Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5264. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 1\2016.10.27\1\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity gfprint integral =grid=ultrafine pop=full ---------------------------------------------------------------------- 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=-5,116=1,140=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=-5,116=1,135=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; -- TS -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.11801 -0.90315 -0.28318 C 1.36112 0.50084 -0.29026 H 1.6011 -1.50513 -1.05225 H 2.01673 0.89669 -1.06599 C 0.63916 1.34459 0.50701 H 0.69997 2.41868 0.39649 H 0.2196 1.03329 1.4578 C 0.1465 -1.44406 0.51675 H -0.14155 -2.48376 0.42547 H -0.12442 -1.00644 1.47339 C -1.3499 0.89907 -0.25741 H -1.74249 1.53665 0.52357 H -1.06811 1.42379 -1.16138 C -1.5564 -0.45477 -0.25233 H -1.4648 -1.0377 -1.16189 H -2.147 -0.93117 0.52135 Add virtual bond connecting atoms C11 and C5 Dist= 4.11D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.22D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms H16 and H10 Dist= 4.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4249 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3698 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.367 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0815 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.177 calculate D2E/DX2 analytically ! ! R9 R(7,12) 2.2307 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1142 calculate D2E/DX2 analytically ! ! R13 R(10,16) 2.2367 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3695 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7242 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8643 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.5626 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.6433 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.0074 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.5653 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.5811 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 122.566 calculate D2E/DX2 analytically ! ! A9 A(2,5,11) 98.71 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3469 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.6352 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 84.0108 calculate D2E/DX2 analytically ! ! A13 A(5,7,12) 84.7428 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 121.2417 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 122.1458 calculate D2E/DX2 analytically ! ! A16 A(1,8,14) 100.0235 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.2498 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 101.7932 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 86.0414 calculate D2E/DX2 analytically ! ! A20 A(8,10,16) 82.1974 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 87.5629 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 87.4887 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.8025 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.3048 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.679 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.4338 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 81.3827 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 110.0268 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 89.1711 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 88.4846 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.0411 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.2933 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1182 