Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_1_TS_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36223 0.04644 0. C -0.41779 0.58045 0.81426 H -1.66801 0.51142 -0.93205 H -1.66733 -0.98885 0.08171 H 0.04702 -0.01516 1.6 C -0.14383 1.99623 0.82187 C -0.81186 2.85278 0.01307 H 0.50993 2.36593 1.61249 H -0.7224 3.92577 0.11342 H -1.28896 2.54774 -0.91148 C -3.11291 1.09128 0.7719 C -2.88609 2.42683 0.778 H -3.00083 0.48854 1.66543 H -3.66619 0.60564 -0.02268 H -3.21948 3.07467 -0.02143 H -2.56001 2.95127 1.66679 Add virtual bond connecting atoms C11 and C1 Dist= 4.12D+00. Add virtual bond connecting atoms C11 and H3 Dist= 4.36D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.25D+00. Add virtual bond connecting atoms C12 and H10 Dist= 4.40D+00. Add virtual bond connecting atoms H14 and H3 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3565 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0824 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.18 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.09 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4421 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.3081 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.1974 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3543 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.2514 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.328 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3547 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.8792 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8341 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.0846 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.2728 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 101.8492 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.9623 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 121.461 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 116.8485 calculate D2E/DX2 analytically ! ! A9 A(1,3,14) 85.3652 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.6068 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 116.7796 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.95 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 122.0961 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 123.2572 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 97.5784 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 113.2474 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 103.439 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.8557 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.6929 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 86.306 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 98.4062 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 113.8437 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 121.8257 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.0618 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.0988 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 109.8305 calculate D2E/DX2 analytically ! ! A27 A(7,12,15) 85.3855 calculate D2E/DX2 analytically ! ! A28 A(7,12,16) 84.8225 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 99.3694 calculate D2E/DX2 analytically ! ! A30 A(10,12,15) 69.1443 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 111.3526 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 122.3811 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 122.1321 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.1794 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -164.446 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 25.6395 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -1.6811 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -171.5956 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) 108.4419 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -61.4726 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,14) -119.4596 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,14) 76.444 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 52.8405 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -69.8933 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 175.6771 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 178.2447 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 55.5109 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -58.9187 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,7) -0.3222 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,8) 170.4221 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) -170.6327 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 0.1115 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,14) -121.7555 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 170.6433 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) -23.7771 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) 59.5306 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.2817 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 165.8613 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) -110.831 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) -51.3022 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) -174.1258 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) 71.0444 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) -176.9574 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) 60.2191 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) -54.6107 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,7) -0.7425 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) 25.4004 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,15) 96.5783 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -97.2433 calculate D2E/DX2 analytically ! ! D36 D(3,11,12,7) -26.9388 calculate D2E/DX2 analytically ! ! D37 D(3,11,12,10) -0.7959 calculate D2E/DX2 analytically ! ! D38 D(3,11,12,15) 70.382 calculate D2E/DX2 analytically ! ! D39 D(3,11,12,16) -123.4396 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,7) 97.997 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) 124.1399 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) -164.6823 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 1.4961 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,7) -99.1009 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) -72.958 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -1.7802 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) 164.3982 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 -1.362229 0.046440 0.000000 2 6 0 -0.417793 0.580447 0.814261 3 1 0 -1.668012 0.511425 -0.932045 4 1 0 -1.667329 -0.988854 0.081705 5 1 0 0.047025 -0.015156 1.599999 6 6 0 -0.143834 1.996232 0.821870 7 6 0 -0.811855 2.852779 0.013074 8 1 0 0.509927 2.365928 1.612491 9 1 0 -0.722395 3.925769 0.113422 10 1 0 -1.288962 2.547743 -0.911482 11 6 0 -3.112907 1.091285 0.771899 12 6 0 -2.886090 2.426832 0.778001 13 1 0 -3.000825 0.488537 1.665434 14 1 0 -3.666189 0.605640 -0.022681 15 1 0 -3.219483 3.074675 -0.021429 16 1 0 -2.560013 2.951269 1.666785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356519 0.000000 3 H 1.085552 2.148813 0.000000 4 H 1.082403 2.135576 1.810670 0.000000 5 H 2.133023 1.090038 3.103206 2.488436 0.000000 6 C 2.441648 1.442067 2.757533 3.432145 2.165085 7 C 2.859829 2.441450 2.666120 3.936330 3.388371 8 H 3.388970 2.164666 3.828481 4.282326 2.425695 9 H 3.933376 3.431492 3.693905 5.004740 4.281683 10 H 2.663209 2.758148 2.071399 3.692844 3.828949 11 C 2.180001 2.743427 2.308113 2.625460 3.448932 12 C 2.931502 3.082684 2.841963 3.692847 3.904120 13 H 2.377839 2.721212 2.919557 2.543441 3.089883 14 H 2.370960 3.354576 2.197392 2.559052 4.099565 15 H 3.552472 3.843048 3.131539 4.351102 4.779766 16 H 3.556809 3.307068 3.674564 4.339808 3.949783 6 7 8 9 10 6 C 0.000000 7 C 1.354281 0.000000 8 H 1.090486 2.131259 0.000000 9 H 2.135356 1.081379 2.489765 0.000000 10 H 2.149417 1.084196 3.104754 1.808420 0.000000 11 C 3.104323 2.995583 3.931442 3.765958 2.877815 12 C 2.776204 2.251443 3.497573 2.714784 2.328044 13 H 3.338734 3.620984 3.981555 4.406194 3.716356 14 H 3.879948 3.632924 4.817919 4.439336 3.195769 15 H 3.366572 2.418078 4.132858 2.641589 2.190151 16 H 2.732014 2.408426 3.125716 2.596041 2.902734 11 12 13 14 15 11 C 0.000000 12 C 1.354684 0.000000 13 H 1.083638 2.134874 0.000000 14 H 1.083203 2.136910 1.818283 0.000000 15 H 2.138823 1.081638 3.095388 2.509120 0.000000 16 H 2.136833 1.082265 2.501872 3.095141 1.816644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151785 1.462931 0.522757 2 6 0 1.096220 0.928922 -0.291504 3 1 0 -0.153999 0.997946 1.454802 4 1 0 -0.153313 2.498225 0.441052 5 1 0 1.561039 1.524524 -1.077242 6 6 0 1.370176 -0.486864 -0.299113 7 6 0 0.702153 -1.343409 0.509683 8 1 0 2.023936 -0.856561 -1.089734 9 1 0 0.791611 -2.416399 0.409335 10 1 0 0.225047 -1.038372 1.434239 11 6 0 -1.598895 0.418089 -0.249142 12 6 0 -1.372081 -0.917458 -0.255244 13 1 0 -1.486812 1.020837 -1.142677 14 1 0 -2.152176 0.903735 0.545438 15 1 0 -1.705475 -1.565301 0.544186 16 1 0 -1.046005 -1.441896 -1.144028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3368387 3.7468787 2.3928520 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.286831543174 2.764538400399 0.987867851616 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 C2 Shell 2 SP 6 bf 5 - 8 2.071555030173 1.755408051679 -0.550862439074 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 H3 Shell 3 S 6 bf 9 - 9 -0.291016239980 1.885845184218 2.749177645141 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 H4 Shell 4 S 6 bf 10 - 10 -0.289720210499 4.720961614698 0.833467777928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.949935874352 2.880932949134 -2.035692071275 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.589257466390 -0.920038837670 -0.565241365219 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 C7 Shell 7 SP 6 bf 16 - 19 1.326877672906 -2.538675706991 0.963161572155 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 H8 Shell 8 S 6 bf 20 - 20 3.824685395266 -1.618665359894 -2.059298530127 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 H9 Shell 9 S 6 bf 21 - 21 1.495928748948 -4.566333269120 0.773531334172 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 0.425277193879 -1.962239506058 2.710319206671 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 -3.021474147193 0.790073737965 -0.470809860632 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 C12 Shell 12 SP 6 bf 27 - 30 -2.592856894389 -1.733745137933 -0.482340969495 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 H13 Shell 13 S 6 bf 31 - 31 -2.809667714759 1.929101985682 -2.159346300780 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 H14 Shell 14 S 6 bf 32 - 32 -4.067023870758 1.707811757495 1.030728730036 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 H15 Shell 15 S 6 bf 33 - 33 -3.222880667722 -2.957989796928 1.028362792918 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 -1.976662535089 -2.724788603922 -2.161899320786 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 143.5393252229 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) = 0.107585266367 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0051 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 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= 48 RMS=1.63D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=2.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.38D-04 Max=4.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.42D-05 Max=6.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=1.83D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.77D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.83D-08 Max=6.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.35D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=8.82D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.05841 -0.95853 -0.93362 -0.80527 -0.75249 Alpha occ. eigenvalues -- -0.66081 -0.62067 -0.58871 -0.53719 -0.51566 Alpha occ. eigenvalues -- -0.50770 -0.46076 -0.45470 -0.43922 -0.42903 Alpha occ. eigenvalues -- -0.33906 -0.33152 Alpha virt. eigenvalues -- 0.01602 0.03903 0.09197 0.17611 0.19502 Alpha virt. eigenvalues -- 0.20986 0.21552 0.21700 0.21988 0.22155 Alpha virt. eigenvalues -- 0.22886 0.23598 0.23729 0.23867 0.24634 Alpha virt. eigenvalues -- 0.24658 0.24900 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05841 -0.95853 -0.93362 -0.80527 -0.75249 1 1 C 1S 0.35812 -0.06825 0.47501 0.35791 -0.03783 2 1PX 0.05770 -0.11204 0.06615 -0.08802 -0.15642 3 1PY -0.08999 0.02137 0.01394 0.07115 -0.00103 4 1PZ -0.06298 0.03572 -0.06864 0.12489 0.05513 5 2 C 1S 0.42090 -0.26863 0.31874 -0.28452 -0.16630 6 1PX -0.07681 -0.03083 -0.11840 -0.18270 0.00751 7 1PY -0.07226 0.06804 0.18441 0.16878 -0.11286 8 1PZ 0.06425 -0.01118 0.07233 0.18420 -0.01514 9 3 H 1S 0.16589 0.00414 0.16993 0.23372 0.04014 10 4 H 1S 0.12425 -0.00581 0.22191 0.21402 0.01169 11 5 H 1S 0.14005 -0.10778 0.14428 -0.19701 -0.10378 12 6 C 1S 0.41655 -0.31601 -0.28269 -0.27501 0.17803 13 1PX -0.09580 0.00507 0.04235 -0.10563 0.04466 14 1PY 0.04144 -0.03943 0.22330 -0.23309 -0.09965 15 1PZ 0.06383 -0.02307 -0.06923 0.18332 -0.00264 16 7 C 1S 0.34609 -0.14819 -0.46308 0.36448 0.02007 17 1PX 0.02138 -0.09796 -0.05045 -0.05171 0.14414 18 1PY 0.10663 -0.06279 -0.00727 -0.09829 0.05155 19 1PZ -0.06086 0.04804 0.06445 0.11967 -0.06780 20 8 H 1S 0.13825 -0.12876 -0.12862 -0.19188 0.11783 21 9 H 1S 0.11823 -0.04345 -0.21822 0.21628 -0.01569 22 10 H 1S 0.16119 -0.02487 -0.17142 0.23416 -0.05946 23 11 C 1S 0.27856 0.52017 0.05539 -0.10444 0.40990 24 1PX 0.05456 -0.00821 0.01814 0.03076 -0.07579 25 1PY -0.05490 -0.15019 0.09394 0.09166 0.27943 26 1PZ 0.01237 -0.00226 0.01069 0.05799 0.00064 27 12 C 1S 0.27212 0.50339 -0.14650 -0.12664 -0.40868 28 1PX 0.03053 -0.06150 -0.03244 0.05530 -0.03047 29 1PY 0.07375 0.15045 0.05475 -0.06127 0.28908 30 1PZ 0.01211 -0.00180 -0.00728 0.05476 -0.00276 31 13 H 1S 0.12057 0.19927 0.05661 -0.04376 0.27616 32 14 H 1S 0.11554 0.21223 0.05274 -0.00093 0.29301 33 15 H 1S 0.11217 0.19990 -0.08921 -0.01602 -0.29413 34 16 H 1S 0.11720 0.18687 -0.09135 -0.05667 -0.27593 6 7 8 9 10 O O O O O Eigenvalues -- -0.66081 -0.62067 -0.58871 -0.53719 -0.51566 1 1 C 1S -0.24209 0.06539 -0.01181 -0.00377 0.04464 2 1PX 0.17524 -0.04082 -0.09808 -0.26244 0.00752 3 1PY -0.08285 0.35509 0.08130 0.00569 -0.03819 4 1PZ -0.25769 -0.14743 0.14667 0.28723 0.18150 5 2 C 1S 0.27920 -0.00828 0.02844 -0.01899 -0.00315 6 1PX 0.03837 0.06450 0.19863 0.21071 0.10521 7 1PY 0.17177 0.32280 0.00212 -0.24603 0.02189 8 1PZ -0.12401 -0.22619 -0.14591 -0.19055 -0.01416 9 3 H 1S -0.24683 -0.14959 0.09768 0.22813 0.14362 10 4 H 1S -0.18870 0.26785 0.05904 0.04724 -0.02100 11 5 H 1S 0.25842 0.23548 0.14432 0.06106 0.05030 12 6 C 1S -0.27843 -0.00069 0.01903 -0.01372 -0.02527 13 1PX -0.09808 0.18227 0.17791 0.10159 0.16585 14 1PY 0.13608 -0.27621 0.07755 0.30694 0.02606 15 1PZ 0.11751 -0.23379 -0.14040 -0.18590 -0.10280 16 7 C 1S 0.24401 0.05748 -0.00433 -0.00377 0.02307 17 1PX -0.13340 0.09432 -0.06304 -0.24442 -0.00039 18 1PY -0.15618 -0.33569 -0.11785 -0.09194 -0.16246 19 1PZ 0.24659 -0.15829 0.14759 0.29043 0.13924 20 8 H 1S -0.25199 0.24302 0.13383 0.06321 0.10951 21 9 H 1S 0.19748 0.25906 0.06507 0.03701 0.11595 22 10 H 1S 0.24007 -0.15478 0.10221 0.23524 0.06983 23 11 C 1S 0.14611 0.00755 -0.00376 -0.02428 0.01331 24 1PX -0.04023 -0.01368 -0.19418 0.08561 0.17908 25 1PY 0.09097 0.06582 0.00956 0.23006 -0.52572 26 1PZ -0.05188 -0.13264 0.43802 -0.20580 -0.03812 27 12 C 1S -0.14244 0.02402 -0.00467 -0.02433 0.00811 28 1PX 0.00402 0.00762 -0.17694 0.15936 -0.01087 29 1PY 0.10296 -0.07619 -0.07584 -0.18648 0.55544 30 1PZ 0.03082 -0.13387 0.43649 -0.21171 -0.05216 31 13 H 1S 0.12781 0.10580 -0.24576 0.19910 -0.17710 32 14 H 1S 0.07290 -0.03333 0.28305 -0.05795 -0.25078 33 15 H 1S -0.08207 -0.02299 0.28072 -0.05959 -0.26195 34 16 H 1S -0.11614 0.11605 -0.24520 0.20274 -0.16675 11 12 13 14 15 O O O O O Eigenvalues -- -0.50770 -0.46076 -0.45470 -0.43922 -0.42903 1 1 C 1S -0.04313 -0.04262 0.00179 -0.00708 0.00096 2 1PX -0.16480 -0.09262 0.31696 0.00992 0.09647 3 1PY 0.46382 -0.08443 0.04268 -0.33200 0.08337 4 1PZ -0.04320 0.32361 0.22677 0.06288 -0.19774 5 2 C 1S -0.05696 0.07753 0.01884 -0.04983 -0.02121 6 1PX 0.17930 0.25037 0.28413 -0.08014 -0.11287 7 1PY 0.05203 0.07407 0.17637 0.41139 0.00102 8 1PZ -0.22738 -0.19537 0.30019 -0.17089 0.12364 9 3 H 1S -0.14071 0.23430 0.06096 0.17955 -0.16300 10 4 H 1S 0.34156 -0.08726 -0.05150 -0.27506 0.05542 11 5 H 1S 0.16639 0.27873 0.01428 0.23516 -0.13303 12 6 C 1S 0.05182 -0.07349 0.02523 -0.05116 0.01989 13 1PX -0.12545 -0.22143 0.35899 0.07415 0.10828 14 1PY -0.01888 -0.03110 -0.05532 -0.41131 0.01737 15 1PZ 0.21584 0.23212 0.26176 -0.16138 -0.12888 16 7 C 1S 0.05668 0.04201 -0.00170 -0.00643 -0.00118 17 1PX -0.00996 0.15469 0.27954 -0.09763 -0.12335 18 1PY 0.47117 -0.03285 0.07327 0.30725 0.05835 19 1PZ 0.11335 -0.29750 0.25555 0.05836 0.19947 20 8 H 1S -0.13624 -0.27848 0.05308 0.22386 0.14591 21 9 H 1S -0.32521 0.08226 -0.05937 -0.26882 -0.07146 22 10 H 1S 0.18025 -0.22966 0.08151 0.16979 0.16915 23 11 C 1S -0.01146 -0.00374 0.02096 -0.00384 0.00408 24 1PX 0.02966 -0.11209 -0.30680 0.13672 -0.16762 25 1PY -0.11329 -0.01712 0.00777 0.08632 -0.02771 26 1PZ -0.04027 0.22504 -0.20254 0.02238 0.39719 27 12 C 1S 0.01613 0.00639 0.02044 -0.00856 -0.00428 28 1PX -0.00081 0.07307 -0.28865 0.14846 0.16539 29 1PY 0.11590 -0.00043 -0.10636 -0.03630 0.03451 30 1PZ 0.02459 -0.25603 -0.16442 0.03952 -0.39621 31 13 H 1S -0.01804 -0.17197 0.10269 0.03273 -0.29384 32 14 H 1S -0.07357 0.17949 0.01556 -0.01019 0.30261 33 15 H 1S -0.03029 -0.17589 0.03331 0.00422 -0.30208 34 16 H 1S -0.05727 0.19083 0.06987 0.01860 0.29159 16 17 18 19 20 O O V V V Eigenvalues -- -0.33906 -0.33152 0.01602 0.03903 0.09197 1 1 C 1S -0.01787 -0.06767 -0.05438 -0.01919 0.03754 2 1PX -0.17289 0.39715 0.44277 -0.02446 -0.33344 3 1PY -0.05795 0.21938 0.19958 0.00139 -0.14617 4 1PZ -0.16308 0.22780 0.30130 -0.02301 -0.19988 5 2 C 1S 0.00501 0.00383 -0.00679 0.01489 0.05078 6 1PX 0.09222 0.37563 -0.30259 0.26381 0.33009 7 1PY 0.00126 0.10399 -0.10474 0.04624 0.06323 8 1PZ 0.04678 0.35884 -0.26257 0.20852 0.29956 9 3 H 1S -0.06581 -0.06231 0.02123 -0.05643 -0.01278 10 4 H 1S -0.00419 0.03430 0.00738 -0.00223 0.01804 11 5 H 1S 0.01114 -0.04088 -0.02322 -0.01068 -0.00340 12 6 C 1S 0.00411 0.00237 -0.00457 -0.01547 -0.04911 13 1PX 0.39303 -0.06305 -0.26477 -0.32829 -0.32544 14 1PY 0.05177 0.01129 -0.00341 -0.05523 -0.06321 15 1PZ 0.35414 -0.08660 -0.21899 -0.26405 -0.29255 16 7 C 1S -0.06111 0.00436 -0.05070 0.00829 -0.02974 17 1PX 0.37541 -0.33184 0.47648 0.14223 0.33956 18 1PY -0.06268 0.01281 -0.02750 0.00461 -0.01416 19 1PZ 0.16889 -0.23673 0.29655 0.10118 0.18897 20 8 H 1S -0.03672 0.02518 -0.02433 0.00415 0.00560 21 9 H 1S 0.03623 -0.01333 0.00496 -0.00269 -0.01726 22 10 H 1S -0.07901 -0.03480 0.00603 0.05407 0.01283 23 11 C 1S 0.02977 0.07052 0.02091 0.05254 -0.04446 24 1PX 0.48740 0.17622 0.05484 0.52765 -0.33218 25 1PY 0.13452 0.10342 0.03035 0.14450 -0.09433 26 1PZ 0.21119 0.05054 0.02793 0.21598 -0.14178 27 12 C 1S 0.06860 0.00078 0.03022 -0.03681 0.03604 28 1PX 0.36300 0.42015 0.20672 -0.51806 0.32954 29 1PY -0.02342 0.05335 0.00464 -0.04743 0.02412 30 1PZ 0.11418 0.18518 0.08414 -0.20334 0.13409 31 13 H 1S -0.01584 0.06843 0.03587 -0.02296 -0.00337 32 14 H 1S -0.00372 0.03666 0.04391 -0.03156 -0.00525 33 15 H 1S 0.02956 -0.01360 0.03104 0.03466 0.00222 34 16 H 1S 0.06086 -0.03347 0.02662 0.02655 0.00095 21 22 23 24 25 V V V V V Eigenvalues -- 0.17611 0.19502 0.20986 0.21552 0.21700 1 1 C 1S -0.01281 -0.10189 -0.03072 0.04936 0.14686 2 1PX -0.12231 -0.20376 -0.02561 -0.02469 0.20986 3 1PY 0.17023 -0.01129 0.05021 0.01470 -0.40861 4 1PZ -0.00027 0.31157 -0.00787 0.04690 -0.00195 5 2 C 1S -0.21093 0.02399 0.03781 -0.01655 -0.26807 6 1PX -0.13168 -0.27238 -0.01764 -0.03318 0.14249 7 1PY 0.56836 -0.02672 0.02229 -0.01200 -0.11594 8 1PZ 0.02945 0.29740 0.01487 0.02364 -0.11987 9 3 H 1S 0.08483 -0.25832 0.03856 -0.07128 -0.22967 10 4 H 1S -0.24312 0.07203 -0.03222 -0.05000 0.32042 11 5 H 1S -0.08032 0.35271 -0.02008 0.05354 0.11830 12 6 C 1S 0.21433 0.01204 0.03331 0.04149 -0.22029 13 1PX -0.09487 -0.25392 -0.00536 0.02757 0.07035 14 1PY 0.57397 -0.08222 -0.02449 -0.01421 0.16769 15 1PZ -0.01927 0.29536 0.01101 -0.01516 -0.10653 16 7 C 1S 0.01225 -0.09739 -0.02877 -0.05167 0.12406 17 1PX 0.04732 -0.18842 -0.00053 0.01498 0.02912 18 1PY 0.19642 -0.06927 -0.05270 -0.02628 0.42934 19 1PZ 0.00770 0.29815 -0.01427 -0.04215 0.01736 20 8 H 1S 0.08248 0.35511 -0.01973 -0.06599 0.10028 21 9 H 1S 0.23886 0.06589 -0.03117 0.00515 0.31715 22 10 H 1S -0.08727 -0.24946 0.04203 0.08549 -0.22343 23 11 C 1S -0.00432 0.00788 -0.02527 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29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12322 17 1PX 0.00000 1.00884 18 1PY 0.00000 0.00000 1.08769 19 1PZ 0.00000 0.00000 0.00000 1.06977 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86341 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86115 22 10 H 1S 0.00000 0.84675 23 11 C 1S 0.00000 0.00000 1.11766 24 1PX 0.00000 0.00000 0.00000 1.02389 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02618 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.11658 27 12 C 1S 0.00000 1.11807 28 1PX 0.00000 0.00000 1.02600 29 1PY 0.00000 0.00000 0.00000 1.02898 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11842 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85471 32 14 H 1S 0.00000 0.86144 33 15 H 1S 0.00000 0.00000 0.86160 34 16 H 1S 0.00000 0.00000 0.00000 0.85421 Gross orbital populations: 1 1 1 C 1S 1.12347 2 1PX 0.99324 3 1PY 1.09520 4 1PZ 1.06647 5 2 C 1S 1.10261 6 1PX 0.99838 7 1PY 0.99833 8 1PZ 1.04683 9 3 H 1S 0.84719 10 4 H 1S 0.86204 11 5 H 1S 0.86264 12 6 C 1S 1.10216 13 1PX 1.01156 14 1PY 0.97956 15 1PZ 1.04174 16 7 C 1S 1.12322 17 1PX 1.00884 18 1PY 1.08769 19 1PZ 1.06977 20 8 H 1S 0.86341 21 9 H 1S 0.86115 22 10 H 1S 0.84675 23 11 C 1S 1.11766 24 1PX 1.02389 25 1PY 1.02618 26 1PZ 1.11658 27 12 C 1S 1.11807 28 1PX 1.02600 29 1PY 1.02898 30 1PZ 1.11842 31 13 H 1S 0.85471 32 14 H 1S 0.86144 33 15 H 1S 0.86160 34 16 H 1S 0.85421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.278386 