 -0.10352 0.25302 0.01886 6 3 H 1S 0.00311 -0.07166 -0.07822 0.40771 -0.02326 7 4 C 1S 0.00714 -0.08897 0.09920 0.47080 0.02677 8 1PX -0.01919 0.03850 -0.02250 -0.13198 0.00498 9 1PY -0.00767 0.02378 0.06791 -0.03109 -0.04026 10 1PZ -0.00276 -0.01452 -0.01958 0.06231 -0.02915 11 5 H 1S -0.00311 0.07166 -0.07822 -0.40772 0.02327 12 6 H 1S -0.00440 0.03596 -0.10352 -0.25304 -0.01885 13 7 C 1S -0.35223 0.34028 -0.00626 0.07378 0.15138 14 1PX 0.24864 0.13161 0.05831 0.04253 -0.07862 15 1PY -0.03117 -0.05531 -0.03318 0.00473 -0.28448 16 1PZ -0.17393 -0.15564 -0.08053 -0.07037 0.10165 17 8 C 1S 0.35223 -0.34028 -0.00628 -0.07378 -0.15141 18 1PX -0.24865 -0.13161 0.05830 -0.04253 0.07864 19 1PY -0.03120 -0.05532 0.03317 0.00473 -0.28445 20 1PZ 0.17394 0.15565 -0.08053 0.07037 -0.10164 21 9 H 1S 0.04822 -0.39978 -0.05179 -0.11422 0.11030 22 10 H 1S -0.04822 0.39979 -0.05177 0.11422 -0.11027 23 11 C 1S -0.21335 0.16686 0.39966 -0.00832 -0.18661 24 1PX -0.23199 -0.01934 -0.04586 -0.01075 0.05086 25 1PY -0.03875 0.11583 -0.14266 0.01539 0.36976 26 1PZ 0.34142 0.15117 0.14481 -0.01119 0.00778 27 12 H 1S 0.14851 0.00142 -0.38442 0.00016 0.43425 28 13 H 1S -0.20145 -0.31414 -0.32121 -0.00304 0.02470 29 14 C 1S 0.21335 -0.16687 0.39967 0.00832 0.18661 30 1PX 0.23199 0.01933 -0.04587 0.01075 -0.05089 31 1PY -0.03871 0.11583 0.14267 0.01539 0.36975 32 1PZ -0.34142 -0.15118 0.14481 0.01119 -0.00779 33 15 H 1S -0.14853 -0.00141 -0.38443 -0.00015 -0.43425 34 16 H 1S 0.20146 0.31415 -0.32121 0.00304 -0.02468 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04507 0.10749 -0.35924 0.06478 2 1PX 0.00377 0.16402 0.05222 0.01037 3 1PY 0.03320 0.00533 0.27294 -0.01619 4 1PZ 0.00746 -0.45116 0.04761 0.00112 5 2 H 1S 0.04562 -0.42623 0.37436 -0.05670 6 3 H 1S 0.04083 0.27116 0.33135 -0.05595 7 4 C 1S -0.04507 -0.10767 -0.35918 -0.06477 8 1PX 0.00377 -0.16399 0.05232 -0.01037 9 1PY -0.03320 0.00519 -0.27293 -0.01618 10 1PZ 0.00746 0.45118 0.04739 -0.00112 11 5 H 1S 0.04082 -0.27099 0.33147 0.05593 12 6 H 1S 0.04562 0.42641 0.37413 0.05669 13 7 C 1S -0.29821 0.01265 0.01757 0.06276 14 1PX -0.06806 -0.01030 0.03854 0.19797 15 1PY -0.24344 -0.02370 0.01497 0.05208 16 1PZ 0.12821 0.01399 -0.02866 -0.26129 17 8 C 1S -0.29820 -0.01264 0.01757 -0.06276 18 1PX -0.06809 0.01032 0.03852 -0.19798 19 1PY 0.24346 -0.02371 -0.01495 0.05206 20 1PZ 0.12821 -0.01400 -0.02864 0.26129 21 9 H 1S 0.39639 0.01092 -0.05134 -0.28376 22 10 H 1S 0.39639 -0.01094 -0.05131 0.28376 23 11 C 1S 0.09241 0.00119 0.10171 -0.31168 24 1PX 0.12663 0.00463 -0.04620 0.02347 25 1PY -0.14323 0.02438 0.01126 -0.08962 26 1PZ -0.22873 0.01044 0.05691 -0.17360 27 12 H 1S -0.19919 0.02436 -0.06166 0.10420 28 13 H 1S 0.17201 -0.01599 -0.12834 0.38437 29 14 C 1S 0.09239 -0.00114 0.10172 0.31167 30 1PX 0.12662 -0.00465 -0.04620 -0.02346 31 1PY 0.14322 0.02438 -0.01128 -0.08963 32 1PZ -0.22872 -0.01041 0.05692 0.17359 33 15 H 1S -0.19916 -0.02439 -0.06165 -0.10419 34 16 H 1S 0.17201 0.01593 -0.12836 -0.38436 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01111 1.02285 3 1PY -0.05838 0.00965 1.02276 4 1PZ -0.00607 -0.03901 0.00815 1.11572 5 2 H 1S 0.55445 0.14435 -0.39652 -0.69512 0.85614 6 3 H 1S 0.55473 -0.38382 -0.39860 0.59518 -0.01059 7 4 C 1S 0.30558 0.07396 0.49433 0.03027 -0.00745 8 1PX 0.07400 0.66166 -0.05172 0.22471 -0.01684 9 1PY -0.49432 0.05184 -0.64642 0.02011 0.01203 10 1PZ 0.03028 0.22471 -0.02008 0.19351 0.00265 11 5 H 1S -0.00971 -0.01902 -0.01500 -0.01896 0.07692 12 6 H 1S -0.00745 -0.01684 -0.01203 0.00265 -0.02616 13 7 C 1S -0.00625 -0.01330 0.00012 -0.00548 0.00161 14 1PX 0.03933 0.21618 -0.02931 0.08628 -0.00247 15 1PY 0.00579 0.02322 -0.00578 0.01110 0.00098 16 1PZ 0.02948 0.17255 -0.02462 0.06740 -0.00104 17 8 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00072 18 1PX 0.02101 -0.00769 -0.02388 0.00272 0.02823 19 1PY -0.00429 -0.00049 0.00599 -0.00784 -0.00429 20 1PZ 0.02367 -0.01322 -0.02096 0.00324 0.02078 21 9 H 1S 0.00346 0.00330 -0.00007 0.00160 0.00308 22 10 H 1S 0.00421 0.02531 -0.00142 0.00861 0.00670 23 11 C 1S 0.01373 0.13453 -0.01943 0.04804 0.00667 24 1PX -0.10900 -0.39981 0.08578 -0.17381 -0.01389 25 1PY 0.04825 0.14906 -0.01733 0.05796 0.00271 26 1PZ -0.06669 -0.22198 0.04990 -0.09426 -0.01080 27 12 H 1S -0.00498 -0.00256 -0.00106 -0.00025 0.00619 28 13 H 1S 0.00531 0.02224 0.00135 0.01235 0.00105 29 14 C 1S -0.00427 -0.03245 0.00092 -0.01398 0.00882 30 1PX -0.00869 0.00866 0.02250 0.00303 -0.03341 31 1PY 0.00408 0.00737 0.01018 0.00281 -0.01341 32 1PZ -0.01254 -0.01817 0.01455 -0.00979 -0.01841 33 15 H 1S 0.00903 -0.00544 0.01366 -0.00214 -0.00233 34 16 H 1S -0.00851 -0.05383 0.00734 -0.01924 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11901 8 1PX -0.01902 -0.01112 1.02285 9 1PY 0.01500 0.05837 -0.00965 1.02275 10 1PZ -0.01896 -0.00607 -0.03901 -0.00815 1.11572 11 5 H 1S -0.02605 0.55473 -0.38387 0.39857 0.59518 12 6 H 1S 0.07692 0.55445 0.14431 0.39653 -0.69512 13 7 C 1S 0.00203 -0.00181 -0.00221 -0.00068 0.00571 14 1PX -0.00865 0.02101 -0.00769 0.02388 0.00272 15 1PY -0.00212 0.00429 0.00048 0.00599 0.00784 16 1PZ -0.00719 0.02367 -0.01322 0.02095 0.00324 17 8 C 1S 0.00801 -0.00625 -0.01330 -0.00012 -0.00548 18 1PX 0.03161 0.03933 0.21617 0.02933 0.08628 19 1PY -0.00795 -0.00579 -0.02320 -0.00578 -0.01109 20 1PZ 0.03352 0.02948 0.17254 0.02463 0.06740 21 9 H 1S 0.00247 0.00421 0.02530 0.00142 0.00861 22 10 H 1S 0.00015 0.00346 0.00329 0.00007 0.00160 23 11 C 1S -0.00044 -0.00427 -0.03245 -0.00092 -0.01398 24 1PX -0.02490 -0.00869 0.00866 -0.02250 0.00303 25 1PY 0.00040 -0.00408 -0.00737 0.01018 -0.00281 26 1PZ -0.01253 -0.01254 -0.01817 -0.01455 -0.00979 27 12 H 1S 0.00681 0.00903 -0.00544 -0.01366 -0.00214 28 13 H 1S 0.00609 -0.00851 -0.05383 -0.00734 -0.01924 29 14 C 1S 0.00897 0.01373 0.13453 0.01944 0.04805 30 1PX -0.03439 -0.10900 -0.39978 -0.08581 -0.17381 31 1PY -0.01418 -0.04826 -0.14910 -0.01735 -0.05798 32 1PZ -0.02080 -0.06670 -0.22198 -0.04992 -0.09426 33 15 H 1S -0.00197 -0.00498 -0.00256 0.00106 -0.00025 34 16 H 1S 0.00585 0.00531 0.02224 -0.00135 0.01235 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00801 0.00072 1.10056 14 1PX 0.03161 0.02823 0.05278 1.00956 15 1PY 0.00795 0.00429 0.02899 0.02693 0.99309 16 1PZ 0.03353 0.02078 -0.03461 -0.00523 -0.02304 17 8 C 1S 0.00203 0.00161 0.28490 0.01661 -0.48757 18 1PX -0.00865 -0.00247 0.01656 0.36981 -0.01354 19 1PY 0.00212 -0.00098 0.48757 0.01364 -0.64804 20 1PZ -0.00719 -0.00104 0.03089 0.24244 -0.01651 21 9 H 1S 0.00015 0.00670 0.56720 0.42549 0.38009 22 10 H 1S 0.00247 0.00308 -0.01954 -0.00766 0.01995 23 11 C 1S 0.00897 0.00882 -0.00276 -0.00709 0.00748 24 1PX -0.03440 -0.03341 -0.00241 0.00220 0.02565 25 1PY 0.01417 0.01341 -0.01311 -0.01876 0.01552 26 1PZ -0.02080 -0.01841 -0.00890 -0.01477 -0.00069 27 12 H 1S -0.00197 -0.00233 0.04892 0.00309 -0.06705 28 13 H 1S 0.00585 0.00253 -0.01653 -0.03882 0.01708 29 14 C 1S -0.00044 0.00666 0.29853 -0.36411 0.23881 30 1PX -0.02490 -0.01389 0.33402 0.19638 0.30663 31 1PY -0.00040 -0.00271 -0.25609 0.34414 -0.06648 32 1PZ -0.01253 -0.01079 -0.27037 0.51660 -0.18074 33 15 H 1S 0.00681 0.00619 -0.01343 0.01604 -0.00252 34 16 H 1S 0.00609 0.00105 0.00167 0.02993 -0.00607 16 17 18 19 20 16 1PZ 1.05070 17 8 C 1S 0.03088 1.10056 18 1PX 0.24244 0.05278 1.00956 19 1PY 0.01653 -0.02899 -0.02693 0.99308 20 1PZ 0.31147 -0.03461 -0.00523 0.02304 1.05070 21 9 H 1S -0.56413 -0.01954 -0.00766 -0.01995 -0.01000 22 10 H 1S -0.01000 0.56720 0.42552 -0.38004 -0.56413 23 11 C 1S -0.01580 0.29853 -0.36408 -0.23885 0.25176 24 1PX -0.02079 0.33399 0.19645 -0.30660 0.62764 25 1PY -0.00114 0.25613 -0.34412 -0.06654 0.12776 26 1PZ -0.01488 -0.27037 0.51658 0.18079 0.07684 27 12 H 1S 0.00971 -0.01343 0.01604 0.00252 -0.00266 28 13 H 1S -0.03439 0.00167 0.02993 0.00607 0.00069 29 14 C 1S 0.25176 -0.00276 -0.00709 -0.00748 -0.01580 30 1PX 0.62765 -0.00241 0.00221 -0.02565 -0.02079 31 1PY -0.12769 0.01311 0.01876 0.01552 0.00113 32 1PZ 0.07683 -0.00890 -0.01477 0.00069 -0.01488 33 15 H 1S -0.00266 0.04892 0.00308 0.06705 0.00971 34 16 H 1S 0.00069 -0.01653 -0.03882 -0.01708 -0.03439 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.03982 -0.01270 1.12397 24 1PX 0.05911 -0.01419 -0.03118 0.98519 25 1PY 0.02668 -0.00702 -0.03049 -0.00293 1.08813 26 1PZ -0.02001 0.02011 0.03544 -0.02438 0.04793 27 12 H 1S -0.01274 -0.01991 0.55287 -0.07276 -0.80673 28 13 H 1S 0.00759 0.07758 0.55216 -0.24678 0.30650 29 14 C 1S -0.01270 0.03982 -0.03375 0.04139 -0.02946 30 1PX -0.01419 0.05911 0.04138 -0.22931 0.07223 31 1PY 0.00702 -0.02667 0.02946 -0.07226 0.02696 32 1PZ 0.02011 -0.02001 0.01850 -0.12795 0.04458 33 15 H 1S -0.01991 -0.01274 0.01343 -0.01322 0.00996 34 16 H 1S 0.07758 0.00759 0.00452 -0.00086 0.01641 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10562 0.86534 28 13 H 1S 0.70772 -0.00634 0.85079 29 14 C 1S 0.01850 0.01343 0.00452 1.12397 30 1PX -0.12794 -0.01322 -0.00086 -0.03119 0.98518 31 1PY -0.04459 -0.00996 -0.01641 0.03049 0.00292 32 1PZ -0.11508 -0.00218 0.00242 0.03544 -0.02438 33 15 H 1S -0.00218 0.00219 0.00060 0.55287 -0.07283 34 16 H 1S 0.00242 0.00060 0.04883 0.55216 -0.24675 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04793 1.07115 33 15 H 1S 0.80673 -0.10561 0.86534 34 16 H 1S -0.30652 0.70772 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 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 0.86255 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02285 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 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 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00956 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 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 1PZ 1.05070 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00956 19 1PY 0.00000 0.00000 0.00000 0.99308 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98519 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02285 3 1PY 1.02276 4 1PZ 1.11572 5 2 H 1S 0.85614 6 3 H 1S 0.86255 7 4 C 1S 1.11901 8 1PX 1.02285 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00956 15 1PY 0.99309 16 1PZ 1.05070 17 8 C 1S 1.10056 18 1PX 1.00956 19 1PY 0.99308 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98519 25 1PY 1.08813 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98518 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856143 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280326 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153907 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153903 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268442 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268439 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280329 2 H 0.143857 3 H 0.137448 4 C -0.280326 5 H 0.137449 6 H 0.143857 7 C -0.153907 8 C -0.153903 9 H 0.137503 10 H 0.137503 11 C -0.268442 12 H 0.134659 13 H 0.149206 14 C -0.268439 15 H 0.134659 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000976 4 C 0.000979 7 C -0.016403 8 C -0.016400 11 C 0.015423 14 C 0.015426 APT charges: 1 1 C -0.303758 2 H 0.135704 3 H 0.150696 4 C -0.303755 5 H 0.150696 6 H 0.135703 7 C -0.194376 8 C -0.194365 9 H 0.154275 10 H 0.154273 11 C -0.219741 12 H 0.154925 13 H 0.122228 14 C -0.219733 15 H 0.154926 16 H 0.122227 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017358 4 C -0.017356 7 C -0.040101 8 C -0.040092 11 C 0.057413 14 C 0.057420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470549037D+02 E-N=-2.461440937366D+02 KE=-2.102706922844D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941261 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588257 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462289 -0.453821 13 O -0.461049 -0.480589 14 O -0.440219 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360861 17 O -0.325329 -0.354729 18 V 0.017321 -0.260070 19 V 0.030665 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211598 26 V 0.218228 -0.178891 27 V 0.224918 -0.243706 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239729 -0.207082 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706922844D+01 Exact polarizability: 62.762 0.000 67.156 -6.714 0.000 33.559 Approx polarizability: 52.479 