calculate D2E/DX2 analytically ! ! A34 A(10,16,14) 79.9712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0707 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.9844 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -169.4385 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 0.4752 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 171.1033 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -31.0022 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 60.6179 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 1.8915 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 159.786 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -108.5938 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.9294 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 29.2292 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,11) -59.2005 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -0.3094 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -161.1508 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,11) 110.4195 calculate D2E/DX2 analytically ! ! D17 D(2,5,7,12) -119.1566 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) 78.5723 calculate D2E/DX2 analytically ! ! D19 D(11,5,7,12) -22.63 calculate D2E/DX2 analytically ! ! D20 D(2,5,11,12) 174.3561 calculate D2E/DX2 analytically ! ! D21 D(2,5,11,13) -71.1734 calculate D2E/DX2 analytically ! ! D22 D(2,5,11,14) 51.4443 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,12) -60.3826 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,13) 54.088 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,14) 176.7056 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,12) 52.2515 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,13) 166.722 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,14) -70.6603 calculate D2E/DX2 analytically ! ! D29 D(5,7,12,11) 51.1497 calculate D2E/DX2 analytically ! ! D30 D(1,8,10,16) 122.5814 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,16) -77.917 calculate D2E/DX2 analytically ! ! D32 D(14,8,10,16) 23.2252 calculate D2E/DX2 analytically ! ! D33 D(1,8,14,11) -52.8219 calculate D2E/DX2 analytically ! ! D34 D(1,8,14,15) 70.1088 calculate D2E/DX2 analytically ! ! D35 D(1,8,14,16) -175.7372 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,11) -177.9179 calculate D2E/DX2 analytically ! ! D37 D(9,8,14,15) -54.9872 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,16) 59.1667 calculate D2E/DX2 analytically ! ! D39 D(10,8,14,11) 69.1419 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,15) -167.9274 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,16) -53.7734 calculate D2E/DX2 analytically ! ! D42 D(8,10,16,14) -51.2103 calculate D2E/DX2 analytically ! ! D43 D(5,11,12,7) -22.7568 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,7) -108.8955 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,7) 89.0939 calculate D2E/DX2 analytically ! ! D46 D(5,11,14,8) 0.6983 calculate D2E/DX2 analytically ! ! D47 D(5,11,14,15) -100.9205 calculate D2E/DX2 analytically ! ! D48 D(5,11,14,16) 101.5707 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,8) -99.0369 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 159.3442 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 1.8355 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,8) 100.2246 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -1.3942 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -158.903 calculate D2E/DX2 analytically ! ! D55 D(8,14,16,10) 23.3855 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,10) -89.2473 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,10) 111.7983 