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847191 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862637 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135023 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.289528 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863408 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861152 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846755 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.284315 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.291460 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.854708 0.000000 0.000000 0.000000 14 H 0.000000 0.861442 0.000000 0.000000 15 H 0.000000 0.000000 0.861597 0.000000 16 H 0.000000 0.000000 0.000000 0.854212 Mulliken charges: 1 1 C -0.278386 2 C -0.146144 3 H 0.152809 4 H 0.137959 5 H 0.137363 6 C -0.135023 7 C -0.289528 8 H 0.136592 9 H 0.138848 10 H 0.153245 11 C -0.284315 12 C -0.291460 13 H 0.145292 14 H 0.138558 15 H 0.138403 16 H 0.145788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012382 2 C -0.008782 6 C 0.001569 7 C 0.002565 11 C -0.000465 12 C -0.007269 APT charges: 1 1 C -0.278386 2 C -0.146144 3 H 0.152809 4 H 0.137959 5 H 0.137363 6 C -0.135023 7 C -0.289528 8 H 0.136592 9 H 0.138848 10 H 0.153245 11 C -0.284315 12 C -0.291460 13 H 0.145292 14 H 0.138558 15 H 0.138403 16 H 0.145788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012382 2 C -0.008782 6 C 0.001569 7 C 0.002565 11 C -0.000465 12 C -0.007269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= -0.0060 Z= 0.1287 Tot= 0.3277 N-N= 1.435393252229D+02 E-N=-2.450542752870D+02 KE=-2.102250342231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058413 -1.073154 2 O -0.958526 -0.975030 3 O -0.933621 -0.943523 4 O -0.805270 -0.816428 5 O -0.752485 -0.778638 6 O -0.660809 -0.681734 7 O -0.620665 -0.612035 8 O -0.588713 -0.586089 9 O -0.537193 -0.502444 10 O -0.515663 -0.491991 11 O -0.507701 -0.503946 12 O -0.460762 -0.479397 13 O -0.454698 -0.446873 14 O -0.439220 -0.446993 15 O -0.429034 -0.459795 16 O -0.339062 -0.358595 17 O -0.331516 -0.354585 18 V 0.016025 -0.263061 19 V 0.039028 -0.251735 20 V 0.091968 -0.219876 21 V 0.176107 -0.176210 22 V 0.195025 -0.201896 23 V 0.209862 -0.237604 24 V 0.215519 -0.162228 25 V 0.217002 -0.196364 26 V 0.219881 -0.164806 27 V 0.221550 -0.241390 28 V 0.228863 -0.244556 29 V 0.235984 -0.196486 30 V 0.237285 -0.234479 31 V 0.238667 -0.202998 32 V 0.246344 -0.210837 33 V 0.246582 -0.216363 34 V 0.249001 -0.209305 Total kinetic energy from orbitals=-2.102250342231D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.092 -2.748 56.164 -12.576 -2.438 26.094 Calling FoFJK, ICntrl= 100147 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 0.018537867 -0.011033380 -0.008178680 2 6 0.000003972 -0.000009066 -0.000017517 3 1 -0.000004819 -0.000012420 0.000031053 4 1 -0.000004337 -0.000003131 -0.000007591 5 1 -0.000002787 -0.000000347 0.000005359 6 6 0.000001712 -0.000003863 0.000023396 7 6 0.017663162 0.003649645 -0.006543989 8 1 0.000001488 -0.000001747 -0.000003162 9 1 0.000001153 -0.000003178 0.000004517 10 1 0.000024830 -0.000011079 0.000001734 11 6 -0.018521096 0.011075149 0.008153333 12 6 -0.017696300 -0.003657062 0.006532113 13 1 0.000002228 -0.000000076 -0.000003167 14 1 -0.000004622 0.000001072 0.000006912 15 1 -0.000011178 0.000004328 0.000007179 16 1 0.000008726 0.000005157 -0.000011492 ------------------------------------------------------------------- Cartesian Forces: Max 0.018537867 RMS 0.006126754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016685158 RMS 0.002627958 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 --- -0.01295 0.00169 0.00614 0.00830 0.01048 Eigenvalues --- 0.01152 0.01321 0.01495 0.01537 0.01866 Eigenvalues --- 0.02115 0.02360 0.02542 0.02624 0.02999 Eigenvalues --- 0.03380 0.03893 0.04287 0.04512 0.05377 Eigenvalues --- 0.05824 0.06004 0.06606 0.08042 0.09089 Eigenvalues --- 0.10759 0.10981 0.12119 0.21823 0.22752 Eigenvalues --- 0.24980 0.26113 0.26432 0.27076 0.27231 Eigenvalues --- 0.27349 0.27686 0.27942 0.40307 0.60781 Eigenvalues --- 0.62310 0.70066 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D2 D47 1 0.50730 0.49580 0.24065 -0.22968 0.18912 D24 D42 D1 A9 D7 1 0.18502 -0.18304 -0.17570 0.15596 0.14594 RFO step: Lambda0=1.567006003D-02 Lambda=-4.38412822D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.02731525 RMS(Int)= 0.00149107 Iteration 2 RMS(Cart)= 0.00118630 RMS(Int)= 0.00085067 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00085067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56345 0.00064 0.00000 0.02218 0.02218 2.58563 R2 2.05140 -0.00012 0.00000 0.00001 0.00046 2.05186 R3 2.04544 0.00000 0.00000 0.00164 0.00164 2.04708 R4 4.11960 0.01669 0.00000 -0.14295 -0.14328 3.97632 R5 2.05987 0.00000 0.00000 -0.00116 -0.00116 2.05872 R6 2.72511 0.00113 0.00000 -0.02959 -0.02939 2.69572 R7 4.36170 0.00407 0.00000 -0.01231 -0.01242 4.34928 R8 4.15247 0.00220 0.00000 0.06943 0.06930 4.22177 R9 2.55922 0.00055 0.00000 0.02106 0.02127 2.58049 R10 2.06072 0.00000 0.00000 -0.00107 -0.00107 2.05966 R11 2.04351 0.00000 0.00000 0.00107 0.00107 2.04458 R12 2.04883 -0.00063 0.00000 -0.00004 0.00041 2.04925 R13 4.25461 0.01593 0.00000 -0.16731 -0.16722 4.08740 R14 4.39937 0.00322 0.00000 -0.01081 -0.01098 4.38839 R15 2.55998 -0.00115 0.00000 0.02537 0.02516 2.58514 R16 2.04778 0.00000 0.00000 0.00148 0.00148 2.04926 R17 2.04696 -0.00125 0.00000 0.00017 0.00030 2.04726 R18 2.04400 0.00000 0.00000 0.00049 0.00049 2.04449 R19 2.04518 0.00000 0.00000 0.00080 0.00080 2.04598 A1 2.14465 0.00058 0.00000 -0.00960 -0.01249 2.13216 A2 2.12641 -0.00028 0.00000 -0.01421 -0.01477 2.11164 A3 1.72935 0.00321 0.00000 0.03361 0.03388 1.76324 A4 1.97698 0.00019 0.00000 -0.00139 -0.00268 1.97430 A5 1.77760 0.00018 0.00000 -0.00344 -0.00357 1.77403 A6 2.11119 -0.00006 0.00000 -0.00697 -0.00674 2.10445 A7 2.11989 0.00012 0.00000 -0.01330 -0.01402 2.10588 A8 2.03939 0.00002 0.00000 0.01615 0.01632 2.05571 A9 1.48990 0.00554 0.00000 -0.05471 -0.05451 1.43539 A10 2.12244 -0.00002 0.00000 -0.01325 -0.01375 2.10868 A11 2.03819 0.00011 0.00000 0.01601 0.01612 2.05431 A12 2.11098 -0.00001 0.00000 -0.00671 -0.00665 2.10433 A13 2.13098 -0.00002 0.00000 -0.01050 -0.01068 2.12030 A14 2.15124 0.00063 0.00000 -0.00819 -0.01018 2.14106 A15 1.70306 0.00363 0.00000 0.03703 0.03744 1.74050 A16 1.97654 -0.00013 0.00000 -0.00014 -0.00176 1.97478 A17 1.80535 -0.00067 0.00000 -0.02830 -0.02854 1.77681 A18 1.91734 -0.00064 0.00000 0.00587 0.00575 1.92309 A19 1.51308 0.00080 0.00000 0.06129 0.06222 1.57529 A20 1.50632 -0.00104 0.00000 0.04540 0.04558 1.55190 A21 1.71751 0.00034 0.00000 0.00457 0.00522 1.72274 A22 1.98695 -0.00015 0.00000 0.06520 0.06523 2.05218 A23 2.12626 -0.00072 0.00000 -0.01771 -0.02000 2.10626 A24 2.13038 0.00129 0.00000 -0.01110 -0.01221 2.11817 A25 1.99140 -0.00033 0.00000 -0.00237 -0.00608 1.98532 A26 1.91690 -0.00138 0.00000 -0.00182 -0.00231 1.91459 A27 1.49026 0.00017 0.00000 0.04708 0.04773 1.53798 A28 1.48043 0.00103 0.00000 0.06653 0.06758 1.54802 A29 1.73432 -0.00011 0.00000 -0.00786 -0.00655 1.72777 A30 1.20680 0.00036 0.00000 0.04420 0.04388 1.25068 A31 1.94347 -0.00009 0.00000 0.07331 0.07296 2.01643 A32 2.13595 0.00079 0.00000 -0.01123 -0.01263 2.12332 A33 2.13161 -0.00073 0.00000 -0.01569 -0.01776 2.11385 A34 1.99281 -0.00001 0.00000 0.00209 -0.00143 1.99137 D1 -2.87012 -0.00233 0.00000 0.09790 0.09785 -2.77228 D2 0.44749 -0.00285 0.00000 0.12453 0.12413 0.57162 D3 -0.02934 -0.00024 0.00000 -0.00774 -0.00733 -0.03667 D4 -2.99491 -0.00076 0.00000 0.01889 0.01895 -2.97596 D5 1.89267 0.00218 0.00000 0.00652 0.00640 1.89906 D6 -1.07290 0.00166 0.00000 0.03315 0.03268 -1.04022 D7 -2.08496 0.00055 0.00000 -0.07516 -0.07481 -2.15977 D8 1.33420 -0.00129 0.00000 0.02422 0.02461 1.35881 D9 0.92224 -0.00138 0.00000 -0.00944 -0.00935 0.91289 D10 -1.21987 -0.00081 0.00000 -0.01537 -0.01477 -1.23464 D11 3.06614 -0.00049 0.00000 -0.00282 -0.00290 3.06324 D12 3.11096 -0.00043 0.00000 -0.01348 -0.01379 3.09717 D13 0.96885 0.00014 0.00000 -0.01942 -0.01921 0.94964 D14 -1.02833 0.00046 0.00000 -0.00687 -0.00734 -1.03566 D15 -0.00562 0.00002 0.00000 -0.00734 -0.00721 -0.01283 D16 2.97443 0.00057 0.00000 -0.03514 -0.03503 2.93940 D17 -2.97810 -0.00048 0.00000 0.02033 0.02048 -2.95763 D18 0.00195 0.00008 0.00000 -0.00747 -0.00734 -0.00540 D19 -2.12503 -0.00014 0.00000 -0.01532 -0.01668 -2.14172 D20 2.97829 0.00059 0.00000 -0.02633 -0.02606 2.95223 D21 -0.41499 0.00300 0.00000 -0.12186 -0.12144 -0.53643 D22 1.03900 -0.00120 0.00000 -0.01395 -0.01333 1.02567 D23 0.00492 0.00000 0.00000 0.00059 0.00051 0.00542 D24 2.89483 0.00241 0.00000 -0.09494 -0.09488 2.79995 D25 -1.93437 -0.00179 0.00000 0.01297 0.01323 -1.92114 D26 -0.89539 0.00171 0.00000 0.00207 0.00187 -0.89352 D27 -3.03907 0.00098 0.00000 -0.00340 -0.00284 -3.04191 D28 1.23996 0.00115 0.00000 0.00965 0.00877 1.24873 D29 -3.08849 0.00054 0.00000 0.00849 0.00896 -3.07953 D30 1.05102 -0.00019 0.00000 0.00301 0.00424 1.05527 D31 -0.95314 -0.00002 0.00000 0.01607 0.01585 -0.93728 D32 -0.01296 -0.00017 0.00000 0.00290 0.00286 -0.01009 D33 0.44332 -0.00087 0.00000 0.00820 0.00773 0.45105 D34 1.68561 -0.00055 0.00000 0.05621 0.05589 1.74149 D35 -1.69722 -0.00023 0.00000 -0.07278 -0.07263 -1.76984 D36 -0.47017 0.00043 0.00000 -0.00339 -0.00297 -0.47314 D37 -0.01389 -0.00028 0.00000 0.00191 0.00190 -0.01199 D38 1.22840 0.00005 0.00000 0.04992 0.05006 1.27845 D39 -2.15443 0.00037 0.00000 -0.07907 -0.07845 -2.23288 D40 1.71037 0.00008 0.00000 0.07621 0.07592 1.78629 D41 2.16665 -0.00063 0.00000 0.08151 0.08079 2.24744 D42 -2.87425 -0.00030 0.00000 0.12953 0.12894 -2.74531 D43 0.02611 0.00002 0.00000 0.00054 0.00043 0.02654 D44 -1.72964 0.00100 0.00000 -0.05350 -0.05311 -1.78275 D45 -1.27336 0.00029 0.00000 -0.04820 -0.04825 -1.32160 D46 -0.03107 0.00062 0.00000 -0.00019 -0.00009 -0.03116 D47 2.86929 0.00094 0.00000 -0.12918 -0.12860 2.74069 Item Value Threshold Converged? Maximum Force 0.016685 0.000450 NO RMS Force 0.002628 0.000300 NO Maximum Displacement 0.112288 0.001800 NO RMS Displacement 0.027458 0.001200 NO Predicted change in Energy= 5.978697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386697 0.064766 0.015181 2 6 0 -0.399669 0.582276 0.808957 3 1 0 -1.639346 0.496556 -0.948501 4 1 0 -1.696163 -0.968791 0.112452 5 1 0 0.070262 -0.029155 1.578482 6 6 0 -0.134628 1.983913 0.819408 7 6 0 -0.848920 2.836898 0.027640 8 1 0 0.520352 2.369931 1.600383 9 1 0 -0.781815 3.909968 0.148589 10 1 0 -1.257767 2.540846 -0.932129 11 6 0 -3.072848 1.084254 0.753492 12 6 0 -2.843108 2.432801 0.761331 13 1 0 -3.024458 0.509374 1.671722 14 1 0 -3.668647 0.618299 -0.022128 15 1 0 -3.222726 3.078026 -0.019741 16 1 0 -2.584787 2.951023 1.676168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368255 0.000000 3 H 1.085797 2.152395 0.000000 4 H 1.083269 2.138182 1.809997 0.000000 5 H 2.139032 1.089426 3.095928 2.480406 0.000000 6 C 2.428494 1.426515 2.757156 3.414182 2.161161 7 C 2.823840 2.428087 2.656092 3.899780 3.385892 8 H 3.385777 2.160673 3.830227 4.274803 2.441040 9 H 3.894772 3.414038 3.686508 4.963831 4.276367 10 H 2.654239 2.757483 2.079662 3.687939 3.830369 11 C 2.104178 2.720468 2.301542 2.553662 3.435029 12 C 2.878448 3.065470 2.849844 3.647925 3.900857 13 H 2.371512 2.763910 2.963826 2.525997 3.142610 14 H 2.348423 3.373162 2.234066 2.535284 4.118324 15 H 3.528733 3.858129 3.167597 4.327192 4.801318 16 H 3.539036 3.337328 3.715798 4.312749 3.992529 6 7 8 9 10 6 C 0.000000 7 C 1.365538 0.000000 8 H 1.089922 2.136934 0.000000 9 H 2.139751 1.081947 2.484967 0.000000 10 H 2.153949 1.084416 3.099119 1.808030 0.000000 11 C 3.073577 2.923094 3.909128 3.687736 2.873586 12 C 2.746040 2.162956 3.467106 2.608908 2.322236 13 H 3.354374 3.585155 4.004053 4.348956 3.745412 14 H 3.881028 3.588247 4.821667 4.381555 3.215063 15 H 3.381953 2.386491 4.139666 2.584281 2.232056 16 H 2.769949 2.396644 3.159952 2.550251 2.955070 11 12 13 14 15 11 C 0.000000 12 C 1.367999 0.000000 13 H 1.084423 2.135713 0.000000 14 H 1.083364 2.141901 1.815481 0.000000 15 H 2.143707 1.081895 3.081935 2.499821 0.000000 16 H 2.138776 1.082687 2.480923 3.082298 1.816371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200842 1.434366 0.507302 2 6 0 1.164489 0.859307 -0.275521 3 1 0 -0.087230 1.018852 1.468197 4 1 0 -0.046436 2.484208 0.406520 5 1 0 1.677854 1.441567 -1.039902 6 6 0 1.347030 -0.555461 -0.282901 7 6 0 0.575337 -1.364524 0.501063 8 1 0 1.986786 -0.979788 -1.056588 9 1 0 0.580762 -2.439773 0.380979 10 1 0 0.174044 -1.044297 1.456247 11 6 0 -1.533962 0.514882 -0.249382 12 6 0 -1.383576 -0.844816 -0.254545 13 1 0 -1.441898 1.085244 -1.167089 14 1 0 -2.109898 1.015535 0.519591 15 1 0 -1.808896 -1.466096 0.522379 16 1 0 -1.146053 -1.377976 -1.166430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103515 3.8370508 2.4391744 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 144.0260064225 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 0.000280 0.005646 0.028984 Ang= 3.38 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) = 0.112773240297 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005961911 -0.007628263 -0.006227866 2 6 0.002304716 0.005221892 0.003050104 3 1 -0.000013385 0.000282123 -0.000396147 4 1 -0.000102998 -0.000106297 -0.000119178 5 1 0.000299080 0.000084011 -0.000077483 6 6 0.000482898 -0.005578277 0.002722166 7 6 0.005510751 0.004976976 -0.004950889 8 1 0.000306532 -0.000199373 -0.000136359 9 1 0.000398994 0.000152532 -0.000157234 10 1 0.000062725 -0.000374005 -0.000391233 11 6 -0.010097477 0.000465432 0.004635275 12 6 -0.007362862 0.003006144 0.003269396 13 1 0.000906281 -0.000600868 -0.000097596 14 1 0.000149402 -0.000116815 -0.000609435 15 1 0.000308969 0.000126128 -0.000436443 16 1 0.000884464 0.000288661 -0.000077077 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097477 RMS 0.003208771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006720680 RMS 0.001366873 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03179 0.00169 0.00616 0.00832 0.01048 Eigenvalues --- 0.01169 0.01333 0.01497 0.01538 0.01866 Eigenvalues --- 0.02114 0.02355 0.02613 0.02638 0.02994 Eigenvalues --- 0.03379 0.03893 0.04302 0.04632 0.05374 Eigenvalues --- 0.05817 0.06079 0.06593 0.08021 0.09120 Eigenvalues --- 0.10753 0.10974 0.12113 0.21798 0.22732 Eigenvalues --- 0.24967 0.26113 0.26430 0.27072 0.27228 Eigenvalues --- 0.27344 0.27685 0.27942 0.40100 0.60770 Eigenvalues --- 0.62298 0.69707 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D2 D24 1 0.52882 0.50781 0.23405 -0.21425 0.19301 D1 D47 D42 A9 R7 1 -0.17597 0.17442 -0.16793 0.16369 0.12772 RFO step: Lambda0=2.160897743D-03 Lambda=-7.15928562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01815296 RMS(Int)= 0.00066432 Iteration 2 RMS(Cart)= 0.00049411 RMS(Int)= 0.00037300 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00037300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58563 0.00444 0.00000 0.02713 0.02718 2.61281 R2 2.05186 0.00007 0.00000 0.00069 0.00117 2.05303 R3 2.04708 0.00012 0.00000 -0.00021 -0.00021 2.04688 R4 3.97632 0.00672 0.00000 -0.07769 -0.07760 3.89872 R5 2.05872 0.00003 0.00000 -0.00006 -0.00006 2.05866 R6 2.69572 -0.00227 0.00000 -0.03707 -0.03703 2.65869 R7 4.34928 0.00210 0.00000 0.03822 0.03774 4.38703 R8 4.22177 0.00110 0.00000 0.09508 0.09525 4.31702 R9 2.58049 0.00437 0.00000 0.02736 0.02735 2.60784 R10 2.05966 0.00002 0.00000 -0.00019 -0.00019 2.05947 R11 2.04458 0.00016 0.00000 0.00019 0.00019 2.04477 R12 2.04925 -0.00008 0.00000 0.00152 0.00217 2.05141 R13 4.08740 0.00623 0.00000 -0.12550 -0.12543 3.96197 R14 4.38839 0.00183 0.00000 0.01885 0.01847 4.40686 R15 2.58514 0.00473 0.00000 0.03065 0.03061 2.61575 R16 2.04926 0.00028 0.00000 -0.00008 -0.00008 2.04918 R17 2.04726 0.00000 0.00000 0.00087 0.00083 2.04809 R18 2.04449 0.00028 0.00000 0.00117 0.00117 2.04566 R19 2.04598 0.00028 0.00000 0.00053 0.00053 2.04651 A1 2.13216 0.00028 0.00000 -0.01136 -0.01197 2.12019 A2 2.11164 0.00022 0.00000 -0.00858 -0.00880 2.10284 A3 1.76324 0.00057 0.00000 -0.00626 -0.00627 1.75697 A4 1.97430 -0.00004 0.00000 -0.00003 -0.00086 1.97344 A5 1.77403 0.00014 0.00000 0.00483 0.00478 1.77881 A6 2.10445 -0.00007 0.00000 -0.00896 -0.00895 2.09549 A7 2.10588 0.00059 0.00000 -0.00407 -0.00409 2.10179 A8 2.05571 -0.00039 0.00000 0.01380 0.01381 2.06952 A9 1.43539 0.00211 0.00000 -0.04861 -0.04860 1.38679 A10 2.10868 0.00057 0.00000 -0.00507 -0.00515 2.10353 A11 2.05431 -0.00037 0.00000 0.01390 0.01395 2.06827 A12 2.10433 -0.00007 0.00000 -0.00878 -0.00874 2.09559 A13 2.12030 0.00018 0.00000 -0.01136 -0.01174 2.10856 A14 2.14106 0.00006 0.00000 -0.01363 -0.01472 2.12634 A15 1.74050 0.00076 0.00000 0.00324 0.00319 1.74369 A16 1.97478 0.00004 0.00000 0.00277 0.00143 1.97621 A17 1.77681 0.00013 0.00000 -0.00023 -0.00023 1.77658 A18 1.92309 -0.00055 0.00000 -0.00091 -0.00089 1.92220 A19 1.57529 0.00005 0.00000 0.02445 0.02483 1.60013 A20 1.55190 -0.00048 0.00000 0.03232 0.03227 1.58417 A21 1.72274 -0.00007 0.00000 -0.00012 0.00019 1.72292 A22 2.05218 -0.00030 0.00000 0.02177 0.02155 2.07373 A23 2.10626 -0.00009 0.00000 -0.00769 -0.00818 2.09808 A24 2.11817 0.00065 0.00000 -0.01502 -0.01536 2.10281 A25 1.98532 -0.00018 0.00000 0.00113 0.00026 1.98557 A26 1.91459 -0.00060 0.00000 0.00352 0.00341 1.91800 A27 1.53798 -0.00001 0.00000 0.03215 0.03218 1.57016 A28 1.54802 0.00010 0.00000 0.03535 0.03601 1.58402 A29 1.72777 -0.00012 0.00000 -0.00411 -0.00353 1.72424 A30 1.25068 0.00006 0.00000 0.03384 0.03411 1.28478 A31 2.01643 -0.00027 0.00000 0.03803 0.03766 2.05409 A32 2.12332 0.00042 0.00000 -0.01492 -0.01552 2.10780 A33 2.11385 -0.00014 0.00000 -0.00971 -0.01061 2.10324 A34 1.99137 -0.00010 0.00000 0.00054 -0.00078 1.99059 D1 -2.77228 -0.00117 0.00000 0.06892 0.06889 -2.70339 D2 0.57162 -0.00187 0.00000 0.06289 0.06284 0.63446 D3 -0.03667 0.00020 0.00000 0.00928 0.00933 -0.02734 D4 -2.97596 -0.00050 0.00000 0.00325 0.00328 -2.97268 D5 1.89906 0.00088 0.00000 0.00705 0.00702 1.90609 D6 -1.04022 0.00019 0.00000 0.00102 0.00097 -1.03925 D7 -2.15977 0.00093 0.00000 -0.02081 -0.02085 -2.18062 D8 1.35881 -0.00039 0.00000 0.03615 0.03614 1.39496 D9 0.91289 -0.00074 0.00000 -0.00019 -0.00013 0.91276 D10 -1.23464 -0.00053 0.00000 -0.00236 -0.00209 -1.23673 D11 3.06324 -0.00036 0.00000 -0.00292 -0.00302 3.06023 D12 3.09717 -0.00022 0.00000 -0.01013 -0.01034 3.08683 D13 0.94964 -0.00002 0.00000 -0.01230 -0.01230 0.93734 D14 -1.03566 0.00016 0.00000 -0.01286 -0.01323 -1.04889 D15 -0.01283 0.00004 0.00000 0.00555 0.00561 -0.00723 D16 2.93940 0.00079 0.00000 0.00499 0.00506 2.94446 D17 -2.95763 -0.00067 0.00000 0.00219 0.00218 -2.95544 D18 -0.00540 0.00008 0.00000 0.00163 0.00164 -0.00376 D19 -2.14172 -0.00015 0.00000 -0.01572 -0.01576 -2.15748 D20 2.95223 0.00073 0.00000 0.00269 0.00261 2.95484 D21 -0.53643 0.00176 0.00000 -0.07622 -0.07609 -0.61252 D22 1.02567 -0.00005 0.00000 0.00531 0.00542 1.03110 D23 0.00542 -0.00001 0.00000 0.00081 0.00070 0.00613 D24 2.79995 0.00102 0.00000 -0.07811 -0.07800 2.72195 D25 -1.92114 -0.00080 0.00000 0.00343 0.00351 -1.91762 D26 -0.89352 0.00084 0.00000 -0.01131 -0.01148 -0.90500 D27 -3.04191 0.00051 0.00000 -0.00894 -0.00884 -3.05075 D28 1.24873 0.00061 0.00000 -0.00657 -0.00691 1.24181 D29 -3.07953 0.00031 0.00000 -0.00016 0.00011 -3.07942 D30 1.05527 -0.00002 0.00000 0.00221 0.00275 1.05801 D31 -0.93728 0.00008 0.00000 0.00458 0.00467 -0.93261 D32 -0.01009 -0.00007 0.00000 0.00579 0.00591 -0.00418 D33 0.45105 -0.00030 0.00000 0.00438 0.00365 0.45470 D34 1.74149 -0.00030 0.00000 0.04188 0.04146 1.78295 D35 -1.76984 0.00027 0.00000 -0.03659 -0.03674 -1.80658 D36 -0.47314 0.00010 0.00000 0.00827 0.00899 -0.46415 D37 -0.01199 -0.00012 0.00000 0.00687 0.00672 -0.00527 D38 1.27845 -0.00013 0.00000 0.04436 0.04453 1.32299 D39 -2.23288 0.00045 0.00000 -0.03411 -0.03366 -2.26654 D40 1.78629 -0.00043 0.00000 0.03229 0.03261 1.81890 D41 2.24744 -0.00065 0.00000 0.03088 0.03034 2.27778 D42 -2.74531 -0.00066 0.00000 0.06838 0.06816 -2.67715 D43 0.02654 -0.00008 0.00000 -0.01010 -0.01004 0.01651 D44 -1.78275 0.00060 0.00000 -0.02722 -0.02670 -1.80945 D45 -1.32160 0.00037 0.00000 -0.02863 -0.02897 -1.35057 D46 -0.03116 0.00036 0.00000 0.00887 0.00885 -0.02231 D47 2.74069 0.00094 0.00000 -0.06961 -0.06935 2.67134 Item Value Threshold Converged? Maximum Force 0.006721 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.067516 0.001800 NO RMS Displacement 0.018133 0.001200 NO Predicted change in Energy= 7.823396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402427 0.071046 0.013727 2 6 0 -0.404376 0.592092 0.816282 3 1 0 -1.608363 0.478568 -0.972079 4 1 0 -1.707328 -0.963104 0.117667 5 1 0 0.064529 -0.030392 1.577481 6 6 0 -0.147351 1.975301 0.826019 7 6 0 -0.881221 2.830190 0.029133 8 1 0 0.509526 2.376795 1.597403 9 1 0 -0.810558 3.902601 0.154711 10 1 0 -1.230224 2.536547 -0.955963 11 6 0 -3.047338 1.076174 0.748866 12 6 0 -2.807380 2.439376 0.759092 13 1 0 -3.019754 0.510328 1.673494 14 1 0 -3.676768 0.634453 -0.014893 15 1 0 -3.226523 3.081193 -0.005257 16 1 0 -2.575409 2.949817 1.685621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382638 0.000000 3 H 1.086415 2.158867 0.000000 4 H 1.083160 2.145782 1.809905 0.000000 5 H 2.146526 1.089396 3.091579 2.478001 0.000000 6 C 2.420996 1.406920 2.758246 3.401399 2.152300 7 C 2.807983 2.419931 2.657308 3.883216 3.387441 8 H 3.388225 2.151867 3.832878 4.273054 2.448054 9 H 3.879561 3.400313 3.691903 4.947793 4.272995 10 H 2.654928 2.757495 2.092492 3.691594 3.831958 11 C 2.063115 2.687774 2.321515 2.520455 3.405115 12 C 2.852796 3.031527 2.877388 3.632961 3.875226 13 H 2.358716 2.753488 2.998681 2.512780 3.132794 14 H 2.343261 3.376565 2.284470 2.539380 4.120069 15 H 3.519754 3.851631 3.213540 4.321967 4.797712 16 H 3.529651 3.320844 3.755745 4.303835 3.982790 6 7 8 9 10 6 C 0.000000 7 C 1.380010 0.000000 8 H 1.089825 2.144578 0.000000 9 H 2.145923 1.082048 2.480336 0.000000 10 H 2.159415 1.085562 3.093854 1.809923 0.000000 11 C 3.037154 2.878654 3.881097 3.653066 2.888085 12 C 2.701036 2.096584 3.421775 2.548254 2.332011 13 H 3.333925 3.557950 3.993157 4.323744 3.771210 14 H 3.868047 3.555036 4.812516 4.350254 3.238695 15 H 3.375695 2.358946 4.125864 2.556792 2.277211 16 H 2.753918 2.372454 3.138943 2.523130 2.993039 11 