0.000 60.150 -7.643 0.000 24.972 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 --- -948.7294 -2.3389 -1.0714 -0.1779 -0.0063 2.7368 Low frequencies --- 3.9875 145.0633 200.5286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133001 4.9021901 3.6312773 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 -- -948.7294 145.0633 200.5286 Red. masses -- 6.8314 2.0454 4.7269 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7320 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 7 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 9 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 10 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 12 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 13 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 14 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 15 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 16 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3178 355.0720 406.8710 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 3 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 6 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 7 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 9 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 10 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 11 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 12 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 13 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4472 592.4205 662.0139 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5578 3.2334 5.9965 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 3 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 7 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 8 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 9 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 10 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 11 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 12 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 13 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 14 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 15 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 16 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9482 796.7877 863.1658 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7716 0.0022 9.0546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 3 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 6 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 7 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 8 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 9 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 12 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 14 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9680 924.2074 927.0325 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9061 26.7717 0.8795 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 0.24 0.01 0.07 0.10 -0.02 0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 0.07 -0.02 0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 0.10 0.02 0.03 -0.46 -0.02 -0.13 7 6 0.01 0.04 0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 8 6 0.01 -0.04 0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 9 1 -0.20 -0.06 -0.19 0.34 0.02 0.27 0.00 0.02 0.03 10 1 -0.20 0.06 -0.19 0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.03 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 13 1 -0.27 0.26 -0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 14 6 -0.03 0.01 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 15 1 -0.32 -0.02 0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 16 1 -0.27 -0.26 -0.21 0.27 -0.11 0.05 0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6952 973.5342 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4569 2.0767 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 3 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 4 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 6 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 8 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 9 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 12 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 14 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8450 1092.2934 1092.6743 Red. masses -- 1.4825 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1482 111.4486 2.