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 1.118009 -0.903150 -0.283181 2 6 0 1.361124 0.500836 -0.290264 3 1 0 1.601102 -1.505130 -1.052246 4 1 0 2.016732 0.896690 -1.065993 5 6 0 0.639163 1.344590 0.507009 6 1 0 0.699971 2.418677 0.396489 7 1 0 0.219597 1.033288 1.457804 8 6 0 0.146498 -1.444060 0.516749 9 1 0 -0.141546 -2.483762 0.425467 10 1 0 -0.124422 -1.006439 1.473388 11 6 0 -1.349897 0.899073 -0.257410 12 1 0 -1.742491 1.536647 0.523569 13 1 0 -1.068105 1.423790 -1.161381 14 6 0 -1.556404 -0.454771 -0.252328 15 1 0 -1.464799 -1.037703 -1.161889 16 1 0 -2.146998 -0.931172 0.521346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424897 0.000000 3 H 1.089596 2.159191 0.000000 4 H 2.158685 1.090082 2.437555 0.000000 5 C 2.430232 1.367038 3.387847 2.138375 0.000000 6 H 3.416320 2.141697 4.278683 2.487802 1.081469 7 H 2.754626 2.154607 3.827855 3.101275 1.084876 8 C 1.369783 2.430886 2.140408 3.388504 2.831851 9 H 2.141727 3.417325 2.485594 4.279027 3.907996 10 H 2.154028 2.754849 3.099186 3.828171 2.654108 11 C 3.056016 2.740311 3.888490 3.462370 2.176966 12 H 3.845246 3.371595 4.786984 4.131345 2.389443 13 H 3.311341 2.740774 3.964234 3.130999 2.388422 14 C 2.711915 3.070276 3.422421 3.905867 2.938504 15 H 2.731507 3.333568 3.103266 3.983984 3.589874 16 H 3.362785 3.875084 4.105347 4.816365 3.597498 6 7 8 9 10 6 H 0.000000 7 H 1.810097 0.000000 8 C 3.904040 2.651072 0.000000 9 H 4.974223 3.683176 1.082720 0.000000 10 H 3.683851 2.068593 1.086309 1.811330 0.000000 11 C 2.634149 2.328795 2.885965 3.656502 2.851040 12 H 2.599951 2.230685 3.528872 4.328549 3.160315 13 H 2.557900 2.944622 3.537788 4.318051 3.706556 14 C 3.710646 2.879766 2.114249 2.564768 2.309330 15 H 4.365929 3.740185 2.362039 2.522258 2.956733 16 H 4.397989 3.215094 2.350149 2.538024 2.236708 11 12 13 14 15 11 C 0.000000 12 H 1.081924 0.000000 13 H 1.082542 1.818403 0.000000 14 C 1.369513 2.145318 2.143316 0.000000 15 H 2.140651 3.089524 2.493254 1.084206 0.000000 16 H 2.142808 2.500752 3.088920 1.083665 1.819347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118008 0.903152 -0.283181 2 6 0 -1.361125 -0.500834 -0.290264 3 1 0 -1.601100 1.505132 -1.052246 4 1 0 -2.016733 -0.896687 -1.065993 5 6 0 -0.639165 -1.344589 0.507009 6 1 0 -0.699975 -2.418676 0.396489 7 1 0 -0.219599 -1.033288 1.457804 8 6 0 -0.146496 1.444060 0.516749 9 1 0 0.141550 2.483762 0.425467 10 1 0 0.124423 1.006439 1.473388 11 6 0 1.349896 -0.899075 -0.257410 12 1 0 1.742489 -1.536650 0.523569 13 1 0 1.068103 -1.423792 -1.161381 14 6 0 1.556405 0.454769 -0.252328 15 1 0 1.464800 1.037701 -1.161889 16 1 0 2.146999 0.931169 0.521346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847796 3.8389532 2.4413737 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.112728364920 1.706709005499 -0.535134700361 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 -2.572153020480 -0.946439355869 -0.548519630560 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 -3.025640165125 2.844287680357 -1.988456928748 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 -3.811073686881 -1.694493189505 -2.014434993897 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 C5 Shell 5 SP 6 bf 11 - 14 -1.207846787687 -2.540905338055 0.958107992584 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 H6 Shell 6 S 6 bf 15 - 15 -1.322760227854 -4.570635442606 0.749255460378 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 H7 Shell 7 S 6 bf 16 - 16 -0.414981091216 -1.952630974954 2.754850151101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.276837142393 2.728878078528 0.976513925119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.267490010116 