12 13 14 15 11 C 0.000000 12 C 1.384198 0.000000 13 H 1.084380 2.145334 0.000000 14 H 1.083802 2.147705 1.815963 0.000000 15 H 2.149630 1.082516 3.077386 2.487841 0.000000 16 H 2.147268 1.082966 2.479656 3.076629 1.816667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228647 1.423153 0.507840 2 6 0 1.188060 0.811201 -0.277481 3 1 0 -0.029352 1.038998 1.490773 4 1 0 0.020678 2.480401 0.397332 5 1 0 1.723809 1.386227 -1.031869 6 6 0 1.318480 -0.589657 -0.280880 7 6 0 0.497207 -1.371956 0.505216 8 1 0 1.948534 -1.051475 -1.040797 9 1 0 0.472166 -2.446727 0.382465 10 1 0 0.160464 -1.044856 1.484018 11 6 0 -1.488693 0.569343 -0.252552 12 6 0 -1.373442 -0.810042 -0.256749 13 1 0 -1.394889 1.127549 -1.177476 14 1 0 -2.087639 1.068706 0.500129 15 1 0 -1.861448 -1.408831 0.501633 16 1 0 -1.173875 -1.342238 -1.178572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262483 3.9265032 2.4849033 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 144.3750592523 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.000919 0.002780 0.016144 Ang= 1.88 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) = 0.112236616373 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012599099 0.000962087 -0.001118492 2 6 0.006349570 0.007554458 0.004964322 3 1 0.000809210 -0.000220075 -0.000609452 4 1 0.000197975 -0.000234615 -0.000239119 5 1 0.000537374 -0.000157474 -0.000388592 6 6 0.003648021 -0.009787094 0.005178001 7 6 -0.013476920 0.003733790 -0.001061266 8 1 0.000617542 -0.000062032 -0.000431479 9 1 0.000560650 0.000299284 -0.000344305 10 1 0.001058742 -0.000063184 -0.000670823 11 6 0.005292074 -0.013448146 -0.003165590 12 6 0.010437810 0.010718140 -0.003489380 13 1 -0.000580920 0.000150731 0.000550132 14 1 -0.000948798 0.000224469 0.000031345 15 1 -0.001203116 0.000186386 0.000107475 16 1 -0.000700115 0.000143275 0.000687223 ------------------------------------------------------------------- Cartesian Forces: Max 0.013476920 RMS 0.004740955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009722177 RMS 0.001891902 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08040 0.00171 0.00700 0.00858 0.01038 Eigenvalues --- 0.01256 0.01404 0.01504 0.01593 0.01877 Eigenvalues --- 0.02112 0.02372 0.02612 0.02838 0.03030 Eigenvalues --- 0.03352 0.03901 0.04301 0.04770 0.05372 Eigenvalues --- 0.05804 0.06211 0.06580 0.07988 0.09132 Eigenvalues --- 0.10747 0.10975 0.12105 0.21739 0.22681 Eigenvalues --- 0.24943 0.26112 0.26425 0.27066 0.27223 Eigenvalues --- 0.27332 0.27684 0.27940 0.39508 0.60760 Eigenvalues --- 0.62264 0.68442 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.55930 0.49938 0.22658 0.20546 -0.19068 D1 A9 D47 D42 R6 1 -0.17313 0.17060 0.15025 -0.14325 0.13734 RFO step: Lambda0=1.977591182D-03 Lambda=-5.46713853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01119715 RMS(Int)= 0.00018814 Iteration 2 RMS(Cart)= 0.00014633 RMS(Int)= 0.00010953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 0.00815 0.00000 -0.00505 -0.00503 2.60777 R2 2.05303 0.00045 0.00000 -0.00107 -0.00091 2.05212 R3 2.04688 0.00015 0.00000 -0.00167 -0.00167 2.04521 R4 3.89872 -0.00559 0.00000 0.08146 0.08147 3.98020 R5 2.05866 0.00005 0.00000 0.00050 0.00050 2.05916 R6 2.65869 -0.00447 0.00000 0.00789 0.00790 2.66659 R7 4.38703 -0.00138 0.00000 0.01319 0.01312 4.40015 R8 4.31702 -0.00015 0.00000 -0.01579 -0.01580 4.30122 R9 2.60784 0.00884 0.00000 -0.00304 -0.00305 2.60479 R10 2.05947 0.00004 0.00000 0.00021 0.00021 2.05968 R11 2.04477 0.00029 0.00000 -0.00077 -0.00077 2.04401 R12 2.05141 0.00056 0.00000 -0.00065 -0.00057 2.05085 R13 3.96197 -0.00652 0.00000 0.06279 0.06282 4.02479 R14 4.40686 -0.00092 0.00000 0.00841 0.00833 4.41520 R15 2.61575 0.00972 0.00000 -0.00571 -0.00572 2.61003 R16 2.04918 0.00038 0.00000 -0.00105 -0.00105 2.04813 R17 2.04809 0.00075 0.00000 -0.00078 -0.00079 2.04730 R18 2.04566 0.00050 0.00000 -0.00012 -0.00012 2.04554 R19 2.04651 0.00051 0.00000 -0.00001 -0.00001 2.04650 A1 2.12019 -0.00050 0.00000 0.00437 0.00389 2.12408 A2 2.10284 0.00018 0.00000 0.00732 0.00723 2.11006 A3 1.75697 -0.00081 0.00000 -0.00966 -0.00969 1.74728 A4 1.97344 -0.00015 0.00000 0.00436 0.00414 1.97758 A5 1.77881 0.00011 0.00000 0.00423 0.00425 1.78306 A6 2.09549 -0.00003 0.00000 0.00111 0.00108 2.09658 A7 2.10179 0.00026 0.00000 0.00599 0.00594 2.10773 A8 2.06952 -0.00020 0.00000 -0.00453 -0.00456 2.06496 A9 1.38679 -0.00175 0.00000 0.02839 0.02848 1.41527 A10 2.10353 0.00026 0.00000 0.00555 0.00549 2.10903 A11 2.06827 -0.00020 0.00000 -0.00424 -0.00426 2.06401 A12 2.09559 -0.00002 0.00000 0.00099 0.00098 2.09657 A13 2.10856 0.00004 0.00000 0.00406 0.00405 2.11261 A14 2.12634 -0.00088 0.00000 0.00093 0.00078 2.12712 A15 1.74369 -0.00077 0.00000 -0.00454 -0.00456 1.73913 A16 1.97621 0.00004 0.00000 0.00357 0.00346 1.97967 A17 1.77658 0.00036 0.00000 0.00786 0.00783 1.78441 A18 1.92220 -0.00013 0.00000 -0.00269 -0.00268 1.91952 A19 1.60013 0.00011 0.00000 -0.02363 -0.02347 1.57666 A20 1.58417 0.00064 0.00000 -0.01683 -0.01682 1.56734 A21 1.72292 -0.00042 0.00000 -0.00291 -0.00275 1.72017 A22 2.07373 0.00043 0.00000 -0.02458 -0.02467 2.04906 A23 2.09808 0.00004 0.00000 0.00703 0.00670 2.10479 A24 2.10281 -0.00049 0.00000 0.00603 0.00585 2.10866 A25 1.98557 0.00020 0.00000 0.00668 0.00616 1.99173 A26 1.91800 0.00006 0.00000 -0.00105 -0.00107 1.91693 A27 1.57016 0.00040 0.00000 -0.00908 -0.00906 1.56110 A28 1.58402 0.00013 0.00000 -0.02008 -0.01998 1.56405 A29 1.72424 -0.00035 0.00000 -0.00064 -0.00052 1.72373 A30 1.28478 0.00040 0.00000 -0.00705 -0.00706 1.27772 A31 2.05409 0.00048 0.00000 -0.02090 -0.02096 2.03313 A32 2.10780 -0.00032 0.00000 0.00401 0.00392 2.11171 A33 2.10324 -0.00002 0.00000 0.00499 0.00480 2.10804 A34 1.99059 0.00011 0.00000 0.00368 0.00345 1.99404 D1 -2.70339 0.00130 0.00000 -0.03327 -0.03325 -2.73664 D2 0.63446 0.00113 0.00000 -0.04796 -0.04799 0.58647 D3 -0.02734 0.00008 0.00000 0.00852 0.00856 -0.01878 D4 -2.97268 -0.00008 0.00000 -0.00617 -0.00618 -2.97885 D5 1.90609 -0.00027 0.00000 0.01009 0.01004 1.91613 D6 -1.03925 -0.00043 0.00000 -0.00460 -0.00470 -1.04395 D7 -2.18062 -0.00047 0.00000 0.03096 0.03094 -2.14967 D8 1.39496 0.00057 0.00000 -0.00872 -0.00874 1.38622 D9 0.91276 0.00019 0.00000 0.00002 0.00012 0.91288 D10 -1.23673 0.00013 0.00000 0.00382 0.00397 -1.23276 D11 3.06023 -0.00010 0.00000 -0.00157 -0.00152 3.05871 D12 3.08683 0.00012 0.00000 0.00584 0.00581 3.09264 D13 0.93734 0.00006 0.00000 0.00965 0.00966 0.94700 D14 -1.04889 -0.00017 0.00000 0.00425 0.00417 -1.04472 D15 -0.00723 0.00001 0.00000 0.00295 0.00295 -0.00428 D16 2.94446 0.00022 0.00000 0.01672 0.01672 2.96118 D17 -2.95544 -0.00017 0.00000 -0.01214 -0.01213 -2.96758 D18 -0.00376 0.00004 0.00000 0.00164 0.00164 -0.00211 D19 -2.15748 -0.00009 0.00000 0.00811 0.00787 -2.14961 D20 2.95484 0.00054 0.00000 0.01314 0.01317 2.96801 D21 -0.61252 -0.00169 0.00000 0.03810 0.03810 -0.57442 D22 1.03110 0.00062 0.00000 0.00497 0.00506 1.03615 D23 0.00613 0.00035 0.00000 -0.00030 -0.00031 0.00582 D24 2.72195 -0.00188 0.00000 0.02466 0.02462 2.74657 D25 -1.91762 0.00043 0.00000 -0.00847 -0.00842 -1.92604 D26 -0.90500 -0.00018 0.00000 0.00321 0.00319 -0.90181 D27 -3.05075 -0.00002 0.00000 0.00300 0.00305 -3.04770 D28 1.24181 -0.00013 0.00000 -0.00044 -0.00047 1.24134 D29 -3.07942 -0.00006 0.00000 -0.00229 -0.00227 -3.08169 D30 1.05801 0.00010 0.00000 -0.00250 -0.00241 1.05560 D31 -0.93261 -0.00001 0.00000 -0.00594 -0.00593 -0.93854 D32 -0.00418 0.00008 0.00000 -0.00180 -0.00183 -0.00601 D33 0.45470 0.00020 0.00000 -0.00349 -0.00360 0.45110 D34 1.78295 0.00046 0.00000 -0.01202 -0.01209 1.77086 D35 -1.80658 -0.00012 0.00000 0.02184 0.02180 -1.78478 D36 -0.46415 -0.00009 0.00000 0.00097 0.00109 -0.46305 D37 -0.00527 0.00003 0.00000 -0.00072 -0.00068 -0.00595 D38 1.32299 0.00029 0.00000 -0.00925 -0.00917 1.31381 D39 -2.26654 -0.00029 0.00000 0.02461 0.02472 -2.24183 D40 1.81890 0.00015 0.00000 -0.03001 -0.03002 1.78889 D41 2.27778 0.00028 0.00000 -0.03170 -0.03179 2.24599 D42 -2.67715 0.00054 0.00000 -0.04023 -0.04028 -2.71743 D43 0.01651 -0.00005 0.00000 -0.00637 -0.00639 0.01011 D44 -1.80945 -0.00039 0.00000 0.01833 0.01840 -1.79105 D45 -1.35057 -0.00026 0.00000 0.01664 0.01663 -1.33394 D46 -0.02231 0.00000 0.00000 0.00811 0.00813 -0.01418 D47 2.67134 -0.00059 0.00000 0.04197 0.04202 2.71336 Item Value Threshold Converged? Maximum Force 0.009722 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.042636 0.001800 NO RMS Displacement 0.011202 0.001200 NO Predicted change in Energy= 7.374463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387527 0.059037 0.009022 2 6 0 -0.402975 0.588728 0.817980 3 1 0 -1.617268 0.484436 -0.963351 4 1 0 -1.689252 -0.975816 0.105798 5 1 0 0.071114 -0.030255 1.579203 6 6 0 -0.146321 1.976253 0.828354 7 6 0 -0.868944 2.834501 0.027601 8 1 0 0.514465 2.373072 1.598976 9 1 0 -0.789647 3.906806 0.145162 10 1 0 -1.239629 2.533530 -0.946978 11 6 0 -3.069900 1.083386 0.755034 12 6 0 -2.829119 2.443381 0.763068 13 1 0 -3.020597 0.509011 1.672824 14 1 0 -3.681968 0.632653 -0.016933 15 1 0 -3.235113 3.085872 -0.007695 16 1 0 -2.578285 2.956390 1.683238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379974 0.000000 3 H 1.085935 2.158362 0.000000 4 H 1.082277 2.146977 1.811242 0.000000 5 H 2.145012 1.089661 3.095177 2.482719 0.000000 6 C 2.426441 1.411101 2.756703 3.408436 2.153399 7 C 2.823557 2.425969 2.657965 3.898402 3.390871 8 H 3.391207 2.153029 3.831025 4.277967 2.443959 9 H 3.896322 3.407616 3.691392 4.964961 4.277597 10 H 2.656864 2.756324 2.083666 3.691342 3.830487 11 C 2.106230 2.713142 2.328460 2.562813 3.432990 12 C 2.886498 3.054329 2.878640 3.663634 3.898244 13 H 2.374370 2.754825 2.986529 2.536289 3.139785 14 H 2.365200 3.383904 2.276107 2.563816 4.131915 15 H 3.546207 3.865032 3.209076 4.347399 4.812445 16 H 3.551839 3.329635 3.746805 4.329081 3.993769 6 7 8 9 10 6 C 0.000000 7 C 1.378397 0.000000 8 H 1.089936 2.143818 0.000000 9 H 2.146545 1.081641 2.483269 0.000000 10 H 2.158167 1.085263 3.095880 1.811392 0.000000 11 C 3.057761 2.905128 3.901692 3.680109 2.889577 12 C 2.723945 2.129829 3.447207 2.585124 2.336421 13 H 3.335775 3.569913 3.997104 4.342339 3.759507 14 H 3.875638 3.572565 4.821853 4.371713 3.231615 15 H 3.386867 2.379745 4.141112 2.584105 2.273607 16 H 2.757888 2.382822 3.148406 2.543265 2.981418 11 12 13 14 15 11 C 0.000000 12 C 1.381169 0.000000 13 H 1.083825 2.146185 0.000000 14 H 1.083383 2.148136 1.818785 0.000000 15 H 2.149186 1.082452 3.083890 2.493601 0.000000 16 H 2.147415 1.082963 2.487049 3.083577 1.818638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294748 1.425510 0.510971 2 6 0 1.216286 0.774720 -0.283742 3 1 0 0.002402 1.036207 1.481658 4 1 0 0.124170 2.489205 0.407150 5 1 0 1.772386 1.326985 -1.040787 6 6 0 1.299957 -0.633895 -0.286540 7 6 0 0.467246 -1.392772 0.507612 8 1 0 1.916144 -1.112733 -1.047453 9 1 0 0.415117 -2.467208 0.394400 10 1 0 0.124604 -1.043866 1.476456 11 6 0 -1.491855 0.612932 -0.253208 12 6 0 -1.420568 -0.766396 -0.253954 13 1 0 -1.360851 1.172572 -1.172076 14 1 0 -2.053067 1.139271 0.509503 15 1 0 -1.912114 -1.350340 0.513570 16 1 0 -1.223672 -1.310689 -1.169260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963922 3.8612180 2.4521930 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 144.0144716330 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.000558 -0.002270 0.016325 Ang= 1.89 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) = 0.112864465754 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280160 -0.000289352 -0.000334049 2 6 -0.000436678 -0.001013437 -0.000306406 3 1 -0.000063348 0.000029967 0.000106982 4 1 -0.000121168 0.000134749 0.000096977 5 1 -0.000069911 -0.000002261 0.000060246 6 6 0.000197222 0.000862560 -0.000008666 7 6 0.000403574 -0.000101306 -0.000203146 8 1 -0.000045701 0.000019850 0.000046031 9 1 -0.000081230 -0.000002256 -0.000004034 10 1 -0.000064768 0.000023226 0.000045094 11 6 -0.001119069 0.000838508 0.000502210 12 6 -0.000554311 -0.000453900 0.000206784 13 1 0.000159744 0.000005080 -0.000134566 14 1 0.000248045 -0.000026546 0.000000239 15 1 0.000171450 -0.000001640 -0.000040303 16 1 0.000095989 -0.000023243 -0.000033392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280160 RMS 0.000385673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755653 RMS 0.000140871 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. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09062 0.00171 0.00728 0.00884 0.01010 Eigenvalues --- 0.01256 0.01420 0.01505 0.01614 0.01879 Eigenvalues --- 0.02110 0.02439 0.02609 0.02838 0.03161 Eigenvalues --- 0.03337 0.03925 0.04300 0.04693 0.05383 Eigenvalues --- 0.05814 0.06149 0.06597 0.07992 0.09092 Eigenvalues --- 0.10751 0.10979 0.12111 0.21774 0.22706 Eigenvalues --- 0.24955 0.26112 0.26427 0.27069 0.27223 Eigenvalues --- 0.27332 0.27684 0.27940 0.39400 0.60758 Eigenvalues --- 0.62262 0.68201 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.55182 0.51295 0.21913 0.20055 -0.18817 A9 D1 D47 R6 D42 1 0.17587 -0.17346 0.14724 0.14707 -0.13997 RFO step: Lambda0=1.120839049D-05 Lambda=-1.36725728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344110 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60777 -0.00048 0.00000 0.00041 0.00041 2.60818 R2 2.05212 -0.00007 0.00000 -0.00033 -0.00033 2.05179 R3 2.04521 -0.00009 0.00000 -0.00043 -0.00043 2.04478 R4 3.98020 0.00069 0.00000 0.00618 0.00618 3.98637 R5 2.05916 0.00001 0.00000 -0.00016 -0.00016 2.05900 R6 2.66659 0.00076 0.00000 0.00032 0.00033 2.66692 R7 4.40015 0.00017 0.00000 0.00500 0.00500 4.40515 R8 4.30122 0.00002 0.00000 -0.00064 -0.00064 4.30058 R9 2.60479 -0.00009 0.00000 0.00179 0.00179 2.60658 R10 2.05968 0.00001 0.00000 -0.00043 -0.00043 2.05926 R11 2.04401 -0.00001 0.00000 0.00019 0.00019 2.04419 R12 2.05085 -0.00005 0.00000 0.00031 0.00031 2.05116 R13 4.02479 0.00032 0.00000 -0.01868 -0.01868 4.00612 R14 4.41520 0.00003 0.00000 -0.00243 -0.00244 4.41276 R15 2.61003 -0.00042 0.00000 0.00108 0.00108 2.61111 R16 2.04813 -0.00011 0.00000 -0.00055 -0.00055 2.04758 R17 2.04730 -0.00017 0.00000 -0.00068 -0.00068 2.04661 R18 2.04554 -0.00004 0.00000 0.00019 0.00019 2.04573 R19 2.04650 -0.00002 0.00000 0.00030 0.00030 2.04680 A1 2.12408 0.00008 0.00000 0.00015 0.00014 2.12422 A2 2.11006 -0.00005 0.00000 0.00056 0.00055 2.11061 A3 1.74728 0.00010 0.00000 -0.00125 -0.00124 1.74604 A4 1.97758 0.00004 0.00000 0.00075 0.00075 1.97833 A5 1.78306 -0.00007 0.00000 -0.00216 -0.00216 1.78090 A6 2.09658 0.00001 0.00000 0.00042 0.00042 2.09700 A7 2.10773 -0.00007 0.00000 -0.00138 -0.00138 2.10635 A8 2.06496 0.00005 0.00000 0.00074 0.00074 2.06569 A9 1.41527 0.00020 0.00000 0.00119 0.00119 1.41645 A10 2.10903 -0.00014 0.00000 -0.00216 -0.00215 2.10687 A11 2.06401 0.00008 0.00000 0.00128 0.00128 2.06529 A12 2.09657 0.00005 0.00000 0.00047 0.00047 2.09703 A13 2.11261 0.00000 0.00000 -0.00052 -0.00052 2.11210 A14 2.12712 0.00003 0.00000 -0.00110 -0.00111 2.12602 A15 1.73913 0.00012 0.00000 0.00310 0.00310 1.74223 A16 1.97967 0.00000 0.00000 -0.00075 -0.00077 1.97890 A17 1.78441 -0.00010 0.00000 -0.00434 -0.00434 1.78008 A18 1.91952 -0.00001 0.00000 -0.00086 -0.00087 1.91865 A19 1.57666 -0.00004 0.00000 -0.00212 -0.00212 1.57454 A20 1.56734 -0.00008 0.00000 -0.00194 -0.00194 1.56540 A21 1.72017 0.00000 0.00000 0.00056 0.00055 1.72072 A22 2.04906 -0.00008 0.00000 -0.00295 -0.00294 2.04612 A23 2.10479 0.00005 0.00000 0.00021 0.00021 2.10500 A24 2.10866 0.00002 0.00000 0.00071 0.00071 2.10937 A25 1.99173 -0.00001 0.00000 0.00117 0.00116 1.99289 A26 1.91693 0.00003 0.00000 0.00004 0.00003 1.91696 A27 1.56110 -0.00009 0.00000 0.00028 0.00029 1.56139 A28 1.56405 -0.00001 0.00000 0.00604 0.00605 1.57010 A29 1.72373 0.00003 0.00000 -0.00255 -0.00254 1.72119 A30 1.27772 -0.00007 0.00000 0.00189 0.00189 1.27961 A31 2.03313 -0.00003 0.00000 0.00711 0.00711 2.04024 A32 2.11171 0.00002 0.00000 -0.00062 -0.00062 2.11109 A33 2.10804 0.00001 0.00000 -0.00156 -0.00157 2.10647 A34 1.99404 -0.00001 0.00000 -0.00025 -0.00026 1.99378 D1 -2.73664 -0.00016 0.00000 -0.00063 -0.00063 -2.73727 D2 0.58647 -0.00011 0.00000 0.00071 0.00072 0.58719 D3 -0.01878 0.00006 0.00000 0.00365 0.00366 -0.01512 D4 -2.97885 0.00011 0.00000 0.00500 0.00500 -2.97385 D5 1.91613 0.00002 0.00000 0.00033 0.00033 1.91646 D6 -1.04395 0.00008 0.00000 0.00168 0.00168 -1.04227 D7 -2.14967 0.00006 0.00000 0.00257 0.00257 -2.14711 D8 1.38622 -0.00012 0.00000 -0.00139 -0.00139 1.38483 D9 0.91288 0.00008 0.00000 -0.00241 -0.00241 0.91047 D10 -1.23276 0.00005 0.00000 -0.00151 -0.00151 -1.23427 D11 3.05871 0.00006 0.00000 -0.00267 -0.00267 3.05604 D12 3.09264 0.00004 0.00000 -0.00308 -0.00308 3.08956 D13 0.94700 0.00001 0.00000 -0.00218 -0.00218 0.94482 D14 -1.04472 0.00002 0.00000 -0.00334 -0.00334 -1.04806 D15 -0.00428 0.00000 0.00000 0.00235 0.00236 -0.00192 D16 2.96118 -0.00003 0.00000 -0.00021 -0.00021 2.96097 D17 -2.96758 0.00006 0.00000 0.00370 0.00371 -2.96387 D18 -0.00211 0.00002 0.00000 0.00114 0.00114 -0.00097 D19 -2.14961 0.00003 0.00000 -0.00198 -0.00198 -2.15159 D20 2.96801 -0.00004 0.00000 -0.00013 -0.00013 2.96788 D21 -0.57442 0.00006 0.00000 -0.00744 -0.00743 -0.58185 D22 1.03615 0.00000 0.00000 0.00325 0.00325 1.03940 D23 0.00582 -0.00001 0.00000 0.00240 0.00240 0.00822 D24 2.74657 0.00010 0.00000 -0.00490 -0.00490 2.74167 D25 -1.92604 0.00003 0.00000 0.00578 0.00578 -1.92026 D26 -0.90181 -0.00003 0.00000 -0.00585 -0.00586 -0.90766 D27 -3.04770 -0.00002 0.00000 -0.00531 -0.00531 -3.05301 D28 1.24134 -0.00002 0.00000 -0.00497 -0.00497 1.23637 D29 -3.08169 -0.00004 0.00000 -0.00492 -0.00492 -3.08661 D30 1.05560 -0.00003 0.00000 -0.00438 -0.00437 1.05122 D31 -0.93854 -0.00002 0.00000 -0.00404 -0.00404 -0.94258 D32 -0.00601 0.00001 0.00000 0.00449 0.00449 -0.00152 D33 0.45110 -0.00001 0.00000 0.00385 0.00384 0.45494 D34 1.77086 -0.00007 0.00000 0.00457 0.00457 1.77543 D35 -1.78478 0.00000 0.00000 -0.00241 -0.00241 -1.78719 D36 -0.46305 0.00006 0.00000 0.00463 0.00464 -0.45842 D37 -0.00595 0.00004 0.00000 0.00400 0.00399 -0.00196 D38 1.31381 -0.00003 0.00000 0.00472 0.00472 1.31853 D39 -2.24183 0.00005 0.00000 -0.00226 -0.00226 -2.24409 D40 1.78889 -0.00002 0.00000 0.00132 0.00132 1.79020 D41 2.24599 -0.00004 0.00000 0.00068 0.00067 2.24666 D42 -2.71743 -0.00011 0.00000 0.00140 0.00139 -2.71604 D43 0.01011 -0.00003 0.00000 -0.00558 -0.00558 0.00453 D44 -1.79105 0.00011 0.00000 0.00718 0.00719 -1.78386 D45 -1.33394 0.00010 0.00000 0.00654 0.00654 -1.32741 D46 -0.01418 0.00003 0.00000 0.00726 0.00726 -0.00692 D47 2.71336 0.00011 0.00000 0.00028 0.00029 2.71365 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.016764 0.001800 NO RMS Displacement 0.003438 0.001200 NO Predicted change in Energy=-1.239539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385416 0.057720 0.008204 2 6 0 -0.401638 0.587620 0.818334 3 1 0 -1.614373 0.483022 -0.964203 4 1 0 -1.690080 -0.975866 0.106739 5 1 0 0.071661 -0.030785 1.580398 6 6 0 -0.147284 1.975746 0.828471 7 6 0 -0.874827 2.831180 0.027528 8 1 0 0.511951 2.375107 1.598789 9 1 0 -0.798518 3.903913 0.144058 10 1 0 -1.240253 2.528838 -0.948797 11 6 0 -3.069552 1.085863 0.754251 12 6 0 -2.824870 2.445727 0.764364 13 1 0 -3.020484 0.509662 1.670563 14 1 0 -3.679325 0.636910 -0.020058 15 1 0 -3.231665 3.090452 -0.004253 16 1 0 -2.576294 2.955875 1.686917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380189 0.000000 3 H 1.085761 2.158495 0.000000 4 H 1.082049 2.147309 1.811354 0.000000 5 H 2.145390 1.089577 3.095432 2.483663 0.000000 6 C 2.425826 1.411273 2.755767 3.407804 2.153949 7 C 2.820133 2.425457 2.654110 3.894163 3.390882 8 H 3.391201 2.153803 3.830165 4.278338 2.445917 9 H 3.893084 3.407339 3.687323 4.960697 4.278099 10 H 2.653930 2.755785 2.079799 3.687743 3.830093 11 C 2.109497 2.714796 2.331104 2.563775 3.434624 12 C 2.889010 3.054100 2.881918 3.664357 3.897296 13 H 2.375108 2.755127 2.986612 2.534229 3.140315 14 H 2.366068 3.383572 2.275768 2.564024 4.132453 15 H 3.550529 3.866506 3.214938 4.350143 4.813024 16 H 3.554655 3.330495 3.750831 4.329080 3.992888 6 7 8 9 10 6 C 0.000000 7 C 1.379345 0.000000 8 H 1.089711 2.144765 0.000000 9 H 2.147174 1.081739 2.484113 0.000000 10 H 2.158511 1.085430 3.095811 1.811158 0.000000 11 C 3.055659 2.896736 3.899046 3.670332 2.885981 12 C 2.719275 2.119945 3.440295 2.572389 2.335131 13 H 3.333737 3.562703 3.995390 4.334546 3.755974 14 H 3.871408 3.561221 4.817550 4.358818 3.223511 15 H 3.383696 2.371269 4.134746 2.569808 2.274488 16 H 2.756387 2.379940 3.143615 2.537652 2.985692 11 12 13 14 15 11 C 0.000000 12 C 1.381739 0.000000 13 H 1.083532 2.146581 0.000000 14 H 1.083021 2.148774 1.818917 0.000000 15 H 2.149416 1.082554 3.083842 2.494097 0.000000 16 H 2.147119 1.083119 2.486269 3.083512 1.818702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342853 1.416635 0.510248 2 6 0 1.242182 0.735278 -0.284663 3 1 0 0.038615 1.038124 1.481353 4 1 0 0.203814 2.484378 0.403363 5 1 0 1.815206 1.267878 -1.043055 6 6 0 1.277746 -0.675547 -0.285603 7 6 0 0.416263 -1.402542 0.509329 8 1 0 1.876308 -1.177274 -1.045515 9 1 0 0.326300 -2.474805 0.398338 10 1 0 0.090298 -1.041032 1.479491 11 6 0 -1.471337 0.658080 -0.253483 12 6 0 -1.440933 -0.723324 -0.254646 13 1 0 -1.322018 1.213956 -1.171497 14 1 0 -2.013380 1.201134 0.510857 15 1 0 -1.952438 -1.292219 0.511281 16 1 0 -1.263356 -1.271621 -1.171698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996144 3.8658677 2.4557930 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 144.0481262741 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.000616 0.000210 0.016172 Ang= 1.85 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) = 0.112862118369 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289277 -0.000021032 -0.000002828 2 6 -0.000116427 0.000061056 -0.000110362 3 1 -0.000011239 -0.000013826 0.000033800 4 1 -0.000003935 0.000022702 0.000016986 5 1 -0.000004345 0.000000100 0.000000306 6 6 0.000036984 -0.000206184 0.000075523 7 6 -0.000244440 0.000086199 0.000035960 8 1 0.000002381 -0.000004353 -0.000003871 9 1 0.000098868 0.000041049 -0.000033700 10 1 0.000002494 -0.000008133 -0.000000371 11 6 -0.000187211 0.000064392 0.000070211 12 6 0.000201083 -0.000054482 -0.000100365 13 1 -0.000005420 0.000007828 -0.000023813 14 1 0.000022306 0.000002243 0.000020378 15 1 -0.000082582 0.000012383 -0.000002464 16 1 0.000002205 0.000010059 0.000024609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289277 RMS 0.000085820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164518 RMS 0.000032792 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. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08958 0.00140 0.00624 0.00703 0.00861 Eigenvalues --- 0.01290 0.01383 0.01502 0.01582 0.01872 Eigenvalues --- 0.02100 0.02413 0.02596 0.02778 0.03088 Eigenvalues --- 0.03309 0.03928 0.04302 0.04686 0.05381 Eigenvalues --- 0.05815 0.06126 0.06583 0.07970 0.09135 Eigenvalues --- 0.10746 0.10978 0.12111 0.21772 0.22701 Eigenvalues --- 0.24957 0.26112 0.26429 0.27069 0.27222 Eigenvalues --- 0.27332 0.27683 0.27938 0.39577 0.60722 Eigenvalues --- 0.62261 0.68303 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.55164 0.51413 0.21868 0.19813 -0.18941 A9 D1 D47 R6 D42 1 0.17442 -0.17173 0.14777 0.14591 -0.14124 RFO step: Lambda0=2.533149218D-09 Lambda=-5.05257556D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315440 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60818 -0.00016 0.00000 -0.00080 -0.00080 2.60738 R2 2.05179 -0.00002 0.00000 -0.00052 -0.00052 2.05128 R3 2.04478 -0.00002 0.00000 -0.00028 -0.00028 2.04450 R4 3.98637 0.00009 0.00000 0.01195 0.01194 3.99832 R5 2.05900 0.00000 0.00000 0.00024 0.00024 2.05924 R6 2.66692 -0.00011 0.00000 -0.00060 -0.00059 2.66633 R7 4.40515 0.00001 0.00000 0.00219 0.00219 4.40734 R8 4.30058 0.00002 0.00000 -0.00443 -0.00442 4.29615 R9 2.60658 0.00012 0.00000 0.00100 0.00100 2.60758 R10 2.05926 0.00000 0.00000 -0.00008 -0.00008 2.05918 R11 2.04419 0.00004 0.00000 0.00044 0.00044 2.04463 R12 2.05116 0.00000 0.00000 0.00022 0.00022 2.05139 R13 4.00612 -0.00006 0.00000 -0.01261 -0.01261 3.99351 R14 4.41276 -0.00001 0.00000 -0.00699 -0.00699 4.40577 R15 2.61111 -0.00001 0.00000 0.00011 0.00011 2.61121 R16 2.04758 -0.00002 0.00000 -0.00049 -0.00049 2.04709 R17 2.04661 -0.00003 0.00000 -0.00054 -0.00054 2.04607 R18 2.04573 0.00004 0.00000 0.00055 0.00055 2.04629 R19 2.04680 0.00003 0.00000 0.00044 0.00044 2.04724 A1 2.12422 0.00003 0.00000 0.00142 0.00142 2.12564 A2 2.11061 -0.00001 0.00000 0.00047 0.00046 2.11108 A3 1.74604 0.00000 0.00000 -0.00189 -0.00189 1.74414 A4 1.97833 0.00000 0.00000 0.00038 0.00038 1.97871 A5 1.78090 0.00000 0.00000 0.00056 0.00056 1.78147 A6 2.09700 -0.00002 0.00000 -0.00035 -0.00036 2.09664 A7 2.10635 0.00004 0.00000 0.00084 0.00084 2.10719 A8 2.06569 -0.00002 0.00000 -0.00034 -0.00034 2.06535 A9 1.41645 0.00003 0.00000 0.00635 0.00635 1.42281 A10 2.10687 0.00000 0.00000 0.00000 0.00000 2.10688 A11 2.06529 0.00000 0.00000 0.00023 0.00023 2.06551 A12 2.09703 0.00000 0.00000 -0.00029 -0.00029 2.09674 A13 2.11210 0.00000 0.00000 -0.00125 -0.00126 2.11084 A14 2.12602 -0.00003 0.00000 -0.00087 -0.00087 2.12515 A15 1.74223 -0.00001 0.00000 0.00193 0.00193 1.74416 A16 1.97890 0.00000 0.00000 -0.00044 -0.00046 1.97845 A17 1.78008 0.00006 0.00000 0.00255 0.00255 1.78263 A18 1.91865 -0.00002 0.00000 -0.00079 -0.00079 1.91786 A19 1.57454 0.00000 0.00000 -0.00439 -0.00438 1.57016 A20 1.56540 0.00001 0.00000 -0.00115 -0.00116 1.56425 A21 1.72072 -0.00001 0.00000 0.00207 0.00207 1.72279 A22 2.04612 -0.00001 0.00000 -0.00543 -0.00543 2.04069 A23 2.10500 0.00000 0.00000 0.00106 0.00105 2.10605 A24 2.10937 0.00002 0.00000 0.00078 0.00078 2.11015 A25 1.99289 -0.00001 0.00000 0.00075 0.00073 1.99362 A26 1.91696 0.00001 0.00000 0.00121 0.00120 1.91816 A27 1.56139 0.00001 0.00000 0.00280 0.00281 1.56420 A28 1.57010 0.00000 0.00000 0.00342 0.00342 1.57352 A29 1.72119 0.00002 0.00000 -0.00133 -0.00134 1.71985 A30 1.27961 0.00001 0.00000 0.00397 0.00398 1.28359 A31 2.04024 0.00001 0.00000 0.00479 0.00479 2.04503 A32 2.11109 0.00000 0.00000 -0.00123 -0.00123 2.10986 A33 2.10647 -0.00002 0.00000 -0.00107 -0.00108 2.10539 A34 1.99378 0.00001 0.00000 -0.00066 -0.00067 1.99311 D1 -2.73727 -0.00002 0.00000 -0.00304 -0.00304 -2.74031 D2 0.58719 -0.00002 0.00000 -0.00391 -0.00391 0.58327 D3 -0.01512 0.00002 0.00000 0.00356 0.00356 -0.01156 D4 -2.97385 0.00001 0.00000 0.00268 0.00269 -2.97117 D5 1.91646 0.00001 0.00000 0.00311 0.00311 1.91957 D6 -1.04227 0.00001 0.00000 0.00223 0.00224 -1.04003 D7 -2.14711 0.00003 0.00000 0.00683 0.00683 -2.14027 D8 1.38483 0.00000 0.00000 0.00069 0.00070 1.38552 D9 0.91047 0.00000 0.00000 -0.00563 -0.00562 0.90485 D10 -1.23427 0.00001 0.00000 -0.00469 -0.00469 -1.23896 D11 3.05604 0.00002 0.00000 -0.00545 -0.00545 3.05059 D12 3.08956 -0.00001 0.00000 -0.00564 -0.00564 3.08392 D13 0.94482 -0.00001 0.00000 -0.00470 -0.00471 0.94011 D14 -1.04806 0.00001 0.00000 -0.00547 -0.00547 -1.05352 D15 -0.00192 0.00000 0.00000 0.00341 0.00341 0.00148 D16 2.96097 0.00002 0.00000 0.00298 0.00297 2.96395 D17 -2.96387 0.00000 0.00000 0.00255 0.00255 -2.96131 D18 -0.00097 0.00002 0.00000 0.00212 0.00212 0.00115 D19 -2.15159 -0.00001 0.00000 -0.00541 -0.00542 -2.15701 D20 2.96788 0.00008 0.00000 0.00522 0.00522 2.97310 D21 -0.58185 0.00000 0.00000 -0.00244 -0.00244 -0.58429 D22 1.03940 0.00001 0.00000 0.00122 0.00121 1.04061 D23 0.00822 0.00006 0.00000 0.00561 0.00560 0.01383 D24 2.74167 -0.00002 0.00000 -0.00205 -0.00205 2.73962 D25 -1.92026 -0.00001 0.00000 0.00161 0.00160 -1.91865 D26 -0.90766 0.00004 0.00000 -0.00440 -0.00440 -0.91206 D27 -3.05301 0.00003 0.00000 -0.00452 -0.00452 -3.05753 D28 1.23637 0.00002 0.00000 -0.00381 -0.00381 1.23255 D29 -3.08661 0.00003 0.00000 -0.00469 -0.00469 -3.09130 D30 1.05122 0.00002 0.00000 -0.00481 -0.00481 1.04641 D31 -0.94258 0.00001 0.00000 -0.00411 -0.00411 -0.94669 D32 -0.00152 0.00001 0.00000 0.00574 0.00574 0.00422 D33 0.45494 0.00001 0.00000 0.00566 0.00565 0.46059 D34 1.77543 0.00003 0.00000 0.00952 0.00951 1.78494 D35 -1.78719 0.00000 0.00000 0.00113 0.00113 -1.78607 D36 -0.45842 0.00001 0.00000 0.00493 0.00493 -0.45348 D37 -0.00196 0.00002 0.00000 0.00484 0.00485 0.00289 D38 1.31853 0.00004 0.00000 0.00870 0.00871 1.32723 D39 -2.24409 0.00001 0.00000 0.00031 0.00032 -2.24377 D40 1.79020 -0.00001 0.00000 0.00018 0.00018 1.79038 D41 2.24666 0.00000 0.00000 0.00010 0.00009 2.24675 D42 -2.71604 0.00002 0.00000 0.00396 0.00395 -2.71209 D43 0.00453 -0.00001 0.00000 -0.00444 -0.00444 0.00010 D44 -1.78386 0.00001 0.00000 0.00736 0.00736 -1.77650 D45 -1.32741 0.00001 0.00000 0.00728 0.00728 -1.32013 D46 -0.00692 0.00003 0.00000 0.01113 0.01113 0.00422 D47 2.71365 0.00001 0.00000 0.00274 0.00275 2.71640 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009528 0.001800 NO RMS Displacement 0.003154 0.001200 NO Predicted change in Energy=-2.525352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382099 0.054448 0.008259 2 6 0 -0.400796 0.587288 0.818740 3 1 0 -1.614069 0.478953 -0.963477 4 1 0 -1.686827 -0.978744 0.109075 5 1 0 0.073128 -0.029714 1.581731 6 6 0 -0.148467 1.975470 0.828121 7 6 0 -0.879032 2.830033 0.028089 8 1 0 0.511275 2.376195 1.597237 9 1 0 -0.799504 3.903037 0.142086 10 1 0 -1.243624 2.526835 -0.948413 11 6 0 -3.071336 1.088591 0.752378 12 6 0 -2.822242 2.447685 0.765434 13 1 0 -3.022617 0.509122 1.666339 14 1 0 -3.678342 0.641952 -0.025033 15 1 0 -3.232148 3.095306 0.000500 16 1 0 -2.574264 2.954529 1.690239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379765 0.000000 3 H 1.085488 2.158718 0.000000 4 H 1.081901 2.147081 1.811227 0.000000 5 H 2.144897 1.089702 3.095717 2.483307 0.000000 6 C 2.425767 1.410960 2.756334 3.407485 2.153554 7 C 2.820875 2.425643 2.655383 3.894338 3.390953 8 H 3.391198 2.153629 3.830649 4.278071 2.445529 9 H 3.894736 3.407495 3.689193 4.961877 4.277920 10 H 2.654636 2.755908 2.081172 3.688332 3.830327 11 C 2.115818 2.717994 2.332261 2.569937 3.438907 12 C 2.893943 3.054066 2.885259 3.668840 3.897052 13 H 2.376396 2.756534 2.983429 2.534394 3.143428 14 H 2.370444 3.384856 2.273427 2.571143 4.135983 15 H 3.559432 3.869913 3.223776 4.358634 4.815692 16 H 3.558200 3.329760 3.754019 4.331081 3.990760 6 7 8 9 10 6 C 0.000000 7 C 1.379874 0.000000 8 H 1.089669 2.145028 0.000000 9 H 2.147094 1.081970 2.483315 0.000000 10 H 2.158575 1.085547 3.095593 1.811177 0.000000 11 C 3.055398 2.891957 3.899591 3.668077 2.881279 12 C 2.715877 2.113275 3.436472 2.568673 2.331431 13 H 3.333696 3.558855 3.997390 4.334079 3.751387 14 H 3.868613 3.553401 4.815833 4.353196 3.214540 15 H 3.383501 2.368183 4.132784 2.567145 2.275483 16 H 2.754324 2.377405 3.140648 2.538940 2.985969 11 12 13 14 15 11 C 0.000000 12 C 1.381795 0.000000 13 H 1.083273 2.147046 0.000000 14 H 1.082733 2.149051 1.818889 0.000000 15 H 2.148973 1.082848 3.083385 2.493729 0.000000 16 H 2.146716 1.083351 2.486284 3.083693 1.818749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384822 1.409949 0.508813 2 6 0 1.262631 0.701214 -0.285479 3 1 0 0.067380 1.042171 1.479511 4 1 0 0.274653 2.480555 0.398479 5 1 0 1.850434 1.215804 -1.045174 6 6 0 1.257990 -0.709738 -0.284190 7 6 0 0.374131 -1.410906 0.510296 8 1 0 1.843193 -1.229712 -1.042176 9 1 0 0.258296 -2.481293 0.402990 10 1 0 0.058782 -1.038983 1.480163 11 6 0 -1.455159 0.695000 -0.252768 12 6 0 -1.457637 -0.686790 -0.255349 13 1 0 -1.290380 1.248949 -1.168994 14 1 0 -1.980253 1.250583 0.513988 15 1 0 -1.988099 -1.243126 0.507317 16 1 0 -1.294676 -1.237326 -1.174045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991031 3.8664978 2.4554734 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 144.0475139485 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000564 0.000093 0.013529 Ang= 1.55 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) = 0.112860731170 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046815 0.000058699 0.000041656 2 6 -0.000033265 -0.000112442 -0.000019506 3 1 0.000049086 0.000000170 -0.000026548 4 1 0.000000863 -0.000002741 -0.000010179 5 1 0.000011086 -0.000005448 -0.000009473 6 6 -0.000005964 0.000079691 0.000004753 7 6 0.000019031 -0.000028292 -0.000013865 8 1 0.000003272 0.000002425 -0.000000360 9 1 -0.000051485 -0.000013040 0.000027983 10 1 0.000033651 -0.000001448 -0.000042773 11 6 0.000132778 -0.000042013 -0.000002778 12 6 -0.000074488 0.000038051 0.000020249 13 1 -0.000031160 0.000010318 0.000018954 14 1 -0.000035318 -0.000005079 0.000016313 15 1 0.000024251 0.000004472 -0.000009952 16 1 0.000004475 0.000016674 0.000005526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132778 RMS 0.000038226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072616 RMS 0.000015622 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08870 0.00213 0.00626 0.00701 0.00850 Eigenvalues --- 0.01286 0.01367 0.01502 0.01564 0.01859 Eigenvalues --- 0.02100 0.02411 0.02593 0.02762 0.03090 Eigenvalues --- 0.03350 0.03936 0.04303 0.04681 0.05384 Eigenvalues --- 0.05815 0.06113 0.06581 0.07967 0.09147 Eigenvalues --- 0.10750 0.10978 0.12110 0.21773 0.22701 Eigenvalues --- 0.24959 0.26112 0.26430 0.27069 0.27223 Eigenvalues --- 0.27332 0.27683 0.27938 0.39710 0.60711 Eigenvalues --- 0.62263 0.68319 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.55494 0.51199 0.21989 0.19652 -0.19021 A9 D1 D47 R6 D42 1 0.17266 -0.17009 0.14705 0.14331 -0.14189 RFO step: Lambda0=1.475001705D-08 Lambda=-1.08484314D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158431 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00004 0.00000 0.00006 0.00006 2.60744 R2 2.05128 0.00000 0.00000 0.00011 0.00011 2.05139 R3 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R4 3.99832 -0.00002 0.00000 -0.00189 -0.00189 3.99642 R5 2.05924 0.00000 0.00000 -0.00007 -0.00007 2.05917 R6 2.66633 0.00007 0.00000 0.00028 0.00028 2.66661 R7 4.40734 0.00001 0.00000 0.00109 0.00109 4.40842 R8 4.29615 0.00002 0.00000 0.00299 0.00299 4.29915 R9 2.60758 -0.00001 0.00000 -0.00018 -0.00018 2.60741 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R11 2.04463 -0.00001 0.00000 -0.00011 -0.00011 2.04452 R12 2.05139 0.00001 0.00000 0.00003 0.00003 2.05142 R13 3.99351 -0.00003 0.00000 0.00249 0.00249 3.99600 R14 4.40577 0.00003 0.00000 0.00309 0.00309 4.40886 R15 2.61121 0.00002 0.00000 -0.00004 -0.00004 2.61118 R16 2.04709 0.00001 0.00000 0.00010 0.00010 2.04719 R17 2.04607 0.00001 0.00000 0.00010 0.00010 2.04617 R18 2.04629 0.00000 0.00000 -0.00011 -0.00011 2.04617 R19 2.04724 0.00001 0.00000 -0.00005 -0.00005 2.04719 A1 2.12564 -0.00001 0.00000 -0.00048 -0.00048 2.12516 A2 2.11108 -0.00001 0.00000 0.00005 0.00005 2.11113 A3 1.74414 0.00000 0.00000 -0.00016 -0.00016 1.74399 A4 1.97871 0.00001 0.00000 -0.00006 -0.00006 1.97865 A5 1.78147 0.00000 0.00000 -0.00004 -0.00004 1.78143 A6 2.09664 0.00001 0.00000 0.00023 0.00023 2.09687 A7 2.10719 -0.00002 0.00000 -0.00040 -0.00040 2.10679 A8 2.06535 0.00001 0.00000 0.00015 0.00015 2.06550 A9 1.42281 -0.00002 0.00000 -0.00261 -0.00261 1.42020 A10 2.10688 -0.00001 0.00000 -0.00008 -0.00008 2.10680 A11 2.06551 0.00000 0.00000 -0.00004 -0.00004 2.06547 A12 2.09674 0.00000 0.00000 0.00013 0.00013 2.09687 A13 2.11084 0.00001 0.00000 0.00035 0.00035 2.11118 A14 2.12515 0.00000 0.00000 0.00007 0.00007 2.12521 A15 1.74416 0.00000 0.00000 -0.00027 -0.00027 1.74389 A16 1.97845 0.00000 0.00000 0.00014 0.00014 1.97859 A17 1.78263 -0.00005 0.00000 -0.00162 -0.00162 1.78101 A18 1.91786 0.00001 0.00000 0.00018 0.00018 1.91804 A19 1.57016 0.00001 0.00000 0.00172 0.00172 1.57189 A20 1.56425 0.00000 0.00000 -0.00040 -0.00040 1.56385 A21 1.72279 0.00000 0.00000 -0.00131 -0.00131 1.72149 A22 2.04069 0.00001 0.00000 0.00201 0.00201 2.04270 A23 2.10605 0.00001 0.00000 -0.00031 -0.00031 2.10574 A24 2.11015 -0.00002 0.00000 -0.00005 -0.00005 2.11010 A25 1.99362 0.00000 0.00000 -0.00026 -0.00026 1.99336 A26 1.91816 -0.00002 0.00000 -0.00044 -0.00045 1.91771 A27 1.56420 0.00000 0.00000 -0.00014 -0.00014 1.56406 A28 1.57352 0.00000 0.00000 -0.00126 -0.00126 1.57226 A29 1.71985 -0.00002 0.00000 0.00082 0.00082 1.72068 A30 1.28359 0.00000 0.00000 -0.00088 -0.00088 1.28271 A31 2.04503 0.00000 0.00000 -0.00185 -0.00185 2.04318 A32 2.10986 0.00001 0.00000 0.00029 0.00029 2.11015 A33 2.10539 0.00001 0.00000 0.00034 0.00034 2.10573 A34 1.99311 -0.00001 0.00000 0.00013 0.00013 1.99324 D1 -2.74031 0.00001 0.00000 0.00089 0.00089 -2.73942 D2 0.58327 0.00002 0.00000 0.00103 0.00103 0.58430 D3 -0.01156 0.00000 0.00000 -0.00052 -0.00052 -0.01208 D4 -2.97117 0.00000 0.00000 -0.00039 -0.00038 -2.97155 D5 1.91957 0.00000 0.00000 -0.00065 -0.00065 1.91892 D6 -1.04003 0.00001 0.00000 -0.00052 -0.00052 -1.04055 D7 -2.14027 -0.00001 0.00000 -0.00166 -0.00166 -2.14194 D8 1.38552 0.00001 0.00000 -0.00038 -0.00038 1.38514 D9 0.90485 0.00003 0.00000 0.00338 0.00338 0.90823 D10 -1.23896 0.00001 0.00000 0.00293 0.00293 -1.23603 D11 3.05059 0.00001 0.00000 0.00320 0.00320 3.05379 D12 3.08392 0.00002 0.00000 0.00337 0.00337 3.08729 D13 0.94011 0.00001 0.00000 0.00291 0.00291 0.94302 D14 -1.05352 0.00000 0.00000 0.00318 0.00318 -1.05034 D15 0.00148 -0.00001 0.00000 -0.00150 -0.00150 -0.00001 D16 2.96395 -0.00001 0.00000 -0.00144 -0.00144 2.96250 D17 -2.96131 -0.00001 0.00000 -0.00138 -0.00138 -2.96269 D18 0.00115 -0.00001 0.00000 -0.00132 -0.00132 -0.00017 D19 -2.15701 0.00002 0.00000 0.00345 0.00345 -2.15356 D20 2.97310 -0.00003 0.00000 -0.00162 -0.00162 2.97148 D21 -0.58429 -0.00002 0.00000 0.00003 0.00003 -0.58426 D22 1.04061 0.00002 0.00000 0.00043 0.00043 1.04105 D23 0.01383 -0.00003 0.00000 -0.00166 -0.00166 0.01217 D24 2.73962 -0.00002 0.00000 -0.00001 -0.00001 2.73961 D25 -1.91865 0.00002 0.00000 0.00039 0.00039 -1.91826 D26 -0.91206 0.00000 0.00000 0.00243 0.00243 -0.90963 D27 -3.05753 0.00000 0.00000 0.00228 0.00228 -3.05525 D28 1.23255 0.00000 0.00000 0.00215 0.00215 1.23470 D29 -3.09130 0.00000 0.00000 0.00275 0.00275 -3.08855 D30 1.04641 0.00000 0.00000 0.00260 0.00260 1.04901 D31 -0.94669 0.00001 0.00000 0.00246 0.00246 -0.94423 D32 0.00422 -0.00001 0.00000 -0.00344 -0.00344 0.00078 D33 0.46059 -0.00001 0.00000 -0.00324 -0.00324 0.45735 D34 1.78494 -0.00002 0.00000 -0.00378 -0.00378 1.78115 D35 -1.78607 0.00000 0.00000 -0.00170 -0.00170 -1.78777 D36 -0.45348 0.00000 0.00000 -0.00263 -0.00263 -0.45611 D37 0.00289 0.00000 0.00000 -0.00243 -0.00242 0.00046 D38 1.32723 -0.00001 0.00000 -0.00297 -0.00297 1.32426 D39 -2.24377 0.00000 0.00000 -0.00089 -0.00089 -2.24466 D40 1.79038 0.00002 0.00000 -0.00129 -0.00129 1.78910 D41 2.24675 0.00001 0.00000 -0.00108 -0.00108 2.24567 D42 -2.71209 0.00000 0.00000 -0.00163 -0.00163 -2.71372 D43 0.00010 0.00002 0.00000 0.00045 0.00045 0.00055 D44 -1.77650 -0.00001 0.00000 -0.00304 -0.00303 -1.77953 D45 -1.32013 -0.00001 0.00000 -0.00283 -0.00283 -1.32296 D46 0.00422 -0.00002 0.00000 -0.00338 -0.00338 0.00084 D47 2.71640 0.00000 0.00000 -0.00130 -0.00130 2.71510 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005800 0.001800 NO RMS Displacement 0.001585 0.001200 NO Predicted change in Energy=-5.350223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382783 0.055252 0.007551 2 6 0 -0.401014 0.586906 0.818297 3 1 0 -1.613884 0.480639 -0.964071 4 1 0 -1.687676 -0.978028 0.107138 5 1 0 0.072932 -0.030800 1.580649 6 6 0 -0.148522 1.975204 0.828623 7 6 0 -0.878098 2.830081 0.028187 8 1 0 0.510435 2.375445 1.598658 9 1 0 -0.800023 3.903000 0.143440 10 1 0 -1.241667 2.527365 -0.948866 11 6 0 -3.070573 1.088174 0.753801 12 6 0 -2.823052 2.447556 0.764624 13 1 0 -3.020984 0.510489 1.668905 14 1 0 -3.678531 0.639835 -0.021964 15 1 0 -3.232414 3.093455 -0.001973 16 1 0 -2.575111 2.956411 1.688303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379796 0.000000 3 H 1.085546 2.158514 0.000000 4 H 1.081918 2.147153 1.811255 0.000000 5 H 2.145029 1.089663 3.095565 2.483590 0.000000 6 C 2.425649 1.411110 2.755859 3.407509 2.153750 7 C 2.820427 2.425638 2.654399 3.894014 3.391053 8 H 3.391046 2.153735 3.830222 4.278096 2.445762 9 H 3.894000 3.407509 3.688021 4.961218 4.278131 10 H 2.654428 2.755893 2.080352 3.688069 3.830252 11 C 2.114816 2.716979 2.332836 2.569001 3.437645 12 C 2.893208 3.054697 2.884308 3.668241 3.898060 13 H 2.377192 2.755652 2.985529 2.536239 3.142149 14 H 2.369191 3.383927 2.275011 2.568590 4.134199 15 H 3.556951 3.869426 3.220571 4.356042 4.815701 16 H 3.558552 3.331390 3.753463 4.332139 3.993388 6 7 8 9 10 6 C 0.000000 7 C 1.379780 0.000000 8 H 1.089666 2.145017 0.000000 9 H 2.147167 1.081912 2.483623 0.000000 10 H 2.158544 1.085565 3.095612 1.811229 0.000000 11 C 3.054636 2.892698 3.898008 3.667585 2.883616 12 C 2.716675 2.114595 3.436997 2.568430 2.333066 13 H 3.332042 3.558711 3.994236 4.332303 3.753197 14 H 3.868807 3.555575 4.815204 4.354470 3.218730 15 H 3.383897 2.369193 4.133579 2.567690 2.275992 16 H 2.755022 2.377351 3.141043 2.536448 2.986103 11 12 13 14 15 11 C 0.000000 12 C 1.381776 0.000000 13 H 1.083326 2.146889 0.000000 14 H 1.082789 2.149051 1.818828 0.000000 15 H 2.149079 1.082789 3.083546 2.493927 0.000000 16 H 2.146878 1.083324 2.486305 3.083678 1.818752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381576 1.409886 0.509579 2 6 0 1.261158 0.703888 -0.285241 3 1 0 0.065705 1.040417 1.480212 4 1 0 0.269299 2.480430 0.400603 5 1 0 1.848010 1.220302 -1.044377 6 6 0 1.259200 -0.707220 -0.285034 7 6 0 0.377687 -1.410538 0.509995 8 1 0 1.844496 -1.225457 -1.044132 9 1 0 0.262353 -2.480783 0.401331 10 1 0 0.062797 -1.039933 1.480535 11 6 0 -1.455616 0.692636 -0.253787 12 6 0 -1.457240 -0.689139 -0.254293 13 1 0 -1.291485 1.245052 -1.171116 14 1 0 -1.982147 1.249029 0.511473 15 1 0 -1.985709 -1.244895 0.510095 16 1 0 -1.293905 -1.241252 -1.171944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991321 3.8663150 2.4557889 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 144.0478066335 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000079 -0.000921 Ang= -0.11 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) = 0.112860209234 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022065 0.000014233 0.000021449 2 6 -0.000013187 0.000001915 -0.000019576 3 1 -0.000003255 0.000000012 -0.000004282 4 1 -0.000001122 0.000001891 0.000000602 5 1 -0.000002317 0.000001415 0.000002191 6 6 0.000001270 -0.000012998 -0.000001331 7 6 -0.000022520 0.000006489 0.000014168 8 1 0.000003470 -0.000000270 -0.000003247 9 1 0.000015447 0.000005611 -0.000002701 10 1 -0.000001255 -0.000001503 0.000004675 11 6 0.000010542 0.000002154 -0.000004646 12 6 0.000017224 -0.000021362 -0.000014711 13 1 -0.000001070 -0.000001287 -0.000002222 14 1 -0.000017626 0.000000784 0.000008937 15 1 0.000003532 0.000000406 -0.000006624 16 1 -0.000011199 0.000002509 0.000007317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022520 RMS 0.000009950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021748 RMS 0.000004413 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08910 0.00129 0.00632 0.00689 0.00855 Eigenvalues --- 0.01294 0.01358 0.01505 0.01609 0.01864 Eigenvalues --- 0.02100 0.02419 0.02598 0.02756 0.03087 Eigenvalues --- 0.03365 0.03941 0.04303 0.04683 0.05384 Eigenvalues --- 0.05820 0.06125 0.06579 0.07967 0.09152 Eigenvalues --- 0.10749 0.10978 0.12111 0.21772 0.22701 Eigenvalues --- 0.24959 0.26112 0.26430 0.27069 0.27223 Eigenvalues --- 0.27332 0.27683 0.27938 0.39702 0.60714 Eigenvalues --- 0.62263 0.68346 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.55644 0.51115 0.22020 0.19672 -0.18989 A9 D1 D47 R6 D42 1 0.17268 -0.16967 0.14650 0.14327 -0.14168 RFO step: Lambda0=8.394696743D-11 Lambda=-9.29990247D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061810 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60744 -0.00002 0.00000 -0.00001 -0.00001 2.60743 R2 2.05139 0.00000 0.00000 0.00005 0.00005 2.05143 R3 2.04453 0.00000 0.00000 0.00002 0.00002 2.04455 R4 3.99642 0.00000 0.00000 -0.00080 -0.00080 3.99563 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R6 2.66661 -0.00001 0.00000 -0.00001 -0.00001 2.66660 R7 4.40842 0.00000 0.00000 0.00011 0.00011 4.40853 R8 4.29915 0.00001 0.00000 0.00150 0.00150 4.30065 R9 2.60741 0.00000 0.00000 -0.00007 -0.00007 2.60734 R10 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R11 2.04452 0.00001 0.00000 0.00001 0.00001 2.04453 R12 2.05142 0.00000 0.00000 -0.00005 -0.00005 2.05137 R13 3.99600 0.00000 0.00000 0.00093 0.00093 3.99693 R14 4.40886 -0.00001 0.00000 -0.00081 -0.00081 4.40805 R15 2.61118 -0.00001 0.00000 -0.00004 -0.00004 2.61114 R16 2.04719 0.00000 0.00000 0.00003 0.00003 2.04722 R17 2.04617 0.00000 0.00000 0.00004 0.00004 2.04621 R18 2.04617 0.00000 0.00000 -0.00001 -0.00001 2.04616 R19 2.04719 0.00000 0.00000 -0.00001 -0.00001 2.04718 A1 2.12516 0.00000 0.00000 -0.00004 -0.00004 2.12512 A2 