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 2 1 0.20 -0.04 0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 3 1 0.13 -0.02 0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 -0.13 -0.02 -0.08 0.30 0.07 0.16 0.27 0.09 0.13 6 1 -0.20 -0.04 -0.05 0.36 0.08 0.11 0.35 0.01 0.07 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.00 8 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.02 0.00 9 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 10 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 11 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 12 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 -0.32 0.03 -0.09 13 1 0.15 0.31 -0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 14 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 15 1 0.39 -0.05 -0.28 0.25 0.04 0.15 0.32 0.03 0.10 16 1 -0.15 0.31 0.10 0.33 0.05 0.11 0.33 0.14 0.15 22 23 24 A A A Frequencies -- 1132.4208 1176.4482 1247.8512 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 9 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 12 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 15 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 16 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0813 1306.1347 1324.1641 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.28 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 10 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.16 0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 14 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2352 1388.7120 1443.9818 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6733 15.5369 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 3 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 7 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 8 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 9 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 10 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 11 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 12 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 13 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 15 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.9072 1609.7324 2704.6731 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7608 4.6858 IR Inten -- 1.6008 0.1671 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 7 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 12 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 13 1 -0.11 0.14 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 14 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 16 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7070 2711.7444 2735.7988 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4454 10.0131 86.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 3 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 13 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 16 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0779 2758.4344 2762.5913 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8872 90.7856 28.1738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 3 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 12 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 13 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 15 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 16 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7500 2771.6705 2774.1353 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0695 24.7697 140.