4.693629320925 0.804015944256 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 0.235126250028 1.901893488520 2.784299643156 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 2.550933107546 -1.699005726981 -0.486434568190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.292826483914 -2.903847063277 0.989401857345 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.018421948494 -2.690576374143 -2.194692190261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.941178530021 0.859388087977 -0.476830979983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.768071781394 1.960970175669 -2.195652171136 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 4.057240764603 1.759653872422 0.985200996151 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 143.9841510616 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) = 0.112183924527 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.66D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.03D-03 Max=3.10D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.48D-04 Max=5.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.12D-04 Max=9.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.84D-06 Max=2.11D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.24D-07 Max=5.38D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.23D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.22D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.15D-08 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 -- -1.05921 -0.95489 -0.92969 -0.80549 -0.75222 Alpha occ. eigenvalues -- -0.65791 -0.62012 -0.58878 -0.53311 -0.51377 Alpha occ. eigenvalues -- -0.50402 -0.46124 -0.45940 -0.43984 -0.42889 Alpha occ. eigenvalues -- -0.33272 -0.32560 Alpha virt. eigenvalues -- 0.01632 0.03390 0.09633 0.18145 0.19469 Alpha virt. eigenvalues -- 0.20996 0.21257 0.21648 0.21914 0.22356 Alpha virt. eigenvalues -- 0.22870 0.23578 0.23721 0.23943 0.24526 Alpha virt. eigenvalues -- 0.24548 0.24922 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05921 -0.95489 -0.92969 -0.80549 -0.75222 1 1 C 1S 0.41893 -0.28092 0.30955 -0.27882 -0.17644 2 1PX 0.07914 0.03283 0.11539 0.18055 -0.00809 3 1PY -0.07695 0.07445 0.18405 0.17128 -0.12078 4 1PZ 0.06094 -0.00900 0.06788 0.17996 -0.01565 5 2 C 1S 0.41559 -0.32281 -0.27546 -0.26967 0.18625 6 1PX 0.09811 -0.00234 -0.04809 0.11163 -0.04143 7 1PY 0.04824 -0.04974 0.22040 -0.23010 -0.10961 8 1PZ 0.06096 -0.01941 -0.06571 0.17954 0.00028 9 3 H 1S 0.13838 -0.11299 0.14261 -0.19058 -0.11129 10 4 H 1S 0.13699 -0.13182 -0.12772 -0.18570 0.12294 11 5 C 1S 0.34552 -0.13511 -0.46398 0.36804 0.02895 12 1PX -0.02349 0.10688 0.04978 0.04722 -0.15436 13 1PY 0.10524 -0.06073 -0.00045 -0.09525 0.04967 14 1PZ -0.05838 0.04378 0.05954 0.11988 -0.06171 15 6 H 1S 0.11885 -0.03716 -0.22212 0.21687 -0.01262 16 7 H 1S 0.16084 -0.02239 -0.17333 0.23565 -0.04964 17 8 C 1S 0.35620 -0.06226 0.47413 0.36106 -0.04440 18 1PX -0.05572 0.11957 -0.06331 0.07960 0.16604 19 1PY -0.09022 0.02123 0.01822 0.07315 -0.00141 20 1PZ -0.05995 0.03293 -0.06248 0.12444 0.04983 21 9 H 1S 0.12414 -0.00286 0.22516 0.21429 0.00839 22 10 H 1S 0.16499 0.00409 0.17227 0.23464 0.03255 23 11 C 1S 0.27583 0.49743 -0.15395 -0.13416 -0.40728 24 1PX -0.03403 0.06471 0.03593 -0.06264 0.01631 25 1PY 0.07251 0.14487 0.06384 -0.06670 0.28423 26 1PZ 0.01265 -0.00367 -0.00852 0.05944 -0.00033 27 12 H 1S 0.11301 0.20160 -0.09367 -0.02073 -0.29118 28 13 H 1S 0.11837 0.18766 -0.09575 -0.06171 -0.27252 29 14 C 1S 0.28215 0.51442 0.07221 -0.11467 0.40819 30 1PX -0.05562 0.01807 -0.02198 -0.03897 0.07786 31 1PY -0.05461 -0.14555 0.09977 0.09584 0.27257 32 1PZ 0.01306 -0.00375 