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11112 A3 1.74399 0.00001 0.00000 0.00015 0.00015 1.74413 A4 1.97865 0.00000 0.00000 -0.00005 -0.00005 1.97860 A5 1.78143 0.00000 0.00000 -0.00031 -0.00031 1.78112 A6 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A7 2.10679 0.00001 0.00000 0.00003 0.00003 2.10683 A8 2.06550 0.00000 0.00000 -0.00003 -0.00003 2.06547 A9 1.42020 0.00000 0.00000 -0.00076 -0.00076 1.41944 A10 2.10680 0.00000 0.00000 0.00006 0.00006 2.10686 A11 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06545 A12 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09685 A13 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11112 A14 2.12521 0.00000 0.00000 0.00005 0.00005 2.12526 A15 1.74389 0.00000 0.00000 0.00010 0.00010 1.74399 A16 1.97859 0.00000 0.00000 0.00006 0.00006 1.97865 A17 1.78101 0.00001 0.00000 0.00063 0.00063 1.78164 A18 1.91804 -0.00001 0.00000 -0.00028 -0.00028 1.91776 A19 1.57189 0.00000 0.00000 0.00047 0.00047 1.57236 A20 1.56385 0.00001 0.00000 0.00031 0.00031 1.56416 A21 1.72149 0.00000 0.00000 -0.00066 -0.00066 1.72082 A22 2.04270 0.00000 0.00000 0.00058 0.00058 2.04328 A23 2.10574 0.00000 0.00000 -0.00005 -0.00005 2.10569 A24 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A25 1.99336 0.00000 0.00000 -0.00018 -0.00018 1.99318 A26 1.91771 0.00001 0.00000 0.00033 0.00033 1.91804 A27 1.56406 0.00000 0.00000 -0.00011 -0.00011 1.56395 A28 1.57226 0.00000 0.00000 -0.00051 -0.00051 1.57175 A29 1.72068 0.00000 0.00000 0.00076 0.00076 1.72144 A30 1.28271 0.00000 0.00000 -0.00059 -0.00059 1.28212 A31 2.04318 0.00000 0.00000 -0.00057 -0.00057 2.04261 A32 2.11015 0.00000 0.00000 0.00001 0.00001 2.11015 A33 2.10573 0.00000 0.00000 0.00003 0.00003 2.10576 A34 1.99324 0.00000 0.00000 0.00007 0.00007 1.99331 D1 -2.73942 0.00000 0.00000 0.00002 0.00002 -2.73939 D2 0.58430 0.00000 0.00000 0.00011 0.00011 0.58441 D3 -0.01208 0.00000 0.00000 -0.00029 -0.00029 -0.01237 D4 -2.97155 0.00000 0.00000 -0.00020 -0.00020 -2.97175 D5 1.91892 0.00000 0.00000 -0.00057 -0.00057 1.91835 D6 -1.04055 0.00000 0.00000 -0.00048 -0.00048 -1.04103 D7 -2.14194 0.00000 0.00000 -0.00068 -0.00068 -2.14262 D8 1.38514 0.00000 0.00000 -0.00040 -0.00040 1.38474 D9 0.90823 0.00000 0.00000 0.00102 0.00102 0.90925 D10 -1.23603 0.00000 0.00000 0.00094 0.00094 -1.23510 D11 3.05379 0.00000 0.00000 0.00112 0.00112 3.05491 D12 3.08729 0.00000 0.00000 0.00095 0.00095 3.08823 D13 0.94302 0.00000 0.00000 0.00086 0.00086 0.94389 D14 -1.05034 0.00000 0.00000 0.00105 0.00105 -1.04929 D15 -0.00001 0.00000 0.00000 0.00014 0.00014 0.00013 D16 2.96250 0.00000 0.00000 0.00030 0.00030 2.96280 D17 -2.96269 0.00000 0.00000 0.00023 0.00023 -2.96247 D18 -0.00017 0.00000 0.00000 0.00038 0.00038 0.00021 D19 -2.15356 0.00000 0.00000 0.00091 0.00091 -2.15264 D20 2.97148 0.00001 0.00000 0.00004 0.00004 2.97151 D21 -0.58426 0.00000 0.00000 0.00017 0.00017 -0.58409 D22 1.04105 -0.00001 0.00000 -0.00079 -0.00079 1.04026 D23 0.01217 0.00001 0.00000 -0.00012 -0.00012 0.01205 D24 2.73961 0.00000 0.00000 0.00002 0.00002 2.73963 D25 -1.91826 -0.00001 0.00000 -0.00094 -0.00094 -1.91920 D26 -0.90963 0.00000 0.00000 0.00130 0.00130 -0.90833 D27 -3.05525 0.00000 0.00000 0.00126 0.00126 -3.05399 D28 1.23470 0.00000 0.00000 0.00119 0.00119 1.23589 D29 -3.08855 0.00000 0.00000 0.00110 0.00110 -3.08746 D30 1.04901 0.00000 0.00000 0.00106 0.00106 1.05007 D31 -0.94423 0.00000 0.00000 0.00099 0.00099 -0.94324 D32 0.00078 0.00000 0.00000 -0.00126 -0.00126 -0.00048 D33 0.45735 0.00000 0.00000 -0.00093 -0.00093 0.45642 D34 1.78115 0.00000 0.00000 -0.00117 -0.00117 1.77998 D35 -1.78777 0.00000 0.00000 -0.00086 -0.00086 -1.78863 D36 -0.45611 0.00000 0.00000 -0.00104 -0.00104 -0.45715 D37 0.00046 0.00000 0.00000 -0.00071 -0.00071 -0.00025 D38 1.32426 0.00000 0.00000 -0.00096 -0.00096 1.32331 D39 -2.24466 0.00000 0.00000 -0.00064 -0.00064 -2.24530 D40 1.78910 0.00000 0.00000 -0.00088 -0.00088 1.78821 D41 2.24567 0.00000 0.00000 -0.00055 -0.00055 2.24512 D42 -2.71372 0.00000 0.00000 -0.00080 -0.00080 -2.71451 D43 0.00055 0.00000 0.00000 -0.00048 -0.00048 0.00007 D44 -1.77953 0.00000 0.00000 -0.00147 -0.00147 -1.78100 D45 -1.32296 0.00000 0.00000 -0.00114 -0.00114 -1.32410 D46 0.00084 0.00000 0.00000 -0.00138 -0.00138 -0.00054 D47 2.71510 -0.00001 0.00000 -0.00107 -0.00107 2.71404 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002201 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-4.645725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383028 0.055627 0.007409 2 6 0 -0.401116 0.586965 0.818184 3 1 0 -1.613957 0.481148 -0.964225 4 1 0 -1.688026 -0.977653 0.106786 5 1 0 0.072638 -0.030919 1.580513 6 6 0 -0.148266 1.975193 0.828677 7 6 0 -0.877683 2.830424 0.028537 8 1 0 0.511042 2.375106 1.598592 9 1 0 -0.799195 3.903293 0.144011 10 1 0 -1.241640 2.528006 -0.948433 11 6 0 -3.070553 1.087784 0.754121 12 6 0 -2.823357 2.447213 0.764121 13 1 0 -3.020583 0.510660 1.669577 14 1 0 -3.679049 0.638907 -0.020937 15 1 0 -3.232454 3.092481 -0.003138 16 1 0 -2.575740 2.956747 1.687508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379793 0.000000 3 H 1.085573 2.158509 0.000000 4 H 1.081928 2.147151 1.811258 0.000000 5 H 2.145020 1.089665 3.095563 2.483569 0.000000 6 C 2.425665 1.411106 2.755887 3.407534 2.153728 7 C 2.820517 2.425648 2.654575 3.894128 3.391022 8 H 3.391069 2.153722 3.830239 4.278129 2.445707 9 H 3.894105 3.407493 3.688238 4.961355 4.278044 10 H 2.654483 2.755913 2.080504 3.688143 3.830273 11 C 2.114395 2.716766 2.332893 2.568356 3.437160 12 C 2.892549 3.054619 2.883615 3.667530 3.898003 13 H 2.377277 2.755413 2.986031 2.536356 3.141538 14 H 2.369120 3.384031 2.275804 2.567831 4.133820 15 H 3.555695 3.868934 3.219049 4.354691 4.815310 16 H 3.558341 3.331753 3.753039 4.332000 3.993934 6 7 8 9 10 6 C 0.000000 7 C 1.379744 0.000000 8 H 1.089673 2.144982 0.000000 9 H 2.147102 1.081916 2.483522 0.000000 10 H 2.158515 1.085537 3.095579 1.811244 0.000000 11 C 3.054965 2.893431 3.898481 3.668568 2.884068 12 C 2.717184 2.115085 3.437988 2.569424 2.332638 13 H 3.331993 3.558980 3.994193 4.332652 3.753439 14 H 3.869617 3.557083 4.816028 4.356258 3.220234 15 H 3.384149 2.369519 4.134480 2.569011 2.274985 16 H 2.755662 2.377296 3.142362 2.536620 2.985268 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 1.083342 2.146854 0.000000 14 H 1.082808 2.149068 1.818753 0.000000 15 H 2.149061 1.082782 3.083612 2.493951 0.000000 16 H 2.146875 1.083320 2.486272 3.083579 1.818785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375540 1.411047 0.509870 2 6 0 1.258196 0.708975 -0.285015 3 1 0 0.061275 1.040045 1.480469 4 1 0 0.258834 2.481159 0.401203 5 1 0 1.842826 1.228042 -1.044059 6 6 0 1.262312 -0.702125 -0.285110 7 6 0 0.383717 -1.409458 0.509524 8 1 0 1.850129 -1.217654 -1.044115 9 1 0 0.273134 -2.480176 0.400533 10 1 0 0.066861 -1.040451 1.480001 11 6 0 -1.458306 0.687151 -0.254099 12 6 0 -1.454682 -0.694600 -0.253923 13 1 0 -1.296096 1.239695 -1.171712 14 1 0 -1.987538 1.241955 0.510479 15 1 0 -1.980563 -1.251986 0.511052 16 1 0 -1.289523 -1.246568 -1.171331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992028 3.8660861 2.4555911 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 144.0465964202 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: "H:\Transition structures\Exercise_1_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000076 0.000010 -0.002011 Ang= -0.23 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) = 0.112860200886 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006893 -0.000003979 0.000004760 2 6 -0.000006698 -0.000006938 -0.000008042 3 1 -0.000005302 0.000000763 0.000005554 4 1 0.000004317 -0.000001241 -0.000000647 5 1 0.000001458 -0.000000436 -0.000001267 6 6 -0.000003790 -0.000001126 0.000006085 7 6 0.000001710 -0.000005722 -0.000005477 8 1 -0.000002346 0.000000080 0.000002240 9 1 -0.000008853 -0.000001284 0.000001858 10 1 0.000004281 0.000000096 -0.000010509 11 6 0.000008359 0.000006376 -0.000003447 12 6 -0.000004674 0.000006482 0.000011554 13 1 0.000000447 0.000000094 -0.000000581 14 1 0.000005187 0.000001821 -0.000002645 15 1 -0.000000788 0.000002494 -0.000000017 16 1 -0.000000202 0.000002519 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011554 RMS 0.000004655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012770 RMS 0.000003227 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08917 0.00090 0.00622 0.00711 0.00867 Eigenvalues --- 0.01298 0.01351 0.01505 0.01647 0.01868 Eigenvalues --- 0.02097 0.02431 0.02611 0.02751 0.03088 Eigenvalues --- 0.03371 0.03946 0.04304 0.04686 0.05386 Eigenvalues --- 0.05823 0.06132 0.06577 0.07967 0.09158 Eigenvalues --- 0.10748 0.10978 0.12113 0.21773 0.22701 Eigenvalues --- 0.24959 0.26112 0.26430 0.27069 0.27223 Eigenvalues --- 0.27332 0.27682 0.27935 0.39703 0.60695 Eigenvalues --- 0.62263 0.68367 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.55623 0.51162 0.22000 0.19616 -0.18988 A9 D1 D47 R6 D42 1 0.17261 -0.16923 0.14683 0.14325 -0.14148 RFO step: Lambda0=1.212706324D-11 Lambda=-4.40884184D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023949 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00001 0.00000 -0.00005 -0.00005 2.60738 R2 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R3 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R4 3.99563 0.00000 0.00000 0.00057 0.00057 3.99619 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66660 R7 4.40853 0.00000 0.00000 -0.00017 -0.00017 4.40836 R8 4.30065 0.00000 0.00000 -0.00070 -0.00070 4.29995 R9 2.60734 0.00000 0.00000 0.00003 0.00003 2.60737 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R12 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R13 3.99693 -0.00001 0.00000 -0.00060 -0.00060 3.99633 R14 4.40805 0.00001 0.00000 0.00045 0.00045 4.40849 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R17 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R18 2.04616 0.00000 0.00000 0.00002 0.00002 2.04619 R19 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 2.12512 0.00000 0.00000 0.00007 0.00007 2.12520 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.74413 0.00000 0.00000 -0.00014 -0.00014 1.74399 A4 1.97860 0.00000 0.00000 0.00000 0.00000 1.97861 A5 1.78112 0.00001 0.00000 0.00028 0.00028 1.78140 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.10683 0.00000 0.00000 0.00001 0.00001 2.10683 A8 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A9 1.41944 0.00000 0.00000 0.00042 0.00042 1.41985 A10 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A11 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A13 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.12526 0.00000 0.00000 -0.00004 -0.00004 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A17 1.78164 -0.00001 0.00000 -0.00036 -0.00036 1.78128 A18 1.91776 0.00001 0.00000 0.00016 0.00016 1.91792 A19 1.57236 0.00000 0.00000 -0.00021 -0.00021 1.57214 A20 1.56416 0.00000 0.00000 -0.00017 -0.00017 1.56398 A21 1.72082 0.00000 0.00000 0.00025 0.00025 1.72107 A22 2.04328 0.00000 0.00000 -0.00023 -0.00023 2.04305 A23 2.10569 0.00000 0.00000 0.00003 0.00003 2.10572 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 1.99318 0.00000 0.00000 0.00005 0.00005 1.99324 A26 1.91804 -0.00001 0.00000 -0.00016 -0.00016 1.91787 A27 1.56395 0.00000 0.00000 0.00009 0.00009 1.56403 A28 1.57175 0.00000 0.00000 0.00030 0.00030 1.57205 A29 1.72144 -0.00001 0.00000 -0.00024 -0.00024 1.72119 A30 1.28212 0.00000 0.00000 0.00019 0.00019 1.28231 A31 2.04261 0.00000 0.00000 0.00029 0.00029 2.04290 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10576 0.00000 0.00000 0.00000 0.00000 2.10575 A34 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99324 D1 -2.73939 0.00000 0.00000 -0.00012 -0.00012 -2.73951 D2 0.58441 0.00000 0.00000 -0.00014 -0.00014 0.58427 D3 -0.01237 0.00000 0.00000 0.00014 0.00014 -0.01223 D4 -2.97175 0.00000 0.00000 0.00012 0.00012 -2.97163 D5 1.91835 0.00000 0.00000 0.00038 0.00038 1.91873 D6 -1.04103 0.00000 0.00000 0.00036 0.00036 -1.04067 D7 -2.14262 0.00000 0.00000 0.00043 0.00043 -2.14218 D8 1.38474 0.00000 0.00000 0.00020 0.00020 1.38494 D9 0.90925 0.00000 0.00000 -0.00024 -0.00024 0.90901 D10 -1.23510 0.00000 0.00000 -0.00022 -0.00022 -1.23532 D11 3.05491 0.00000 0.00000 -0.00028 -0.00028 3.05463 D12 3.08823 0.00000 0.00000 -0.00018 -0.00018 3.08805 D13 0.94389 0.00000 0.00000 -0.00016 -0.00016 0.94373 D14 -1.04929 0.00000 0.00000 -0.00022 -0.00022 -1.04951 D15 0.00013 0.00000 0.00000 -0.00023 -0.00023 -0.00011 D16 2.96280 0.00000 0.00000 -0.00029 -0.00029 2.96251 D17 -2.96247 0.00000 0.00000 -0.00025 -0.00025 -2.96272 D18 0.00021 0.00000 0.00000 -0.00031 -0.00031 -0.00010 D19 -2.15264 0.00000 0.00000 -0.00020 -0.00020 -2.15284 D20 2.97151 0.00000 0.00000 0.00004 0.00004 2.97155 D21 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D22 1.04026 0.00001 0.00000 0.00046 0.00046 1.04072 D23 0.01205 0.00000 0.00000 0.00010 0.00010 0.01214 D24 2.73963 0.00000 0.00000 -0.00010 -0.00010 2.73953 D25 -1.91920 0.00001 0.00000 0.00052 0.00052 -1.91868 D26 -0.90833 0.00000 0.00000 -0.00031 -0.00031 -0.90864 D27 -3.05399 0.00000 0.00000 -0.00029 -0.00029 -3.05428 D28 1.23589 0.00000 0.00000 -0.00023 -0.00023 1.23566 D29 -3.08746 0.00000 0.00000 -0.00020 -0.00020 -3.08765 D30 1.05007 0.00000 0.00000 -0.00017 -0.00017 1.04990 D31 -0.94324 0.00000 0.00000 -0.00011 -0.00011 -0.94335 D32 -0.00048 0.00000 0.00000 0.00026 0.00026 -0.00022 D33 0.45642 0.00000 0.00000 0.00016 0.00016 0.45658 D34 1.77998 0.00000 0.00000 0.00024 0.00024 1.78022 D35 -1.78863 0.00000 0.00000 -0.00001 -0.00001 -1.78864 D36 -0.45715 0.00000 0.00000 0.00019 0.00019 -0.45696 D37 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D38 1.32331 0.00000 0.00000 0.00017 0.00017 1.32348 D39 -2.24530 0.00000 0.00000 -0.00008 -0.00008 -2.24538 D40 1.78821 0.00000 0.00000 0.00011 0.00011 1.78833 D41 2.24512 0.00000 0.00000 0.00002 0.00002 2.24513 D42 -2.71451 0.00000 0.00000 0.00010 0.00010 -2.71441 D43 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00009 D44 -1.78100 0.00000 0.00000 0.00036 0.00036 -1.78064 D45 -1.32410 0.00000 0.00000 0.00027 0.00027 -1.32383 D46 -0.00054 0.00000 0.00000 0.00035 0.00035 -0.00019 D47 2.71404 0.00000 0.00000 0.00010 0.00010 2.71413 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.203814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(3,11) 2.3329 -DE/DX = 0.0 ! ! R8 R(3,14) 2.2758 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1151 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3326 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.958 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9313 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.3657 -DE/DX = 0.0 ! ! A5 A(4,1,11) 102.0509 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.7122 -DE/DX = 0.0 ! ! A8 A(5,2,6) 118.3425 -DE/DX = 0.0 ! ! A9 A(1,3,14) 81.3278 -DE/DX = 0.0 ! ! A10 A(2,6,7) 120.7143 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3413 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1408 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.9585 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7683 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.9233 -DE/DX = 0.0 ! ! A16 A(9,7,10) 113.3682 -DE/DX = 0.0 ! ! A17 A(9,7,12) 102.0802 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.8795 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0894 -DE/DX = 0.0 ! ! A20 A(1,11,14) 89.6195 -DE/DX = 0.0 ! ! A21 A(3,11,12) 98.5959 -DE/DX = 0.0 ! ! A22 A(3,11,13) 117.0713 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.6472 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9016 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.201 -DE/DX = 0.0 ! ! A26 A(7,12,11) 109.8955 -DE/DX = 0.0 ! ! A27 A(7,12,15) 89.6075 -DE/DX = 0.0 ! ! A28 A(7,12,16) 90.0547 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.631 -DE/DX = 0.0 ! ! A30 A(10,12,15) 73.4602 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0328 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.903 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6509 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.208 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -156.9556 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 33.4842 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.7085 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -170.2686 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 109.9132 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -59.6469 -DE/DX = 0.0 ! ! D7 D(2,1,3,14) -122.7629 -DE/DX = 0.0 ! ! D8 D(4,1,3,14) 79.3399 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 52.0961 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -70.7658 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 175.0332 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 176.9428 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 54.0809 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -60.1201 -DE/DX = 0.0 ! ! D15 D(1,2,6,7) 0.0072 -DE/DX = 0.0 ! ! D16 D(1,2,6,8) 169.7559 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) -169.7368 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 0.0119 -DE/DX = 0.0 ! ! D19 D(1,3,11,14) -123.3375 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 170.2551 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -33.4659 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) 59.6025 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.6903 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 156.9693 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) -109.9623 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) -52.0434 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) -174.9805 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) 70.8113 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) -176.8982 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) 60.1647 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) -54.0435 -DE/DX = 0.0 ! ! D32 D(1,11,12,7) -0.0274 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) 26.1511 -DE/DX = 0.0 ! ! D34 D(1,11,12,15) 101.9854 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) -102.4807 -DE/DX = 0.0 ! ! D36 D(3,11,12,7) -26.1929 -DE/DX = 0.0 ! ! D37 D(3,11,12,10) -0.0144 -DE/DX = 0.0 ! ! D38 D(3,11,12,15) 75.8199 -DE/DX = 0.0 ! ! D39 D(3,11,12,16) -128.6462 -DE/DX = 0.0 ! ! D40 D(13,11,12,7) 102.4571 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) 128.6356 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) -155.5301 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 0.0038 -DE/DX = 0.0 ! ! D44 D(14,11,12,7) -102.0437 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) -75.8652 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) -0.0309 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) 155.503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383028 0.055627 0.007409 2 6 0 -0.401116 0.586965 0.818184 3 1 0 -1.613957 0.481148 -0.964225 4 1 0 -1.688026 -0.977653 0.106786 5 1 0 0.072638 -0.030919 1.580513 6 6 0 -0.148266 1.975193 0.828677 7 6 0 -0.877683 2.830424 0.028537 8 1 0 0.511042 2.375106 1.598592 9 1 0 -0.799195 3.903293 0.144011 10 1 0 -1.241640 2.528006 -0.948433 11 6 0 -3.070553 1.087784 0.754121 12 6 0 -2.823357 2.447213 0.764121 13 1 0 -3.020583 0.510660 1.669577 14 1 0 -3.679049 0.638907 -0.020937 15 1 0 -3.232454 3.092481 -0.003138 16 1 0 -2.575740 2.956747 1.687508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379793 0.000000 3 H 1.085573 2.158509 0.000000 4 H 1.081928 2.147151 1.811258 0.000000 5 H 2.145020 1.089665 3.095563 2.483569 0.000000 6 C 2.425665 1.411106 2.755887 3.407534 2.153728 7 C 2.820517 2.425648 2.654575 3.894128 3.391022 8 H 3.391069 2.153722 3.830239 4.278129 2.445707 9 H 3.894105 3.407493 3.688238 4.961355 4.278044 10 H 2.654483 2.755913 2.080504 3.688143 3.830273 11 C 2.114395 2.716766 2.332893 2.568356 3.437160 12 C 2.892549 3.054619 2.883615 3.667530 3.898003 13 H 2.377277 2.755413 2.986031 2.536356 3.141538 14 H 2.369120 3.384031 2.275804 2.567831 4.133820 15 H 3.555695 3.868934 3.219049 4.354691 4.815310 16 H 3.558341 3.331753 3.753039 4.332000 3.993934 6 7 8 9 10 6 C 0.000000 7 C 1.379744 0.000000 8 H 1.089673 2.144982 0.000000 9 H 2.147102 1.081916 2.483522 0.000000 10 H 2.158515 1.085537 3.095579 1.811244 0.000000 11 C 3.054965 2.893431 3.898481 3.668568 2.884068 12 C 2.717184 2.115085 3.437988 2.569424 2.332638 13 H 3.331993 3.558980 3.994193 4.332652 3.753439 14 H 3.869617 3.557083 4.816028 4.356258 3.220234 15 H 3.384149 2.369519 4.134480 2.569011 2.274985 16 H 2.755662 2.377296 3.142362 2.536620 2.985268 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 1.083342 2.146854 0.000000 14 H 1.082808 2.149068 1.818753 0.000000 15 H 2.149061 1.082782 3.083612 2.493951 0.000000 16 H 2.146875 1.083320 2.486272 3.083579 1.818785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375540 1.411047 0.509870 2 6 0 1.258196 0.708975 -0.285015 3 1 0 0.061275 1.040045 1.480469 4 1 0 0.258834 2.481159 0.401203 5 1 0 1.842826 1.228042 -1.044059 6 6 0 1.262312 -0.702125 -0.285110 7 6 0 0.383717 -1.409458 0.509524 8 1 0 1.850129 -1.217654 -1.044115 9 1 0 0.273134 -2.480176 0.400533 10 1 0 0.066861 -1.040451 1.480001 11 6 0 -1.458306 0.687151 -0.254099 12 6 0 -1.454682 -0.694600 -0.253923 13 1 0 -1.296096 1.239695 -1.171712 14 1 0 -1.987538 1.241955 0.510479 15 1 0 -1.980563 -1.251986 0.511052 16 1 0 -1.289523 -1.246568 -1.171331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992028 3.8660861 2.4555911 ********************************************************************** 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 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 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 0.03066 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 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34941 -0.08885 0.47064 0.36866 -0.04135 2 1PX 0.04174 -0.11793 0.05611 -0.05871 -0.16485 3 1PY -0.09832 0.03948 0.01128 0.08477 0.02268 4 1PZ -0.05786 0.03540 -0.05759 0.12105 0.05061 5 2 C 1S 0.42079 -0.30375 0.28808 -0.26965 -0.18317 6 1PX -0.08899 -0.01613 -0.08368 -0.15048 -0.01565 7 1PY -0.06877 0.06958 0.20435 0.20348 -0.12115 8 1PZ 0.05900 -0.01156 0.06472 0.17739 -0.00877 9 3 H 1S 0.16155 -0.00760 0.17523 0.23628 0.03387 10 4 H 1S 0.12148 -0.01607 0.22682 0.21651 0.00740 