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 7 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 10 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 11 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 12 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 15 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 410.24720 466.79935 734.93069 X 0.99964 -0.00002 -0.02685 Y 0.00002 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86620 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.80 510.87 585.40 (Kelvin) 672.55 852.36 952.49 1025.77 1146.40 1241.90 1291.97 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129063D-45 -45.889197 -105.663781 Total V=0 0.357031D+14 13.552706 31.206259 Vib (Bot) 0.328812D-58 -58.483052 -134.662204 Vib (Bot) 1 0.139976D+01 0.146053 0.336299 Vib (Bot) 2 0.994147D+00 -0.002549 -0.005870 Vib (Bot) 3 0.708850D+00 -0.149446 -0.344112 Vib (Bot) 4 0.517893D+00 -0.285760 -0.657987 Vib (Bot) 5 0.435852D+00 -0.360661 -0.830453 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370369 Vib (V=0) 0.909601D+01 0.958851 2.207836 Vib (V=0) 1 0.198638D+01 0.298062 0.686313 Vib (V=0) 2 0.161280D+01 0.207581 0.477973 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198744 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128058 11.807789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001772 0.000001460 0.000000553 2 1 0.000000280 0.000000016 -0.000000234 3 1 0.000000292 0.000000036 -0.000000016 4 6 -0.000000608 -0.000001693 0.000000582 5 1 0.000000299 0.000000086 -0.000000090 6 1 0.000000039 -0.000000002 -0.000000024 7 6 -0.000000723 0.000001042 -0.000000574 8 6 -0.000000538 -0.000001336 -0.000000781 9 1 -0.000000112 -0.000000032 0.000000078 10 1 -0.000000124 -0.000000002 0.000000094 11 6 0.000002103 0.000000527 -0.000000018 12 1 -0.000000222 0.000000114 0.000000118 13 1 -0.000000209 -0.000000036 0.000000209 14 6 0.000001446 -0.000000070 0.000000007 15 1 -0.000000089 -0.000000075 0.000000054 16 1 -0.000000062 -0.000000036 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000663 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001345 RMS 0.000000256 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09074 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02885 0.03174 Eigenvalues --- 0.03907 0.04340 0.04543 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06927 0.08344 0.09932 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26005 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39974 0.54356 Eigenvalues --- 0.55795 0.63921 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 A29 1 0.57062 0.51313 -0.21233 -0.19373 0.17082 D42 R11 R3 D45 R5 1 0.16622 0.15524 -0.15263 0.14905 0.13927 Angle between quadratic step and forces= 92.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R5 4.40839 0.00000 0.00000 0.00000 0.00000 4.40839 R6 4.29986 0.00000 0.00000 0.00001 0.00001 4.29987 R7 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 3.99623 0.00000 0.00000 0.00003 0.00003 3.99626 R10 4.40838 0.00000 0.00000 0.00000 0.00000 4.40839 R11 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R19 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A4 2.04296 0.00000 0.00000 0.00001 0.00001 2.04296 A5 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A6 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A7 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A8 1.72113 0.00000 0.00000 0.00000 0.00000 1.72113 A9 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A10 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A11 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A12 1.72112 0.00000 0.00000 0.00000 0.00000 1.72113 A13 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A14 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A15 1.28236 0.00000 0.00000 0.00000 0.00000 1.28235 A16 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A17 2.04298 0.00000 0.00000 -0.00001 -0.00001 2.04296 A18 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A19 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A20 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A23 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A24 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A25 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A26 