11 5 H 1S 0.13873 -0.12350 0.13530 -0.18307 -0.11906 12 6 C 1S 0.42076 -0.30429 -0.28760 -0.26959 0.18321 13 1PX -0.08937 -0.01556 0.08255 -0.14932 0.01641 14 1PY 0.06826 -0.06929 0.20496 -0.20442 -0.12113 15 1PZ 0.05899 -0.01168 -0.06467 0.17736 0.00864 16 7 C 1S 0.34931 -0.08977 -0.47052 0.36869 0.04131 17 1PX 0.04120 -0.11774 -0.05596 -0.05824 0.16471 18 1PY 0.09859 -0.04015 0.01097 -0.08512 0.02347 19 1PZ -0.05782 0.03554 0.05753 0.12100 -0.05075 20 8 H 1S 0.13871 -0.12375 -0.13508 -0.18304 0.11916 21 9 H 1S 0.12142 -0.01652 -0.22679 0.21652 -0.00730 22 10 H 1S 0.16152 -0.00790 -0.17526 0.23629 -0.03407 23 11 C 1S 0.27706 0.50629 0.11885 -0.12796 0.40901 24 1PX 0.04610 -0.04445 0.03267 0.05717 -0.03772 25 1PY -0.06272 -0.14406 0.08540 0.08333 0.27834 26 1PZ 0.01257 -0.00508 0.01095 0.06220 -0.00326 27 12 C 1S 0.27701 0.50607 -0.11985 -0.12805 -0.40900 28 1PX 0.04575 -0.04524 -0.03297 0.05759 0.03617 29 1PY 0.06299 0.14398 0.08492 -0.08295 0.27853 30 1PZ 0.01254 -0.00512 -0.01090 0.06218 0.00313 31 13 H 1S 0.11893 0.19671 0.08186 -0.05940 0.27196 32 14 H 1S 0.11321 0.21076 0.07911 -0.01902 0.28971 33 15 H 1S 0.11319 0.21061 -0.07953 -0.01907 -0.28971 34 16 H 1S 0.11891 0.19656 -0.08228 -0.05943 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23978 0.06018 -0.00928 -0.00422 0.02887 2 1PX 0.15021 0.01449 -0.08336 -0.24102 -0.00971 3 1PY -0.11862 0.34633 0.09846 0.04755 0.04782 4 1PZ -0.25313 -0.15524 0.15877 0.30682 0.14817 5 2 C 1S 0.28061 0.00132 0.02511 -0.01994 -0.01961 6 1PX 0.06995 0.12936 0.20779 0.18733 0.13980 7 1PY 0.16693 0.29760 -0.03735 -0.28556 0.05569 8 1PZ -0.11746 -0.23158 -0.13234 -0.16014 -0.07041 9 3 H 1S -0.24399 -0.14799 0.10456 0.23681 0.10576 10 4 H 1S -0.18734 0.26320 0.05769 0.03535 0.03305 11 5 H 1S 0.25966 0.24386 0.13837 0.04719 0.10198 12 6 C 1S -0.28060 0.00143 0.02499 -0.01985 -0.01994 13 1PX -0.07098 0.13113 0.20751 0.18566 0.14075 14 1PY 0.16634 -0.29687 0.03865 0.28664 -0.05488 15 1PZ 0.11734 -0.23170 -0.13223 -0.16009 -0.07126 16 7 C 1S 0.23983 0.06003 -0.00916 -0.00423 0.02867 17 1PX -0.14960 0.01652 -0.08283 -0.24084 -0.00979 18 1PY -0.11972 -0.34612 -0.09899 -0.04879 -0.05025 19 1PZ 0.25291 -0.15547 0.15887 0.30680 0.14754 20 8 H 1S -0.25957 0.24398 0.13823 0.04726 0.10249 21 9 H 1S 0.18750 0.26307 0.05774 0.03518 0.03473 22 10 H 1S 0.24387 -0.14812 0.10471 0.23689 0.10481 23 11 C 1S 0.14379 0.01020 -0.00302 -0.02072 0.02214 24 1PX -0.03206 -0.00582 -0.20038 0.10934 0.11723 25 1PY 0.09361 0.09559 0.04420 0.19108 -0.56107 26 1PZ -0.04990 -0.13624 0.42614 -0.22200 -0.02971 27 12 C 1S -0.14379 0.01049 -0.00307 -0.02077 0.02201 28 1PX 0.03161 -0.00540 -0.20007 0.11039 0.11422 29 1PY 0.09371 -0.09583 -0.04511 -0.19053 0.56170 30 1PZ 0.04953 -0.13630 0.42621 -0.22200 -0.03007 31 13 H 1S 0.12484 0.11901 -0.24207 0.19873 -0.17010 32 14 H 1S 0.07760 -0.02124 0.28217 -0.07452 -0.25514 33 15 H 1S -0.07772 -0.02109 0.28216 -0.07459 -0.25528 34 16 H 1S -0.12462 0.11925 -0.24212 0.19873 -0.17004 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 -0.05068 -0.00727 0.05264 0.00575 0.01051 2 1PX -0.08890 0.31267 0.11505 0.07348 0.10578 3 1PY 0.48452 -0.04543 0.01144 0.33025 0.05698 4 1PZ -0.11729 0.22754 -0.29377 -0.03760 -0.23672 5 2 C 1S -0.06372 0.02336 -0.06550 0.04692 -0.02031 6 1PX 0.14303 0.28519 -0.24988 0.04330 -0.14718 7 1PY 0.00469 0.18575 -0.02517 -0.38697 0.00526 8 1PZ -0.20151 0.27534 0.20777 0.19860 0.13747 9 3 H 1S -0.18649 0.09212 -0.20002 -0.15873 -0.18441 10 4 H 1S 0.34740 -0.08511 0.05333 0.26981 0.06236 11 5 H 1S 0.12719 0.05561 -0.27227 -0.22271 -0.16174 12 6 C 1S 0.06362 0.02280 0.06564 0.04700 0.02026 13 1PX -0.14255 0.28407 0.25250 0.04139 0.14717 14 1PY 0.00342 -0.18389 -0.02563 0.38719 0.00551 15 1PZ 0.20114 0.27705 -0.20557 0.19825 -0.13764 16 7 C 1S 0.05080 -0.00678 -0.05272 0.00572 -0.01051 17 1PX 0.08605 0.31312 -0.11259 0.07501 -0.10624 18 1PY 0.48486 0.04729 0.01136 -0.32957 0.05684 19 1PZ 0.11795 0.22506 0.29565 -0.03707 0.23676 20 8 H 1S -0.12670 0.05333 0.27296 -0.22225 0.16208 21 9 H 1S -0.34730 -0.08479 -0.05426 0.26957 -0.06278 22 10 H 1S 0.18689 0.09042 0.20090 -0.15824 0.18460 23 11 C 1S -0.02231 0.01003 0.00114 0.00353 0.00033 24 1PX 0.00065 -0.30387 0.11810 -0.16819 -0.15849 25 1PY -0.00488 0.03334 0.00228 -0.10911 0.00060 26 1PZ -0.04549 -0.18855 -0.27054 -0.04916 0.37580 27 12 C 1S 0.02240 0.01004 -0.00105 0.00361 -0.00034 28 1PX 0.00010 -0.30255 -0.12023 -0.16865 0.15862 29 1PY -0.00217 -0.03498 0.00139 0.10819 0.00134 30 1PZ 0.04545 -0.19058 0.26910 -0.04942 -0.37574 31 13 H 1S 0.02404 0.09095 0.20016 -0.03142 -0.27946 32 14 H 1S -0.03558 0.02587 -0.20534 -0.00874 0.28238 33 15 H 1S 0.03435 0.02411 0.20553 -0.00894 -0.28241 34 16 H 1S -0.02492 0.09245 -0.19941 -0.03121 0.27940 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05662 -0.04569 -0.08127 -0.01842 0.04932 2 1PX -0.46662 0.04479 0.47941 -0.02892 -0.34785 3 1PY -0.16050 0.04166 0.14599 0.00672 -0.09924 4 1PZ -0.26514 -0.03698 0.28362 -0.02072 -0.17999 5 2 C 1S 0.00062 0.00638 -0.00428 0.01677 0.05368 6 1PX -0.19925 0.34603 -0.22959 0.34301 0.30372 7 1PY -0.03541 0.02355 -0.04803 0.01014 0.00377 8 1PZ -0.24783 0.30186 -0.20972 0.29194 0.29856 9 3 H 1S 0.00458 -0.09716 0.01223 -0.07273 -0.01734 10 4 H 1S -0.04113 0.00952 0.00710 -0.00189 0.02130 11 5 H 1S 0.05358 -0.00773 -0.03353 -0.01109 -0.00100 12 6 C 1S -0.00035 0.00636 -0.00422 -0.01678 -0.05366 13 1PX 0.21380 0.33734 -0.22819 -0.34420 -0.30364 14 1PY -0.03509 -0.02012 0.04666 0.00842 0.00201 15 1PZ 0.26034 0.29131 -0.20838 -0.29310 -0.29854 16 7 C 1S -0.05842 -0.04323 -0.08132 0.01800 -0.04920 17 1PX 0.46916 0.02564 0.48018 0.03154 0.34807 18 1PY -0.15953 -0.03488 -0.14338 0.00613 -0.09717 19 1PZ 0.26360 -0.04805 0.28370 0.02234 0.17986 20 8 H 1S -0.05387 -0.00558 -0.03357 0.01087 0.00100 21 9 H 1S 0.04149 0.00792 0.00709 0.00181 -0.02126 22 10 H 1S -0.00865 -0.09692 0.01181 0.07279 0.01732 23 11 C 1S -0.02400 0.07567 0.04516 0.07028 -0.05854 24 1PX 0.22780 0.47232 0.21253 0.48748 -0.34842 25 1PY -0.01994 0.10174 0.04255 0.07174 -0.05728 26 1PZ 0.11277 0.18355 0.09030 0.19729 -0.14657 27 12 C 1S 0.02710 0.07454 0.04556 -0.06995 0.05842 28 1PX -0.20797 0.48208 0.21569 -0.48682 0.34852 29 1PY -0.02541 -0.09820 -0.04174 0.06884 -0.05535 30 1PZ -0.10513 0.18799 0.09140 -0.19676 0.14638 31 13 H 1S -0.07515 0.02503 0.04282 -0.03116 0.00192 32 14 H 1S -0.05198 0.01119 0.04870 -0.04297 -0.00080 33 15 H 1S 0.05234 0.00898 0.04838 0.04314 0.00078 34 16 H 1S 0.07618 0.02196 0.04267 0.03140 -0.00197 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 -0.03960 -0.14407 0.02907 -0.01874 0.14541 2 1PX -0.13076 -0.22049 0.00099 -0.00931 0.11059 3 1PY 0.22561 0.08854 0.00216 0.03990 -0.40376 4 1PZ 0.02715 0.31203 0.00545 -0.01829 0.07985 5 2 C 1S -0.14337 0.07230 0.00637 0.02404 -0.24213 6 1PX -0.05891 -0.29690 -0.00657 -0.00119 0.07278 7 1PY 0.56909 0.06123 -0.03696 0.01735 -0.15038 8 1PZ 0.04750 0.29524 -0.00627 0.00459 -0.06976 9 3 H 1S 0.07515 -0.20597 -0.01934 0.03865 -0.28610 10 4 H 1S -0.24694 0.04568 -0.02672 -0.02813 0.29824 11 5 H 1S -0.11069 0.31075 0.01445 -0.02080 0.16611 12 6 C 1S 0.14346 0.07200 -0.00613 0.02408 -0.24187 13 1PX 0.05539 -0.29650 0.00668 -0.00114 0.07178 14 1PY 0.56937 -0.06330 -0.03709 -0.01707 0.15103 15 1PZ -0.04724 0.29511 0.00640 0.00454 -0.06962 16 7 C 1S 0.03951 -0.14397 -0.02932 -0.01853 0.14528 17 1PX 0.12930 -0.21996 -0.00113 -0.00905 0.10814 18 1PY 0.22621 -0.09001 0.00172 -0.03995 0.40424 19 1PZ -0.02689 0.31175 -0.00561 -0.01828 0.07996 20 8 H 1S 0.11083 0.31075 -0.01455 -0.02069 0.16613 21 9 H 1S 0.24689 0.04543 0.02644 -0.02828 0.29826 22 10 H 1S -0.07522 -0.20578 0.01976 0.03850 -0.28600 23 11 C 1S -0.01086 0.00309 -0.20521 -0.02428 0.01609 24 1PX -0.00031 0.01145 -0.06927 0.17261 0.00045 25 1PY 0.02360 0.00184 0.62726 -0.02294 0.01634 26 1PZ -0.00047 -0.00453 -0.02743 -0.39932 -0.04768 27 12 C 1S 0.01089 0.00310 0.20513 -0.02557 0.01632 28 1PX 0.00017 0.01140 0.06704 0.17178 0.00049 29 1PY 0.02358 -0.00188 0.62771 0.01967 -0.01607 30 1PZ 0.00050 -0.00454 0.02464 -0.39930 -0.04760 31 13 H 1S -0.00328 -0.00743 -0.16789 -0.36529 -0.06330 32 14 H 1S -0.00911 0.00539 -0.16417 0.41307 0.02795 33 15 H 1S 0.00904 0.00535 0.16675 0.41176 0.02788 34 16 H 1S 0.00329 -0.00751 0.16544 -0.36619 -0.06327 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 0.21337 -0.16713 0.39970 0.00818 -0.18651 2 1PX 0.23202 0.01907 -0.04627 0.01083 0.05167 3 1PY -0.03788 0.11578 0.14282 0.01535 -0.36968 4 1PZ -0.34136 -0.15139 0.14484 0.01107 0.00817 5 2 C 1S -0.35226 0.34015 -0.00579 0.07362 -0.15089 6 1PX 0.24862 0.13174 0.05847 0.04246 0.07794 7 1PY -0.03045 -0.05497 -0.03323 0.00479 0.28508 8 1PZ 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0.00000 0.00000 32 14 H 1S 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00968 14 1PY 0.00000 0.00000 0.00000 0.99291 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98527 18 1PY 0.00000 0.00000 1.08810 19 1PZ 0.00000 0.00000 0.00000 1.07120 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86533 22 10 H 1S 0.00000 0.85078 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02289 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02279 29 1PY 0.00000 0.00000 0.00000 1.02281 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85615 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98511 3 1PY 1.08815 4 1PZ 1.07111 5 2 C 1S 1.10057 6 1PX 1.00943 7 1PY 0.99325 8 1PZ 1.05073 9 3 H 1S 0.85080 10 4 H 1S 0.86535 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00968 14 1PY 0.99291 15 1PZ 1.05067 16 7 C 1S 1.12397 17 1PX 0.98527 18 1PY 1.08810 19 1PZ 1.07120 20 8 H 1S 0.86250 21 9 H 1S 0.86533 22 10 H 1S 0.85078 23 11 C 1S 1.11900 24 1PX 1.02289 25 1PY 1.02271 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02279 29 1PY 1.02281 30 1PZ 1.11573 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850804 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268542 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280312 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862557 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.268350 2 C -0.153990 3 H 0.149196 4 H 0.134652 5 H 0.137510 6 C -0.153818 7 C -0.268542 8 H 0.137496 9 H 0.134668 10 H 0.149218 11 C -0.280312 12 C -0.280341 13 H 0.143851 14 H 0.137454 15 H 0.137443 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015498 2 C -0.016480 6 C -0.016322 7 C 0.015344 11 C 0.000994 12 C 0.000966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440465964202D+02 E-N=-2.461431909771D+02 KE=-2.102705638030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952672 -0.971436 3 O -0.926215 -0.941259 4 O -0.805962 -0.818323 5 O -0.751845 -0.777570 6 O -0.656491 -0.680201 7 O -0.619262 -0.613089 8 O -0.588257 -0.586492 9 O -0.530476 -0.499584 10 O -0.512345 -0.489807 11 O -0.501746 -0.505152 12 O -0.462285 -0.453818 13 O -0.461049 -0.480588 14 O -0.440221 -0.447710 15 O -0.429249 -0.457707 16 O -0.327549 -0.360858 17 O -0.325330 -0.354732 18 V 0.017320 -0.260071 19 V 0.030664 -0.254565 20 V 0.098261 -0.218327 21 V 0.184947 -0.168038 22 V 0.193657 -0.188132 23 V 0.209698 -0.151705 24 V 0.210098 -0.237064 25 V 0.216293 -0.211598 26 V 0.218228 -0.178894 27 V 0.224918 -0.243701 28 V 0.229014 -0.244549 29 V 0.234956 -0.245858 30 V 0.238252 -0.189016 31 V 0.239728 -0.207082 32 V 0.244455 -0.201746 33 V 0.244616 -0.228605 34 V 0.249277 -0.209641 Total kinetic energy from orbitals=-2.102705638030D+01 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RPM6|ZDO|C6H10|CYP15|24-Jan-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.3830281161,0.0 556274086,0.0074087697|C,-0.401115861,0.5869654866,0.8181841089|H,-1.6 139570932,0.4811484653,-0.9642246653|H,-1.6880259135,-0.977653377,0.10 67864872|H,0.0726384892,-0.0309192593,1.5805129661|C,-0.1482656403,1.9 751930618,0.8286765793|C,-0.8776833181,2.8304242425,0.0285367202|H,0.5 110423587,2.375106335,1.5985922761|H,-0.7991949963,3.9032933519,0.1440 112324|H,-1.2416397537,2.5280061771,-0.9484328291|C,-3.0705525686,1.08 77844302,0.754120819|C,-2.8233574812,2.4472126561,0.7641213511|H,-3.02 05832972,0.5106602312,1.6695772271|H,-3.67904876,0.638907254,-0.020937 1716|H,-3.2324537131,3.092481325,-0.0031376217|H,-2.5757397756,2.95674 72909,1.6875077508||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RM SD=5.303e-009|RMSF=4.655e-006|Dipole=-0.2050266,0.0375329,-0.060678|PG =C01 [X(C6H10)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 Wed Jan 24 17:57:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_1_TS_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3830281161,0.0556274086,0.0074087697 C,0,-0.401115861,0.5869654866,0.8181841089 H,0,-1.6139570932,0.4811484653,-0.9642246653 H,0,-1.6880259135,-0.977653377,0.1067864872 H,0,0.0726384892,-0.0309192593,1.5805129661 C,0,-0.1482656403,1.9751930618,0.8286765793 C,0,-0.8776833181,2.8304242425,0.0285367202 H,0,0.5110423587,2.375106335,1.5985922761 H,0,-0.7991949963,3.9032933519,0.1440112324 H,0,-1.2416397537,2.5280061771,-0.9484328291 C,0,-3.0705525686,1.0877844302,0.754120819 C,0,-2.8233574812,2.4472126561,0.7641213511 H,0,-3.0205832972,0.5106602312,1.6695772271 H,0,-3.67904876,0.638907254,-0.0209371716 H,0,-3.2324537131,3.092481325,-0.0031376217 H,0,-2.5757397756,2.9567472909,1.6875077508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1144 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.3329 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.2758 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3797 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.1151 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3326 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.7606 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.958 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.9313 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.3657 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 102.0509 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.1409 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.7122 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 118.3425 calculate D2E/DX2 analytically ! ! A9 A(1,3,14) 81.3278 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 120.7143 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.3413 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1408 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.9585 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7683 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 99.9233 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 113.3682 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 102.0802 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.8795 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0894 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 89.6195 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 98.5959 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 117.0713 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.6472 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9016 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.201 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 109.8955 calculate D2E/DX2 analytically ! ! A27 A(7,12,15) 89.6075 calculate D2E/DX2 analytically ! ! A28 A(7,12,16) 90.0547 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.631 calculate D2E/DX2 analytically ! ! A30 A(10,12,15) 73.4602 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 117.0328 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.903 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.6509 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.208 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -156.9556 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 33.4842 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.7085 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -170.2686 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) 109.9132 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -59.6469 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,14) -122.7629 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,14) 79.3399 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 52.0961 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -70.7658 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 175.0332 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) 176.9428 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 54.0809 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -60.1201 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,7) 0.0072 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,8) 169.7559 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) -169.7368 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 0.0119 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,14) -123.3375 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 170.2551 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) -33.4659 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) 59.6025 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.6903 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 156.9693 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) -109.9623 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) -52.0434 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) -174.9805 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) 70.8113 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) -176.8982 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) 60.1647 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) -54.0435 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,7) -0.0274 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) 26.1511 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,15) 101.9854 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -102.4807 calculate D2E/DX2 analytically ! ! D36 D(3,11,12,7) -26.1929 calculate D2E/DX2 analytically ! ! D37 D(3,11,12,10) -0.0144 calculate D2E/DX2 analytically ! ! D38 D(3,11,12,15) 75.8199 calculate D2E/DX2 analytically ! ! D39 D(3,11,12,16) -128.6462 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,7) 102.4571 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) 128.6356 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) -155.5301 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 0.0038 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,7) -102.0437 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) -75.8652 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -0.0309 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) 155.503 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 -1.383028 0.055627 0.007409 2 6 0 -0.401116 0.586965 0.818184 3 1 0 -1.613957 0.481148 -0.964225 4 1 0 -1.688026 -0.977653 0.106786 5 1 0 0.072638 -0.030919 1.580513 6 6 0 -0.148266 1.975193 0.828677 7 6 0 -0.877683 2.830424 0.028537 8 1 0 0.511042 2.375106 1.598592 9 1 0 -0.799195 3.903293 0.144011 10 1 0 -1.241640 2.528006 -0.948433 11 6 0 -3.070553 1.087784 0.754121 12 6 0 -2.823357 2.447213 0.764121 13 1 0 -3.020583 0.510660 1.669577 14 1 0 -3.679049 0.638907 -0.020937 15 1 0 -3.232454 3.092481 -0.003138 16 1 0 -2.575740 2.956747 1.687508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379793 0.000000 3 H 1.085573 2.158509 0.000000 4 H 1.081928 2.147151 1.811258 0.000000 5 H 2.145020 1.089665 3.095563 2.483569 0.000000 6 C 2.425665 1.411106 2.755887 3.407534 2.153728 7 C 2.820517 2.425648 2.654575 3.894128 3.391022 8 H 3.391069 2.153722 3.830239 4.278129 2.445707 9 H 3.894105 3.407493 3.688238 4.961355 4.278044 10 H 2.654483 2.755913 2.080504 3.688143 3.830273 11 C 2.114395 2.716766 2.332893 2.568356 3.437160 12 C 2.892549 3.054619 2.883615 3.667530 3.898003 13 H 2.377277 2.755413 2.986031 2.536356 3.141538 14 H 2.369120 3.384031 2.275804 2.567831 4.133820 15 H 3.555695 3.868934 3.219049 4.354691 4.815310 16 H 3.558341 3.331753 3.753039 4.332000 3.993934 6 7 8 9 10 6 C 0.000000 7 C 1.379744 0.000000 8 H 1.089673 2.144982 0.000000 9 H 2.147102 1.081916 2.483522 0.000000 10 H 2.158515 1.085537 3.095579 1.811244 0.000000 11 C 3.054965 2.893431 3.898481 3.668568 2.884068 12 C 2.717184 2.115085 3.437988 2.569424 2.332638 13 H 3.331993 3.558980 3.994193 4.332652 3.753439 14 H 3.869617 3.557083 4.816028 4.356258 3.220234 15 H 3.384149 2.369519 4.134480 2.569011 2.274985 16 H 2.755662 2.377296 3.142362 2.536620 2.985268 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 1.083342 2.146854 0.000000 14 H 1.082808 2.149068 1.818753 0.000000 15 H 2.149061 1.082782 3.083612 2.493951 0.000000 16 H 2.146875 1.083320 2.486272 3.083579 1.818785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375540 1.411047 0.509870 2 6 0 1.258196 0.708975 -0.285015 3 1 0 0.061275 1.040045 1.480469 4 1 0 0.258834 2.481159 0.401203 5 1 0 1.842826 1.228042 -1.044059 6 6 0 1.262312 -0.702125 -0.285110 7 6 0 0.383717 -1.409458 0.509524 8 1 0 1.850129 -1.217654 -1.044115 9 1 0 0.273134 -2.480176 0.400533 10 1 0 0.066861 -1.040451 1.480001 11 6 0 -1.458306 0.687151 -0.254099 12 6 0 -1.454682 -0.694600 -0.253923 13 1 0 -1.296096 1.239695 -1.171712 14 1 0 -1.987538 1.241955 0.510479 15 1 0 -1.980563 -1.251986 0.511052 16 1 0 -1.289523 -1.246568 -1.171331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992028 3.8660861 2.4555911 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.709667940899 2.666492073407 0.963514612908 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 C2 Shell 2 SP 6 bf 5 - 8 2.377645757629 1.339768714509 -0.538600599825 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 H3 Shell 3 S 6 bf 9 - 9 0.115793190859 1.965400195162 2.797681519600 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 H4 Shell 4 S 6 bf 10 - 10 0.489125121235 4.688710952655 0.758164513725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.482436053596 2.320663671149 -1.972985092517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.385424350048 -1.326823138083 -0.538780077849 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 C7 Shell 7 SP 6 bf 16 - 19 0.725119745785 -2.663490532937 0.962860612951 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 H8 Shell 8 S 6 bf 20 - 20 3.496237045932 -2.301032634196 -1.973091764242 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 H9 Shell 9 S 6 bf 21 - 21 0.516148605772 -4.686852903219 0.756898443689 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 0.126348953966 -1.966167941813 2.796797239745 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 -2.755799359014 1.298527685855 -0.480177626435 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 C12 Shell 12 SP 6 bf 27 - 30 -2.748950423983 -1.312604334819 -0.479845488009 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 H13 Shell 13 S 6 bf 31 - 31 -2.449266707968 2.342684254453 -2.214214127346 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 H14 Shell 14 S 6 bf 32 - 32 -3.755902147579 2.346954706691 0.964666004350 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 H15 Shell 15 S 6 bf 33 - 33 -3.742722318939 -2.365910395399 0.965749011606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.436845865053 -2.355672713080 -2.213494351054 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 144.0465964202 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: "H:\Transition structures\Exercise_1_TS_2.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) = 0.112860200887 A.U. after 2 cycles NFock= 1 Conv=0.34D-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=3.26D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.60D-07 Max=2.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.50D-08 Max=7.02D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 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 0.03066 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 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34941 -0.08885 0.47064 0.36866 -0.04135 2 1PX 0.04174 -0.11793 0.05611 -0.05871 -0.16485 3 1PY -0.09832 0.03948 0.01128 0.08477 0.02268 4 1PZ -0.05786 0.03540 -0.05759 0.12105 0.05061 5 2 C 1S 0.42079 -0.30375 0.28808 -0.26965 -0.18317 6 1PX -0.08899 -0.01613 -0.08368 -0.15048 -0.01565 7 1PY -0.06877 0.06958 0.20435 0.20348 -0.12115 8 1PZ 0.05900 -0.01156 0.06472 0.17739 -0.00877 9 3 H 1S 0.16155 -0.00760 0.17523 0.23628 0.03387 10 4 H 1S 0.12148 -0.01607 0.22682 0.21651 0.00740 11 5 H 1S 0.13873 -0.12350 0.13530 -0.18307 -0.11906 12 6 C 1S 0.42076 -0.30429 -0.28760 -0.26959 0.18321 13 1PX -0.08937 -0.01556 0.08255 -0.14932 0.01641 14 1PY 0.06826 -0.06929 0.20496 -0.20442 -0.12113 15 1PZ 0.05899 -0.01168 -0.06467 0.17736 0.00864 16 7 C 1S 0.34931 -0.08977 -0.47052 0.36869 0.04131 17 1PX 0.04120 -0.11774 -0.05596 -0.05824 0.16471 18 1PY 0.09859 -0.04015 0.01097 -0.08512 0.02347 19 1PZ -0.05782 0.03554 0.05753 0.12100 -0.05075 20 8 H 1S 0.13871 -0.12375 -0.13508 -0.18304 0.11916 21 9 H 1S 0.12142 -0.01652 -0.22679 0.21652 -0.00730 22 10 H 1S 0.16152 -0.00790 -0.17526 0.23629 -0.03407 23 11 C 1S 0.27706 0.50629 0.11885 -0.12796 0.40901 24 1PX 0.04610 -0.04445 0.03267 0.05717 -0.03772 25 1PY -0.06272 -0.14406 0.08540 0.08333 0.27834 26 1PZ 0.01257 -0.00508 0.01095 0.06220 -0.00326 27 12 C 1S 0.27701 0.50607 -0.11985 -0.12805 -0.40900 28 1PX 0.04575 -0.04524 -0.03297 0.05759 0.03617 29 1PY 0.06299 0.14398 0.08492 -0.08295 0.27853 30 1PZ 0.01254 -0.00512 -0.01090 0.06218 0.00313 31 13 H 1S 0.11893 0.19671 0.08186 -0.05940 0.27196 32 14 H 1S 0.11321 0.21076 0.07911 -0.01902 0.28971 33 15 H 1S 0.11319 0.21061 -0.07953 -0.01907 -0.28971 34 16 H 1S 0.11891 0.19656 -0.08228 -0.05943 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23978 0.06018 -0.00928 -0.00422 0.02887 2 1PX 0.15021 0.01449 -0.08336 -0.24102 -0.00971 3 1PY -0.11862 0.34633 0.09846 0.04755 0.04782 4 1PZ -0.25313 -0.15524 0.15877 0.30682 0.14817 5 2 C 1S 0.28061 0.00132 0.02511 -0.01994 -0.01961 6 1PX 0.06995 0.12936 0.20779 0.18733 0.13980 7 1PY 0.16693 0.29760 -0.03735 -0.28556 0.05569 8 1PZ -0.11746 -0.23158 -0.13234 -0.16014 -0.07041 9 3 H 1S -0.24399 -0.14799 0.10456 0.23681 0.10576 10 4 H 1S -0.18734 0.26320 0.05769 0.03535 0.03305 11 5 H 1S 0.25966 0.24386 0.13837 0.04719 0.10198 12 6 C 1S -0.28060 0.00143 0.02499 -0.01985 -0.01994 13 1PX -0.07098 0.13113 0.20751 0.18566 0.14075 14 1PY 0.16634 -0.29687 0.03865 0.28664 -0.05488 15 1PZ 0.11734 -0.23170 -0.13223 -0.16009 -0.07126 16 7 C 1S 0.23983 0.06003 -0.00916 -0.00423 0.02867 17 1PX -0.14960 0.01652 -0.08283 -0.24084 -0.00979 18 1PY -0.11972 -0.34612 -0.09899 -0.04879 -0.05025 19 1PZ 0.25291 -0.15547 0.15887 0.30680 0.14754 20 8 H 1S -0.25957 0.24398 0.13823 0.04726 0.10249 21 9 H 1S 0.18750 0.26307 0.05774 0.03518 0.03473 22 10 H 1S 0.24387 -0.14812 0.10471 0.23689 0.10481 23 11 C 1S 0.14379 0.01020 -0.00302 -0.02072 0.02214 24 1PX -0.03206 -0.00582 -0.20038 0.10934 0.11723 25 1PY 0.09361 0.09559 0.04420 0.19108 -0.56107 26 1PZ -0.04990 -0.13624 0.42614 -0.22200 -0.02971 27 12 C 1S -0.14379 0.01049 -0.00307 -0.02077 0.02201 28 1PX 0.03161 -0.00540 -0.20007 0.11039 0.11422 29 1PY 0.09371 -0.09583 -0.04511 -0.19053 0.56170 30 1PZ 0.04953 -0.13630 0.42621 -0.22200 -0.03007 31 13 H 1S 0.12484 0.11901 -0.24207 0.19873 -0.17010 32 14 H 1S 0.07760 -0.02124 0.28217 -0.07452 -0.25514 33 15 H 1S -0.07772 -0.02109 0.28216 -0.07459 -0.25528 34 16 H 1S -0.12462 0.11925 -0.24212 0.19873 -0.17004 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 -0.05068 -0.00727 0.05264 0.00575 0.01051 2 1PX -0.08890 0.31267 0.11506 0.07348 0.10578 3 1PY 0.48452 -0.04543 0.01144 0.33025 0.05698 4 1PZ -0.11729 0.22754 -0.29377 -0.03760 -0.23672 5 2 C 1S -0.06372 0.02336 -0.06550 0.04692 -0.02031 6 1PX 0.14303 0.28519 -0.24988 0.04330 -0.14718 7 1PY 0.00469 0.18575 -0.02517 -0.38697 0.00526 8 1PZ -0.20151 0.27534 0.20777 0.19860 0.13747 9 3 H 1S -0.18649 0.09212 -0.20002 -0.15873 -0.18441 10 4 H 1S 0.34740 -0.08511 0.05333 0.26981 0.06236 11 5 H 1S 0.12719 0.05561 -0.27227 -0.22271 -0.16174 12 6 C 1S 0.06362 0.02280 0.06564 0.04700 0.02026 13 1PX -0.14255 0.28407 0.25250 0.04139 0.14717 14 1PY 0.00342 -0.18389 -0.02563 0.38719 0.00551 15 1PZ 0.20114 0.27705 -0.20557 0.19825 -0.13764 16 7 C 1S 0.05080 -0.00678 -0.05272 0.00572 -0.01051 17 1PX 0.08605 0.31312 -0.11259 0.07501 -0.10624 18 1PY 0.48486 0.04729 0.01136 -0.32957 0.05684 19 1PZ 0.11795 0.22506 0.29565 -0.03707 0.23676 20 8 H 1S -0.12670 0.05333 0.27296 -0.22225 0.16208 21 9 H 1S -0.34730 -0.08479 -0.05426 0.26957 -0.06278 22 10 H 1S 0.18689 0.09042 0.20090 -0.15824 0.18460 23 11 C 1S -0.02231 0.01003 0.00114 0.00353 0.00033 24 1PX 0.00065 -0.30387 0.11810 -0.16819 -0.15849 25 1PY -0.00488 0.03334 0.00228 -0.10911 0.00060 26 1PZ -0.04549 -0.18855 -0.27054 -0.04916 0.37580 27 12 C 1S 0.02240 0.01004 -0.00105 0.00361 -0.00034 28 1PX 0.00010 -0.30255 -0.12023 -0.16865 0.15862 29 1PY -0.00217 -0.03498 0.00139 0.10819 0.00134 30 1PZ 0.04545 -0.19058 0.26910 -0.04942 -0.37574 31 13 H 1S 0.02404 0.09095 0.20016 -0.03142 -0.27946 32 14 H 1S -0.03558 0.02587 -0.20534 -0.00874 0.28238 33 15 H 1S 0.03435 0.02411 0.20553 -0.00894 -0.28241 34 16 H 1S -0.02492 0.09245 -0.19941 -0.03121 0.27940 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05662 -0.04569 -0.08127 -0.01842 0.04932 2 1PX -0.46662 0.04479 0.47941 -0.02892 -0.34785 3 1PY -0.16050 0.04166 0.14599 0.00672 -0.09924 4 1PZ -0.26514 -0.03698 0.28362 -0.02072 -0.17999 5 2 C 1S 0.00062 0.00638 -0.00428 0.01677 0.05368 6 1PX -0.19925 0.34603 -0.22959 0.34301 0.30372 7 1PY -0.03541 0.02355 -0.04803 0.01014 0.00377 8 1PZ -0.24783 0.30186 -0.20972 0.29194 0.29856 9 3 H 1S 0.00458 -0.09716 0.01223 -0.07273 -0.01734 10 4 H 1S -0.04113 0.00952 0.00710 -0.00189 0.02130 11 5 H 1S 0.05358 -0.00773 -0.03353 -0.01109 -0.00100 12 6 C 1S -0.00035 0.00636 -0.00422 -0.01678 -0.05366 13 1PX 0.21380 0.33734 -0.22819 -0.34420 -0.30364 14 1PY -0.03509 -0.02012 0.04666 0.00842 0.00201 15 1PZ 0.26034 0.29131 -0.20838 -0.29310 -0.29854 16 7 C 1S -0.05842 -0.04323 -0.08132 0.01800 -0.04920 17 1PX 0.46916 0.02564 0.48018 0.03154 0.34807 18 1PY -0.15953 -0.03488 -0.14338 0.00613 -0.09717 19 1PZ 0.26360 -0.04805 0.28370 0.02234 0.17986 20 8 H 1S -0.05387 -0.00558 -0.03357 0.01087 0.00100 21 9 H 1S 0.04149 0.00792 0.00709 0.00181 -0.02126 22 10 H 1S -0.00865 -0.09692 0.01181 0.07279 0.01732 23 11 C 1S -0.02400 0.07567 0.04516 0.07028 -0.05854 24 1PX 0.22780 0.47232 0.21253 0.48748 -0.34842 25 1PY -0.01994 0.10174 0.04255 0.07174 -0.05728 26 1PZ 0.11277 0.18355 0.09030 0.19729 -0.14657 27 12 C 1S 0.02710 0.07454 0.04556 -0.06995 0.05842 28 1PX -0.20797 0.48208 0.21569 -0.48682 0.34852 29 1PY -0.02541 -0.09820 -0.04174 0.06884 -0.05535 30 1PZ -0.10513 0.18799 0.09140 -0.19676 0.14638 31 13 H 1S -0.07515 0.02503 0.04282 -0.03116 0.00192 32 14 H 1S -0.05198 0.01119 0.04870 -0.04297 -0.00080 33 15 H 1S 0.05234 0.00898 0.04838 0.04314 0.00078 34 16 H 1S 0.07618 0.02196 0.04267 0.03140 -0.00197 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 -0.03960 -0.14407 0.02907 -0.01874 0.14541 2 1PX -0.13076 -0.22049 0.00099 -0.00931 0.11059 3 1PY 0.22561 0.08854 0.00216 0.03990 -0.40376 4 1PZ 0.02715 0.31203 0.00545 -0.01829 0.07985 5 2 C 1S -0.14337 0.07230 0.00637 0.02404 -0.24213 6 1PX -0.05891 -0.29690 -0.00657 -0.00119 0.07278 7 1PY 0.56909 0.06123 -0.03696 0.01735 -0.15038 8 1PZ 0.04750 0.29524 -0.00627 0.00459 -0.06976 9 3 H 1S 0.07515 -0.20597 -0.01934 0.03865 -0.28610 10 4 H 1S -0.24694 0.04568 -0.02672 -0.02813 0.29824 11 5 H 1S -0.11069 0.31075 0.01445 -0.02080 0.16611 12 6 C 1S 0.14346 0.07200 -0.00613 0.02408 -0.24187 13 1PX 0.05539 -0.29650 0.00668 -0.00114 0.07178 14 1PY 0.56937 -0.06330 -0.03709 -0.01707 0.15103 15 1PZ -0.04724 0.29511 0.00640 0.00454 -0.06962 16 7 C 1S 0.03951 -0.14397 -0.02932 -0.01853 0.14528 17 1PX 0.12930 -0.21996 -0.00113 -0.00905 0.10814 18 1PY 0.22621 -0.09001 0.00172 -0.03995 0.40424 19 1PZ -0.02689 0.31175 -0.00561 -0.01828 0.07996 20 8 H 1S 0.11083 0.31075 -0.01455 -0.02069 0.16613 21 9 H 1S 0.24689 0.04543 0.02644 -0.02828 0.29826 22 10 H 1S -0.07522 -0.20578 0.01976 0.03850 -0.28600 23 11 C 1S -0.01086 0.00309 -0.20521 -0.02428 0.01609 24 1PX -0.00031 0.01145 -0.06927 0.17261 0.00045 25 1PY 0.02360 0.00184 0.62726 -0.02294 0.01634 26 1PZ -0.00047 -0.00453 -0.02743 -0.39932 -0.04768 27 12 C 1S 0.01089 0.00310 0.20513 -0.02557 0.01632 28 1PX 0.00017 0.01140 0.06704 0.17178 0.00049 29 1PY 0.02358 -0.00188 0.62771 0.01967 -0.01607 30 1PZ 0.00050 -0.00454 0.02464 -0.39930 -0.04760 31 13 H 1S -0.00328 -0.00743 -0.16789 -0.36529 -0.06330 32 14 H 1S -0.00911 0.00539 -0.16417 0.41307 0.02795 33 15 H 1S 0.00904 0.00535 0.16675 0.41176 0.02788 34 16 H 1S 0.00329 -0.00751 0.16544 -0.36619 -0.06327 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 0.21337 -0.16713 0.39970 0.00818 -0.18651 2 1PX 0.23202 0.01907 -0.04627 0.01083 0.05167 3 1PY -0.03788 0.11578 0.14282 0.01535 -0.36968 4 1PZ -0.34136 -0.15139 0.14484 0.01107 0.00817 5 2 C 1S -0.35226 0.34015 -0.00579 0.07362 -0.15089 6 1PX 0.24862 0.13174 0.05847 0.04246 0.07794 7 1PY -0.03045 -0.05497 -0.03323 0.00479 0.28508 8 1PZ -0.17381 -0.15558 -0.08068 -0.07030 -0.10186 9 3 H 1S 0.20140 0.31444 -0.32112 0.00321 0.02425 10 4 H 1S -0.14865 -0.00113 -0.38468 0.00000 0.43426 11 5 H 1S 0.04839 -0.39962 -0.05216 -0.11403 -0.11097 12 6 C 1S 0.35226 -0.34036 -0.00676 -0.07388 0.15189 13 1PX -0.24867 -0.13156 0.05815 -0.04263 -0.07933 14 1PY -0.03190 -0.05565 0.03313 0.00472 0.28384 15 1PZ 0.17402 0.15574 -0.08038 0.07044 0.10139 16 7 C 1S -0.21335 0.16653 0.39964 -0.00844 0.18672 17 1PX -0.23200 -0.01964 -0.04544 -0.01069 -0.05004 18 1PY -0.03960 0.11589 -0.14246 0.01536 -0.36983 19 1PZ 0.34142 0.15100 0.14480 -0.01129 -0.00741 20 8 H 1S -0.04810 0.39997 -0.05140 0.11442 0.10959 21 9 H 1S 0.14838 0.00174 -0.38412 0.00025 -0.43424 22 10 H 1S -0.20145 -0.31383 -0.32134 -0.00289 -0.02512 23 11 C 1S 0.00716 -0.08900 0.09925 0.47091 -0.02670 24 1PX -0.01918 0.03845 -0.02275 -0.13196 -0.00509 25 1PY -0.00767 0.02385 0.06785 -0.03132 0.04033 26 1PZ -0.00277 -0.01448 -0.01960 0.06224 0.02911 27 12 C 1S -0.00708 0.08893 0.09917 -0.47065 0.02692 28 1PX 0.01920 -0.03854 -0.02226 0.13203 0.00485 29 1PY -0.00762 0.02369 -0.06799 -0.03083 0.04020 30 1PZ 0.00276 0.01455 -0.01953 -0.06242 -0.02915 31 13 H 1S -0.00445 0.03601 -0.10353 -0.25320 0.01876 32 14 H 1S -0.00314 0.07167 -0.07829 -0.40781 -0.02331 33 15 H 1S 0.00308 -0.07163 -0.07818 0.40766 0.02313 34 16 H 1S 0.00436 -0.03591 -0.10350 0.25283 -0.01897 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09211 -0.00076 0.10206 0.31145 2 1PX 0.12622 -0.00490 -0.04616 -0.02311 3 1PY 0.14302 0.02429 -0.01157 -0.08967 4 1PZ -0.22860 -0.01020 0.05712 0.17348 5 2 C 1S -0.29848 0.01270 0.01767 0.06275 6 1PX -0.06733 -0.01008 0.03880 0.19775 7 1PY -0.24319 -0.02367 0.01524 0.05266 8 1PZ 0.12815 0.01388 -0.02905 -0.26122 9 3 H 1S 0.17193 0.01543 -0.12879 -0.38411 10 4 H 1S -0.19848 -0.02460 -0.06169 -0.10408 11 5 H 1S 0.39636 0.01073 -0.05180 -0.28369 12 6 C 1S -0.29791 -0.01256 0.01754 -0.06274 13 1PX -0.06883 0.01056 0.03827 -0.19822 14 1PY 0.24370 -0.02374 -0.01473 0.05146 15 1PZ 0.12825 -0.01414 -0.02827 0.26132 16 7 C 1S 0.09272 0.00162 0.10136 -0.31191 17 1PX 0.12706 0.00437 -0.04627 0.02384 18 1PY -0.14344 0.02446 0.01101 -0.08959 19 1PZ -0.22882 0.01067 0.05677 -0.17373 20 8 H 1S 0.39640 -0.01118 -0.05092 0.28378 21 9 H 1S -0.19991 0.02412 -0.06158 0.10431 22 10 H 1S 0.17207 -0.01654 -0.12797 0.38467 23 11 C 1S -0.04526 -0.10918 -0.35860 -0.06444 24 1PX 0.00389 -0.16378 0.05367 -0.01039 25 1PY -0.03318 0.00371 -0.27274 -0.01596 26 1PZ 0.00751 0.45124 0.04560 -0.00113 27 12 C 1S -0.04495 0.10601 -0.35980 0.06511 28 1PX 0.00366 0.16425 0.05086 0.01037 29 1PY 0.03329 0.00686 0.27311 -0.01642 30 1PZ 0.00742 -0.45107 0.04939 0.00105 31 13 H 1S 0.04576 0.42786 0.37227 0.05638 32 14 H 1S 0.04094 -0.26949 0.33243 0.05559 33 15 H 1S 0.04078 0.27264 0.33038 -0.05624 34 16 H 1S 0.04555 -0.42477 0.37619 -0.05706 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03127 0.98511 3 1PY 0.03039 0.00263 1.08815 4 1PZ 0.03545 -0.02427 -0.04800 1.07111 5 2 C 1S 0.29852 0.33475 -0.25510 -0.27040 1.10057 6 1PX -0.36482 0.19449 0.34482 0.51711 0.05270 7 1PY 0.23774 0.30733 -0.06459 -0.17928 0.02915 8 1PZ 0.25174 0.62802 -0.12593 0.07674 -0.03460 9 3 H 1S 0.55216 -0.24578 -0.30729 0.70774 0.00167 10 4 H 1S 0.55286 -0.07507 0.80654 -0.10549 -0.01343 11 5 H 1S -0.01270 -0.01421 0.00698 0.02011 0.56721 12 6 C 1S -0.00276 -0.00245 0.01310 -0.00890 0.28490 13 1PX -0.00706 0.00224 0.01871 -0.01475 0.01516 14 1PY -0.00750 -0.02569 0.01550 0.00065 0.48761 15 1PZ -0.01580 -0.02078 0.00107 -0.01486 0.03093 16 7 C 1S -0.03375 0.04128 0.02957 0.01849 -0.00276 17 1PX 0.04149 -0.22930 -0.07296 -0.12804 -0.00237 18 1PY -0.02935 0.07152 0.02695 0.04422 -0.01312 19 1PZ 0.01852 -0.12787 -0.04495 -0.11509 -0.00891 20 8 H 1S 0.03982 0.05918 -0.02651 -0.02002 -0.01954 21 9 H 1S 0.01342 -0.01319 -0.00999 -0.00218 0.04892 22 10 H 1S 0.00452 -0.00081 -0.01641 0.00242 -0.01653 23 11 C 1S 0.01377 -0.10895 -0.04858 -0.06673 -0.00181 24 1PX 0.13454 -0.39915 -0.15011 -0.22185 -0.00221 25 1PY 0.01982 -0.08686 -0.01798 -0.05053 -0.00068 26 1PZ 0.04810 -0.17374 -0.05848 -0.09428 0.00572 27 12 C 1S -0.00427 -0.00870 0.00406 -0.01254 -0.00625 28 1PX -0.03245 0.00853 0.00733 -0.01822 -0.01330 29 1PY 0.00083 0.02249 0.01027 0.01450 0.00009 30 1PZ -0.01399 0.00303 0.00281 -0.00978 -0.00548 31 13 H 1S 0.00666 -0.01386 -0.00275 -0.01078 0.00072 32 14 H 1S -0.00043 -0.02491 -0.00047 -0.01253 0.00802 33 15 H 1S 0.00896 -0.03432 -0.01426 -0.02078 0.00203 34 16 H 1S 0.00883 -0.03338 -0.01351 -0.01841 0.00161 6 7 8 9 10 6 1PX 1.00943 7 1PY 0.02698 0.99325 8 1PZ -0.00513 -0.02305 1.05073 9 3 H 1S 0.02995 -0.00598 0.00069 0.85080 10 4 H 1S 0.01606 -0.00247 -0.00265 -0.00635 0.86535 11 5 H 1S 0.42438 0.38135 -0.56410 0.07758 -0.01991 12 6 C 1S 0.01800 -0.48752 0.03084 -0.01653 0.04892 13 1PX 0.36976 -0.01063 0.24236 -0.03876 0.00287 14 1PY 0.01654 -0.64803 0.01716 -0.01719 0.06706 15 1PZ 0.24251 -0.01588 0.31150 -0.03440 0.00970 16 7 C 1S -0.00711 0.00746 -0.01580 0.00452 0.01343 17 1PX 0.00218 0.02561 -0.02080 -0.00091 -0.01326 18 1PY -0.01881 0.01555 -0.00120 0.01641 0.00992 19 1PZ -0.01478 -0.00073 -0.01491 0.00242 -0.00218 20 8 H 1S -0.00771 0.01993 -0.01000 0.00759 -0.01274 21 9 H 1S 0.00330 -0.06704 0.00972 0.00059 0.00219 22 10 H 1S -0.03888 0.01697 -0.03440 0.04883 0.00060 23 11 C 1S 0.02101 0.00435 0.02367 0.00530 -0.00498 24 1PX -0.00776 0.00044 -0.01329 0.02221 -0.00254 25 1PY 0.02385 0.00606 0.02092 -0.00130 0.00106 26 1PZ 0.00272 0.00785 0.00325 0.01233 -0.00024 27 12 C 1S 0.03932 0.00590 0.02949 -0.00851 0.00903 28 1PX 0.21631 0.02386 0.17271 -0.05387 -0.00551 29 1PY -0.02871 -0.00580 -0.02415 0.00719 0.01366 30 1PZ 0.08629 0.01134 0.06744 -0.01924 -0.00216 31 13 H 1S 0.02822 0.00437 0.02078 0.00107 0.00618 32 14 H 1S 0.03161 0.00805 0.03356 0.00606 0.00681 33 15 H 1S -0.00864 -0.00214 -0.00719 0.00585 -0.00197 34 16 H 1S -0.00248 0.00098 -0.00104 0.00253 -0.00233 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00761 0.05286 1.00968 14 1PY -0.01997 -0.02883 -0.02688 0.99291 15 1PZ -0.01001 -0.03461 -0.00534 0.02302 1.05067 16 7 C 1S 0.03982 0.29855 -0.36340 -0.23993 0.25173 17 1PX 0.05904 0.33328 0.19823 -0.30589 0.62730 18 1PY 0.02685 0.25712 -0.34343 -0.06844 0.12950 19 1PZ -0.01999 -0.27031 0.51610 0.18223 0.07706 20 8 H 1S -0.01510 0.56720 0.42670 -0.37878 -0.56410 21 9 H 1S -0.01274 -0.01343 0.01602 0.00256 -0.00267 22 10 H 1S 0.00759 0.00167 0.02991 0.00616 0.00069 23 11 C 1S 0.00421 -0.00625 0.03934 -0.00568 0.02948 24 1PX 0.02530 -0.01330 0.21600 -0.02256 0.17240 25 1PY 0.00149 -0.00016 0.02993 -0.00576 0.02510 26 1PZ 0.00861 -0.00548 0.08627 -0.01084 0.06739 27 12 C 1S 0.00346 -0.00181 0.02102 -0.00423 0.02367 28 1PX 0.00330 -0.00221 -0.00760 -0.00053 -0.01314 29 1PY -0.00006 0.00068 -0.02392 0.00592 -0.02099 30 1PZ 0.00160 0.00571 0.00272 -0.00783 0.00322 31 13 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00104 32 14 H 1S 0.00015 0.00204 -0.00866 0.00209 -0.00719 33 15 H 1S 0.00247 0.00801 0.03159 -0.00785 0.03349 34 16 H 1S 0.00308 0.00072 0.02825 -0.00421 0.02080 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03111 0.98527 18 1PY -0.03059 -0.00323 1.08810 19 1PZ 0.03543 -0.02449 0.04786 1.07120 20 8 H 1S -0.01270 -0.01417 -0.00706 0.02011 0.86250 21 9 H 1S 0.55288 -0.07048 -0.80691 -0.10574 -0.01991 22 10 H 1S 0.55217 -0.24782 0.30573 0.70768 0.07759 23 11 C 1S -0.00427 -0.00867 -0.00411 -0.01255 0.00346 24 1PX -0.03244 0.00879 -0.00742 -0.01813 0.00329 25 1PY -0.00101 -0.02250 0.01009 -0.01461 0.00007 26 1PZ -0.01398 0.00305 -0.00282 -0.00980 0.00160 27 12 C 1S 0.01369 -0.10904 0.04792 -0.06666 0.00421 28 1PX 0.13451 -0.40039 0.14802 -0.22211 0.02531 29 1PY -0.01905 0.08472 -0.01670 0.04930 -0.00135 30 1PZ 0.04799 -0.17387 0.05745 -0.09426 0.00860 31 13 H 1S 0.00881 -0.03343 0.01331 -0.01842 0.00308 32 14 H 1S 0.00897 -0.03446 0.01409 -0.02081 0.00247 33 15 H 1S -0.00045 -0.02487 0.00032 -0.01253 0.00014 34 16 H 1S 0.00668 -0.01392 0.00268 -0.01082 0.00669 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S -0.00634 0.85078 23 11 C 1S 0.00903 -0.00851 1.11900 24 1PX -0.00536 -0.05381 -0.01126 1.02289 25 1PY -0.01367 -0.00749 0.05834 -0.00965 1.02271 26 1PZ -0.00212 -0.01925 -0.00608 -0.03901 -0.00824 27 12 C 1S -0.00498 0.00532 0.30558 0.07522 -0.49413 28 1PX -0.00259 0.02228 0.07273 0.66165 0.05527 29 1PY -0.00106 0.00140 0.49451 -0.04830 -0.64641 30 1PZ -0.00025 0.01239 0.03023 0.22464 0.02080 31 13 H 1S -0.00233 0.00253 0.55443 0.14331 0.39679 32 14 H 1S -0.00198 0.00585 0.55472 -0.38504 0.39765 33 15 H 1S 0.00681 0.00612 -0.00971 -0.01902 0.01496 34 16 H 1S 0.00620 0.00102 -0.00745 -0.01687 0.01198 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.03033 1.11901 28 1PX 0.22482 -0.01097 1.02279 29 1PY -0.01939 -0.05841 0.00965 1.02281 30 1PZ 0.19353 -0.00606 -0.03902 0.00806 1.11573 31 13 H 1S -0.69520 -0.00744 -0.01682 -0.01206 0.00265 32 14 H 1S 0.59503 -0.00971 -0.01901 -0.01505 -0.01897 33 15 H 1S -0.01896 0.55474 -0.38268 -0.39954 0.59529 34 16 H 1S 0.00264 0.55446 0.14540 -0.39624 -0.69504 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01059 0.86255 33 15 H 1S 0.07692 -0.02605 0.86256 34 16 H 1S -0.02617 0.07691 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98511 3 1PY 0.00000 0.00000 1.08815 4 1PZ 0.00000 0.00000 0.00000 1.07111 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.00943 7 1PY 0.00000 0.99325 8 1PZ 0.00000 0.00000 1.05073 9 3 H 1S 0.00000 0.00000 0.00000 0.85080 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00968 14 1PY 0.00000 0.00000 0.00000 0.99291 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98527 18 1PY 0.00000 0.00000 1.08810 19 1PZ 0.00000 0.00000 0.00000 1.07120 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86533 22 10 H 1S 0.00000 0.85078 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02289 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02279 29 1PY 0.00000 0.00000 0.00000 1.02281 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85615 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98511 3 1PY 1.08815 4 1PZ 1.07111 5 2 C 1S 1.10057 6 1PX 1.00943 7 1PY 0.99325 8 1PZ 1.05073 9 3 H 1S 0.85080 10 4 H 1S 0.86535 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00968 14 1PY 0.99291 15 1PZ 1.05067 16 7 C 1S 1.12397 17 1PX 0.98527 18 1PY 1.08810 19 1PZ 1.07120 20 8 H 1S 0.86250 21 9 H 1S 0.86533 22 10 H 1S 0.85078 23 11 C 1S 1.11900 24 1PX 1.02289 25 1PY 1.02271 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02279 29 1PY 1.02281 30 1PZ 1.11573 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850804 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268542 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280312 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862557 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.268350 2 C -0.153990 3 H 0.149196 4 H 0.134652 5 H 0.137510 6 C -0.153818 7 C -0.268542 8 H 0.137496 9 H 0.134668 10 H 0.149218 11 C -0.280312 12 C -0.280341 13 H 0.143851 14 H 0.137454 15 H 0.137443 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015498 2 C -0.016480 6 C -0.016322 7 C 0.015344 11 C 0.000994 12 C 0.000966 APT charges: 1 1 C -0.219537 2 C -0.194653 3 H 0.122208 4 H 0.154926 5 H 0.154301 6 C -0.194075 7 C -0.219970 8 H 0.154251 9 H 0.154931 10 H 0.122246 11 C -0.303763 12 C -0.303745 13 H 0.135699 14 H 0.150722 15 H 0.150676 16 H 0.135707 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057597 2 C -0.040352 6 C -0.039823 7 C 0.057207 11 C -0.017342 12 C -0.017363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440465964202D+02 E-N=-2.461431909761D+02 KE=-2.102705638050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075203 