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A27 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A28 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A29 1.41995 0.00000 0.00000 -0.00001 -0.00001 1.41994 A30 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A31 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A32 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A33 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A34 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 2.71428 0.00000 0.00000 0.00000 0.00000 2.71429 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D4 -2.24525 0.00000 0.00000 0.00000 0.00000 -2.24525 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D7 1.78041 0.00000 0.00000 0.00001 0.00001 1.78043 D8 1.32364 0.00000 0.00000 0.00001 0.00001 1.32365 D9 -1.78044 0.00000 0.00000 0.00001 0.00001 -1.78043 D10 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -0.45679 0.00000 0.00000 0.00001 0.00001 -0.45678 D13 -1.32366 0.00000 0.00000 0.00001 0.00001 -1.32365 D14 2.24525 0.00000 0.00000 0.00000 0.00000 2.24525 D15 0.45677 0.00000 0.00000 0.00001 0.00001 0.45678 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 1.23550 0.00000 0.00000 -0.00001 -0.00001 1.23549 D18 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D19 -3.05444 0.00000 0.00000 -0.00001 -0.00001 -3.05445 D20 1.04972 0.00000 0.00000 -0.00001 -0.00001 1.04971 D21 -0.90881 0.00000 0.00000 -0.00001 -0.00001 -0.90882 D22 -3.08784 0.00000 0.00000 -0.00001 -0.00001 -3.08785 D23 0.87112 0.00000 0.00000 0.00001 0.00001 0.87113 D24 0.90883 0.00000 0.00000 -0.00001 -0.00001 0.90882 D25 3.08786 0.00000 0.00000 -0.00001 -0.00001 3.08785 D26 3.05446 0.00000 0.00000 -0.00001 -0.00001 3.05445 D27 -1.04970 0.00000 0.00000 -0.00001 -0.00001 -1.04971 D28 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D29 0.94355 0.00000 0.00000 -0.00001 -0.00001 0.94354 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D32 2.96261 0.00000 0.00000 0.00001 0.00001 2.96261 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.04069 0.00000 0.00000 0.00001 0.00001 -1.04069 D35 -2.97160 0.00000 0.00000 0.00000 0.00000 -2.97159 D36 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D37 1.91871 0.00000 0.00000 0.00001 0.00001 1.91871 D38 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01219 D39 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D40 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D41 2.97159 0.00000 0.00000 0.00001 0.00001 2.97159 D42 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D43 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D44 0.01218 0.00000 0.00000 0.00001 0.00001 0.01219 D45 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D46 2.14213 0.00000 0.00000 0.00001 0.00001 2.14214 D47 -1.38493 0.00000 0.00000 0.00000 0.00000 -1.38493 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy= 3.918979D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3328 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2754 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3328 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3798 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2046 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6501 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.0736 -DE/DX = 0.0 ! ! A4 A(2,1,13) 117.0529 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.6109 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8875 -DE/DX = 0.0 ! ! A8 A(4,1,13) 98.6137 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9014 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6499 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8875 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6132 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2045 -DE/DX = 0.0 ! ! A14 A(5,4,14) 89.611 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.4736 -DE/DX = 0.0 ! ! A16 A(6,4,14) 90.0745 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.054 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3418 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.713 -DE/DX = 0.0 ! ! A20 A(9,7,14) 120.141 -DE/DX = 0.0 ! ! A21 A(7,8,10) 118.3418 -DE/DX = 0.0 ! ! A22 A(7,8,11) 120.7131 -DE/DX = 0.0 ! ! A23 A(10,8,11) 120.141 -DE/DX = 0.0 ! ! A24 A(1,11,8) 99.9243 -DE/DX = 0.0 ! ! A25 A(1,11,12) 102.0633 -DE/DX = 0.0 ! ! A26 A(8,11,12) 120.9587 -DE/DX = 0.0 ! ! A27 A(8,11,13) 121.7655 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.3664 -DE/DX = 0.0 ! ! A29 A(3,13,11) 81.3571 -DE/DX = 0.0 ! ! A30 A(4,14,7) 99.9245 -DE/DX = 0.0 ! ! A31 A(4,14,15) 102.0633 -DE/DX = 0.0 ! ! A32 A(7,14,15) 120.9585 -DE/DX = 0.0 ! ! A33 A(7,14,16) 121.7652 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3663 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5171 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -102.472 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -128.6433 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.0007 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5173 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 102.0103 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 75.8389 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -102.0116 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 102.4718 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -0.0006 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -26.172 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -75.8401 -DE/DX = 0.0 ! ! D14 D(13,1,4,6) 128.6434 -DE/DX = 0.0 ! ! D15 D(13,1,4,14) 26.1709 -DE/DX = 0.0 ! ! D16 D(13,1,4,16) -0.0005 -DE/DX = 0.0 ! ! D17 D(2,1,11,8) 70.7889 -DE/DX = 0.0 ! ! D18 D(2,1,11,12) -54.0603 -DE/DX = 0.0 ! ! D19 D(3,1,11,8) -175.0064 -DE/DX = 0.0 ! ! D20 D(3,1,11,12) 60.1444 -DE/DX = 0.0 ! ! D21 D(4,1,11,8) -52.0712 -DE/DX = 0.0 ! ! D22 D(4,1,11,12) -176.9204 -DE/DX = 0.0 ! ! D23 D(11,3,13,1) 49.9117 -DE/DX = 0.0 ! ! D24 D(1,4,14,7) 52.0723 -DE/DX = 0.0 ! ! D25 D(1,4,14,15) 176.9215 -DE/DX = 0.0 ! ! D26 D(5,4,14,7) 175.0074 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -60.1434 -DE/DX = 0.0 ! ! D28 D(6,4,14,7) -70.788 -DE/DX = 0.0 ! ! D29 D(6,4,14,15) 54.0612 -DE/DX = 0.0 ! ! D30 D(9,7,8,10) -0.0001 -DE/DX = 0.0 ! ! D31 D(9,7,8,11) -169.7452 -DE/DX = 0.0 ! ! D32 D(14,7,8,10) 169.745 -DE/DX = 0.0 ! ! D33 D(14,7,8,11) -0.0002 -DE/DX = 0.0 ! ! D34 D(8,7,14,4) -59.6274 -DE/DX = 0.0 ! ! D35 D(8,7,14,15) -170.26 -DE/DX = 0.0 ! ! D36 D(8,7,14,16) 33.4757 -DE/DX = 0.0 ! ! D37 D(9,7,14,4) 109.9337 -DE/DX = 0.0 ! ! D38 D(9,7,14,15) -0.6988 -DE/DX = 0.0 ! ! D39 D(9,7,14,16) -156.9632 -DE/DX = 0.0 ! ! D40 D(7,8,11,1) 59.6269 -DE/DX = 0.0 ! ! D41 D(7,8,11,12) 170.2594 -DE/DX = 0.0 ! ! D42 D(7,8,11,13) -33.4751 -DE/DX = 0.0 ! ! D43 D(10,8,11,1) -109.9344 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) 0.6981 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 156.9637 -DE/DX = 0.0 ! ! D46 D(8,11,13,3) 122.7351 -DE/DX = 0.0 ! ! D47 D(12,11,13,3) -79.3507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|MPG15|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ts_ca lc_1||0,1|C,-0.1530014349,-0.161250616,0.0170313056|H,-0.3845721843,0. 3552978163,-0.9066334628|H,0.268960967,0.4729304015,0.7865834193|C,0.0 609661665,-1.5263103747,0.0261705237|H,0.6551607662,-1.9908571884,0.80 30740337|H,0.0004442512,-2.1009595338,-0.8901923943|C,-2.619748227,-1. 9618660382,-0.0487531334|C,-2.8382713247,-0.5678138696,-0.0580941209|H ,-3.1057399763,-2.5668013273,-0.8137657879|H,-3.4844797511,-0.15065410 23,-0.8299567955|C,-2.0910875273,0.2680206901,0.7461756076|H,-2.142699 1847,1.3426729892,0.6321046633|H,-1.7386336908,-0.0446989875,1.7241420 606|C,-1.6543014942,-2.5183975144,0.7648448995|H,-1.3743940316,-3.5586 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00000072,-0.00000104,0.00000057,0.00000054,0.00000134,0.00000078,0.000 00011,0.00000003,-0.00000008,0.00000012,0.,-0.00000009,-0.00000210,-0. 00000053,0.00000002,0.00000022,-0.00000011,-0.00000012,0.00000021,0.00 000004,-0.00000021,-0.00000145,0.00000007,0.,0.00000009,0.00000008,-0. 00000005,0.00000006,0.00000004,-0.00000004|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:31:49 2018.