2 O -0.952672 -0.971436 3 O -0.926215 -0.941259 4 O -0.805962 -0.818323 5 O -0.751845 -0.777570 6 O -0.656491 -0.680201 7 O -0.619262 -0.613089 8 O -0.588257 -0.586492 9 O -0.530476 -0.499584 10 O -0.512345 -0.489807 11 O -0.501746 -0.505152 12 O -0.462285 -0.453818 13 O -0.461049 -0.480588 14 O -0.440221 -0.447710 15 O -0.429249 -0.457707 16 O -0.327549 -0.360858 17 O -0.325330 -0.354732 18 V 0.017320 -0.260071 19 V 0.030664 -0.254565 20 V 0.098261 -0.218327 21 V 0.184947 -0.168038 22 V 0.193657 -0.188132 23 V 0.209698 -0.151705 24 V 0.210098 -0.237064 25 V 0.216293 -0.211598 26 V 0.218228 -0.178894 27 V 0.224918 -0.243701 28 V 0.229014 -0.244549 29 V 0.234956 -0.245858 30 V 0.238252 -0.189016 31 V 0.239728 -0.207082 32 V 0.244455 -0.201746 33 V 0.244616 -0.228605 34 V 0.249277 -0.209641 Total kinetic energy from orbitals=-2.102705638050D+01 Exact polarizability: 62.763 -0.016 67.156 -6.715 -0.021 33.557 Approx polarizability: 52.480 -0.020 60.150 -7.643 -0.024 24.970 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 --- -948.7136 -2.3925 -1.0369 -0.1569 -0.0061 2.5429 Low frequencies --- 4.3334 145.0580 200.5149 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132879 4.9023990 3.6314953 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 -- -948.7136 145.0580 200.5149 Red. masses -- 6.8310 2.0455 4.7261 Frc consts -- 3.6225 0.0254 0.1120 IR Inten -- 15.7293 0.5779 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.11 2 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 3 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 4 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 8 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 12 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 13 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3124 355.0665 406.8679 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4117 0.6351 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 0.22 -0.01 -0.05 -0.01 -0.06 2 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 3 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 4 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 8 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 9 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 13 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 14 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 15 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4424 592.4203 661.9959 Red. masses -- 3.6312 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5573 3.2324 5.9945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 3 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 4 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 8 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 13 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 14 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 15 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9427 796.7838 863.1595 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7737 0.0024 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 3 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 4 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 7 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 9 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.01 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 12 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 13 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9596 924.2110 927.0258 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9031 26.7744 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 3 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 4 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 5 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 9 1 0.32 -0.02 -0.06 0.45 -0.02 0.03 -0.01 0.00 0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 13 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6938 973.5356 1035.6101 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4564 2.0761 0.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 2 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 3 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 4 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 5 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 0.03 -0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 7 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.20 0.07 -0.27 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 16 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8450 1092.2677 1092.6926 Red. masses -- 1.4826 1.2189 1.3249 Frc consts -- 0.9591 0.8568 0.9320 IR Inten -- 10.1486 105.8539 7.6077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.04 0.01 0.04 0.07 0.04 0.05 2 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 3 1 0.15 -0.31 -0.10 -0.25 -0.02 -0.08 -0.39 -0.15 -0.17 4 1 -0.39 0.05 0.28 -0.18 -0.03 -0.13 -0.37 -0.04 -0.13 5 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.06 -0.03 6 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 7 6 0.01 0.10 0.04 0.07 -0.02 0.05 -0.05 0.03 -0.02 8 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 9 1 0.39 0.05 -0.28 -0.32 0.04 -0.17 0.25 -0.02 0.06 10 1 -0.15 -0.31 0.10 -0.39 0.08 -0.14 0.24 -0.12 0.12 11 6 -0.03 0.00 -0.01 0.03 0.01 0.02 0.09 0.01 0.02 12 6 0.03 0.00 0.01 0.06 -0.01 0.03 -0.07 0.01 -0.01 13 1 0.20 0.04 0.05 -0.28 -0.08 -0.09 -0.42 -0.03 -0.09 14 1 0.13 0.02 0.08 -0.24 -0.05 -0.13 -0.33 -0.11 -0.17 15 1 -0.13 0.01 -0.08 -0.36 0.09 -0.18 0.18 -0.07 0.09 16 1 -0.20 0.04 -0.05 -0.43 0.08 -0.12 0.25 0.01 0.04 22 23 24 A A A Frequencies -- 1132.4190 1176.4464 1247.8498 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3242 3.2343 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 3 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 4 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 5 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 8 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 14 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0792 1306.1351 1324.1634 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1901 0.3239 23.8847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 4 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 5 1 0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 -0.16 -0.02 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 10 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 13 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2337 1388.7076 1443.9855 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4654 4.7921 IR Inten -- 9.6724 15.5381 1.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 3 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 4 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.22 -0.04 7 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 8 1 0.05 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 9 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 13 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 14 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9041 1609.7215 2704.6751 Red. masses -- 8.9511 7.0485 1.0872 Frc consts -- 13.6008 10.7609 4.6858 IR Inten -- 1.6008 0.1673 0.7411 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 2 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 3 1 0.12 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 4 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 5 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 6 6 -0.14 -0.35 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 7 6 0.12 0.14 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 8 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 9 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 10 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.13 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 14 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7126 2711.7501 2735.8006 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4393 10.0210 86.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 0.01 0.01 -0.03 4 1 0.05 -0.36 0.01 0.05 -0.36 0.01 -0.01 0.06 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.13 -0.02 -0.02 0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 10 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.06 13 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 14 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.29 -0.34 15 1 0.03 0.04 -0.04 0.06 0.07 -0.08 0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0782 2758.4353 2762.5911 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9039 90.7882 28.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 4 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.02 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 9 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.05 0.50 0.05 10 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 13 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 14 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7508 2771.6695 2774.1367 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0502 24.7901 140.8790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 4 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 5 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 8 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 9 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 0.03 0.26 0.03 10 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 12 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 13 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 14 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 15 1 -0.07 -0.08 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.24279 466.81350 734.95185 X 0.99964 -0.00119 -0.02685 Y 0.00118 1.00000 -0.00009 Z 0.02685 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39920 3.86609 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.7 (Joules/Mol) 81.09339 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.50 391.80 510.86 585.39 (Kelvin) 672.54 852.36 952.46 1025.76 1146.39 1241.89 1291.96 1329.73 1333.78 1373.59 1400.70 1490.01 1507.61 1571.53 1572.14 1629.30 1692.64 1795.38 1867.64 1879.23 1905.17 1911.03 1998.04 2077.57 2310.53 2316.03 3891.42 3897.23 3901.60 3936.20 3959.62 3968.77 3974.75 3976.42 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 83.343 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 0.129110D-45 -45.889039 -105.663417 Total V=0 0.357073D+14 13.552757 31.206376 Vib (Bot) 0.328924D-58 -58.482904 -134.661864 Vib (Bot) 1 0.139981D+01 0.146069 0.336337 Vib (Bot) 2 0.994221D+00 -0.002517 -0.005796 Vib (Bot) 3 0.708866D+00 -0.149436 -0.344089 Vib (Bot) 4 0.517903D+00 -0.285752 -0.657968 Vib (Bot) 5 0.435856D+00 -0.360657 -0.830443 Vib (Bot) 6 0.361621D+00 -0.441746 -1.017157 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370369 Vib (V=0) 0.909686D+01 0.958892 2.207929 Vib (V=0) 1 0.198643D+01 0.298073 0.686338 Vib (V=0) 2 0.161287D+01 0.207599 0.478014 Vib (V=0) 3 0.136746D+01 0.135915 0.312957 Vib (V=0) 4 0.121988D+01 0.086316 0.198750 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111707D+01 0.048079 0.110705 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 0.134298D+06 5.128068 11.807813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006892 -0.000003979 0.000004760 2 6 -0.000006697 -0.000006937 -0.000008041 3 1 -0.000005302 0.000000763 0.000005554 4 1 0.000004317 -0.000001241 -0.000000647 5 1 0.000001458 -0.000000436 -0.000001267 6 6 -0.000003790 -0.000001127 0.000006086 7 6 0.000001708 -0.000005722 -0.000005477 8 1 -0.000002346 0.000000080 0.000002240 9 1 -0.000008853 -0.000001284 0.000001858 10 1 0.000004281 0.000000096 -0.000010509 11 6 0.000008360 0.000006375 -0.000003448 12 6 -0.000004673 0.000006482 0.000011554 13 1 0.000000447 0.000000094 -0.000000581 14 1 0.000005187 0.000001821 -0.000002645 15 1 -0.000000789 0.000002494 -0.000000017 16 1 -0.000000202 0.000002519 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011554 RMS 0.000004654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012770 RMS 0.000003227 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 --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01866 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03910 0.04279 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24865 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39935 0.54362 Eigenvalues --- 0.55805 0.63931 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D2 1 0.56907 0.51747 0.21225 0.19265 -0.17150 A9 R6 R15 D1 R9 1 0.16755 0.15591 -0.15366 -0.15362 -0.13782 Angle between quadratic step and forces= 62.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027534 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00001 0.00000 -0.00005 -0.00005 2.60738 R2 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05141 R3 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R4 3.99563 0.00000 0.00000 0.00063 0.00063 3.99626 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 4.40853 0.00000 0.00000 -0.00014 -0.00014 4.40839 R8 4.30065 0.00000 0.00000 -0.00078 -0.00078 4.29987 R9 2.60734 0.00000 0.00000 0.00004 0.00004 2.60738 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R12 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R13 3.99693 -0.00001 0.00000 -0.00067 -0.00067 3.99626 R14 4.40805 0.00001 0.00000 0.00034 0.00034 4.40839 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R17 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R18 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R19 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 2.12512 0.00000 0.00000 0.00008 0.00008 2.12521 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.74413 0.00000 0.00000 -0.00012 -0.00012 1.74401 A4 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A5 1.78112 0.00001 0.00000 0.00022 0.00022 1.78134 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A8 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A9 1.41944 0.00000 0.00000 0.00051 0.00051 1.41994 A10 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A11 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A17 1.78164 -0.00001 0.00000 -0.00029 -0.00029 1.78134 A18 1.91776 0.00001 0.00000 0.00014 0.00014 1.91790 A19 1.57236 0.00000 0.00000 -0.00027 -0.00027 1.57209 A20 1.56416 0.00000 0.00000 -0.00015 -0.00015 1.56401 A21 1.72082 0.00000 0.00000 0.00031 0.00031 1.72113 A22 2.04328 0.00000 0.00000 -0.00031 -0.00031 2.04296 A23 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 1.99318 0.00000 0.00000 0.00006 0.00006 1.99325 A26 1.91804 -0.00001 0.00000 -0.00014 -0.00014 1.91790 A27 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A28 1.57175 0.00000 0.00000 0.00034 0.00034 1.57209 A29 1.72144 -0.00001 0.00000 -0.00031 -0.00031 1.72113 A30 1.28212 0.00000 0.00000 0.00023 0.00023 1.28235 A31 2.04261 0.00000 0.00000 0.00036 0.00036 2.04296 A32 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11013 A33 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A34 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 -2.73939 0.00000 0.00000 -0.00014 -0.00014 -2.73953 D2 0.58441 0.00000 0.00000 -0.00016 -0.00016 0.58425 D3 -0.01237 0.00000 0.00000 0.00018 0.00018 -0.01219 D4 -2.97175 0.00000 0.00000 0.00015 0.00015 -2.97159 D5 1.91835 0.00000 0.00000 0.00037 0.00037 1.91871 D6 -1.04103 0.00000 0.00000 0.00034 0.00034 -1.04069 D7 -2.14262 0.00000 0.00000 0.00048 0.00048 -2.14214 D8 1.38474 0.00000 0.00000 0.00019 0.00019 1.38493 D9 0.90925 0.00000 0.00000 -0.00043 -0.00043 0.90882 D10 -1.23510 0.00000 0.00000 -0.00040 -0.00040 -1.23549 D11 3.05491 0.00000 0.00000 -0.00046 -0.00046 3.05445 D12 3.08823 0.00000 0.00000 -0.00038 -0.00038 3.08785 D13 0.94389 0.00000 0.00000 -0.00035 -0.00035 0.94354 D14 -1.04929 0.00000 0.00000 -0.00041 -0.00041 -1.04971 D15 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D16 2.96280 0.00000 0.00000 -0.00019 -0.00019 2.96261 D17 -2.96247 0.00000 0.00000 -0.00015 -0.00015 -2.96261 D18 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D19 -2.15264 0.00000 0.00000 -0.00039 -0.00039 -2.15304 D20 2.97151 0.00000 0.00000 0.00008 0.00008 2.97159 D21 -0.58409 0.00000 0.00000 -0.00016 -0.00016 -0.58425 D22 1.04026 0.00001 0.00000 0.00043 0.00043 1.04069 D23 0.01205 0.00000 0.00000 0.00014 0.00014 0.01219 D24 2.73963 0.00000 0.00000 -0.00010 -0.00010 2.73953 D25 -1.91920 0.00001 0.00000 0.00049 0.00049 -1.91871 D26 -0.90833 0.00000 0.00000 -0.00049 -0.00049 -0.90882 D27 -3.05399 0.00000 0.00000 -0.00046 -0.00046 -3.05445 D28 1.23589 0.00000 0.00000 -0.00040 -0.00040 1.23549 D29 -3.08746 0.00000 0.00000 -0.00040 -0.00040 -3.08785 D30 1.05007 0.00000 0.00000 -0.00036 -0.00036 1.04971 D31 -0.94324 0.00000 0.00000 -0.00030 -0.00030 -0.94354 D32 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D33 0.45642 0.00000 0.00000 0.00035 0.00035 0.45678 D34 1.77998 0.00000 0.00000 0.00045 0.00045 1.78043 D35 -1.78863 0.00000 0.00000 0.00016 0.00016 -1.78847 D36 -0.45715 0.00000 0.00000 0.00037 0.00037 -0.45678 D37 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D38 1.32331 0.00000 0.00000 0.00034 0.00034 1.32365 D39 -2.24530 0.00000 0.00000 0.00005 0.00005 -2.24525 D40 1.78821 0.00000 0.00000 0.00025 0.00025 1.78847 D41 2.24512 0.00000 0.00000 0.00013 0.00013 2.24525 D42 -2.71451 0.00000 0.00000 0.00022 0.00022 -2.71429 D43 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D44 -1.78100 0.00000 0.00000 0.00057 0.00057 -1.78043 D45 -1.32410 0.00000 0.00000 0.00045 0.00045 -1.32365 D46 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D47 2.71404 0.00000 0.00000 0.00025 0.00025 2.71429 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.120570D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(3,11) 2.3329 -DE/DX = 0.0 ! ! R8 R(3,14) 2.2758 -DE/DX = 0.0 ! ! R9 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1151 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3326 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.958 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.9313 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.3657 -DE/DX = 0.0 ! ! A5 A(4,1,11) 102.0509 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.7122 -DE/DX = 0.0 ! ! A8 A(5,2,6) 118.3425 -DE/DX = 0.0 ! ! A9 A(1,3,14) 81.3278 -DE/DX = 0.0 ! ! A10 A(2,6,7) 120.7143 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3413 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1408 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.9585 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7683 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.9233 -DE/DX = 0.0 ! ! A16 A(9,7,10) 113.3682 -DE/DX = 0.0 ! ! A17 A(9,7,12) 102.0802 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.8795 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0894 -DE/DX = 0.0 ! ! A20 A(1,11,14) 89.6195 -DE/DX = 0.0 ! ! A21 A(3,11,12) 98.5959 -DE/DX = 0.0 ! ! A22 A(3,11,13) 117.0713 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.6472 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9016 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.201 -DE/DX = 0.0 ! ! A26 A(7,12,11) 109.8955 -DE/DX = 0.0 ! ! A27 A(7,12,15) 89.6075 -DE/DX = 0.0 ! ! A28 A(7,12,16) 90.0547 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.631 -DE/DX = 0.0 ! ! A30 A(10,12,15) 73.4602 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0328 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.903 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6509 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.208 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -156.9556 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 33.4842 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.7085 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -170.2686 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 109.9132 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -59.6469 -DE/DX = 0.0 ! ! D7 D(2,1,3,14) -122.7629 -DE/DX = 0.0 ! ! D8 D(4,1,3,14) 79.3399 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 52.0961 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -70.7658 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 175.0332 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) 176.9428 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 54.0809 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -60.1201 -DE/DX = 0.0 ! ! D15 D(1,2,6,7) 0.0072 -DE/DX = 0.0 ! ! D16 D(1,2,6,8) 169.7559 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) -169.7368 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 0.0119 -DE/DX = 0.0 ! ! D19 D(1,3,11,14) -123.3375 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 170.2551 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -33.4659 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) 59.6025 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.6903 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 156.9693 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) -109.9623 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) -52.0434 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) -174.9805 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) 70.8113 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) -176.8982 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) 60.1647 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) -54.0435 -DE/DX = 0.0 ! ! D32 D(1,11,12,7) -0.0274 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) 26.1511 -DE/DX = 0.0 ! ! D34 D(1,11,12,15) 101.9854 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) -102.4807 -DE/DX = 0.0 ! ! D36 D(3,11,12,7) -26.1929 -DE/DX = 0.0 ! ! D37 D(3,11,12,10) -0.0144 -DE/DX = 0.0 ! ! D38 D(3,11,12,15) 75.8199 -DE/DX = 0.0 ! ! D39 D(3,11,12,16) -128.6462 -DE/DX = 0.0 ! ! D40 D(13,11,12,7) 102.4571 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) 128.6356 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) -155.5301 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 0.0038 -DE/DX = 0.0 ! ! D44 D(14,11,12,7) -102.0437 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) -75.8652 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) -0.0309 -DE/DX = 0.0 ! ! 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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 Wed Jan 24 17:57:43 2018.