0.01218 0.06251 -0.00211 33 15 H 1S 0.12148 0.19980 0.06371 -0.05094 0.27245 34 16 H 1S 0.11611 0.21381 0.06007 -0.00800 0.29005 6 7 8 9 10 O O O O O Eigenvalues -- -0.65791 -0.62012 -0.58878 -0.53311 -0.51377 1 1 C 1S 0.27907 -0.00451 0.02980 -0.02073 -0.00927 2 1PX -0.04084 -0.07207 -0.20961 -0.21992 -0.11298 3 1PY 0.17494 0.31685 0.00107 -0.25159 0.05286 4 1PZ -0.12185 -0.22613 -0.14149 -0.17283 -0.03641 5 2 C 1S -0.27821 0.00220 0.02119 -0.01574 -0.02605 6 1PX 0.09593 -0.17589 -0.19086 -0.12142 -0.16504 7 1PY 0.14341 -0.27498 0.07470 0.31065 -0.00683 8 1PZ 0.11672 -0.23337 -0.13661 -0.17025 -0.09711 9 3 H 1S 0.25978 0.23694 0.14605 0.05056 0.07444 10 4 H 1S -0.25426 0.24380 0.13619 0.05403 0.11333 11 5 C 1S 0.24246 0.05766 -0.00530 -0.00466 0.02351 12 1PX 0.13136 -0.07879 0.06664 0.23885 0.00335 13 1PY -0.15000 -0.33600 -0.11698 -0.08392 -0.12973 14 1PZ 0.24770 -0.16091 0.15454 0.29806 0.13635 15 6 H 1S 0.19383 0.25962 0.06377 0.03328 0.09080 16 7 H 1S 0.24064 -0.15319 0.10483 0.23623 0.07884 17 8 C 1S -0.24044 0.06451 -0.01251 -0.00430 0.03915 18 1PX -0.16827 0.04020 0.09881 0.25441 -0.00183 19 1PY -0.08637 0.35031 0.08378 0.00752 -0.01580 20 1PZ -0.25736 -0.15057 0.15363 0.29416 0.17337 21 9 H 1S -0.18598 0.26690 0.05842 0.04138 -0.00857 22 10 H 1S -0.24642 -0.14810 0.10048 0.23022 0.13589 23 11 C 1S -0.14455 0.01969 -0.00410 -0.02271 0.01432 24 1PX -0.01167 -0.00896 0.18508 -0.14881 -0.01687 25 1PY 0.10211 -0.09145 -0.07541 -0.18219 0.56327 26 1PZ 0.03707 -0.13841 0.42794 -0.22033 -0.04469 27 12 H 1S -0.08271 -0.02028 0.28035 -0.06894 -0.26123 28 13 H 1S -0.11991 0.12285 -0.24182 0.20337 -0.16445 29 14 C 1S 0.14729 0.00567 -0.00297 -0.02257 0.01940 30 1PX 0.04358 0.01523 0.20188 -0.08441 -0.18884 31 1PY 0.08964 0.08292 0.01407 0.21952 -0.53051 32 1PZ -0.05699 -0.13690 0.42863 -0.21383 -0.03203 33 15 H 1S 0.13082 0.11376 -0.24167 0.19924 -0.17266 34 16 H 1S 0.07428 -0.02878 0.28241 -0.06653 -0.25112 11 12 13 14 15 O O O O O Eigenvalues -- -0.50402 -0.46124 -0.45940 -0.43984 -0.42889 1 1 C 1S -0.06159 0.07598 -0.00432 0.04760 -0.02070 2 1PX -0.16881 -0.30632 0.19023 -0.08849 0.13431 3 1PY 0.04784 0.11674 -0.17480 -0.39621 -0.00671 4 1PZ -0.21334 -0.11535 -0.33479 0.18628 0.13057 5 2 C 1S 0.05708 -0.06049 -0.04118 0.04934 0.02036 6 1PX 0.12351 0.14714 0.38259 0.04290 -0.12877 7 1PY -0.02465 -0.04420 0.09009 0.40240 0.02036 8 1PZ 0.20799 0.28003 -0.20177 0.17593 -0.13431 9 3 H 1S 0.15207 0.27200 0.04003 -0.23271 -0.14812 10 4 H 1S -0.12545 -0.25403 -0.12258 -0.22035 0.15684 11 5 C 1S 0.05522 0.04499 0.01666 0.00638 -0.00573 12 1PX -0.00859 -0.20137 0.24554 -0.10203 0.11773 13 1PY 0.48115 0.00560 -0.07508 -0.31134 0.05188 14 1PZ 0.12560 -0.22681 -0.30535 -0.04719 0.22173 15 6 H 1S -0.33645 0.04927 0.08291 0.26885 -0.06948 16 7 H 1S 0.18865 -0.18650 -0.13576 -0.16168 0.17946 17 8 C 1S -0.04642 -0.04766 -0.00955 0.00717 0.00573 18 1PX 0.16108 0.01528 0.33626 -0.00709 -0.09726 19 1PY 0.46625 -0.04651 -0.03397 0.33776 0.07759 20 1PZ -0.07235 0.35629 -0.14417 -0.05110 -0.22181 21 9 H 1S 0.34482 -0.08377 0.04966 0.27537 0.05839 22 10 H 1S -0.15892 0.22807 -0.02360 -0.17062 -0.17692 23 11 C 1S 0.02219 0.00641 -0.01362 0.00684 -0.00201 24 1PX -0.00101 -0.01737 -0.30985 0.16281 -0.16076 25 1PY 0.08121 -0.01430 0.08735 0.06495 0.02916 26 1PZ 0.03325 -0.30511 0.10449 -0.04219 -0.38260 27 12 H 1S -0.00795 -0.18063 -0.07648 -0.00810 -0.29031 28 13 H 1S -0.04741 0.21240 -0.02654 -0.02777 0.28301 29 14 C 1S -0.01646 0.00201 -0.01479 0.00241 0.00183 30 1PX -0.02186 0.19563 -0.27187 0.14172 0.16405 31 1PY -0.08336 -0.01865 -0.00161 -0.11265 -0.02546 32 1PZ -0.04531 0.18871 0.25936 -0.03636 0.38496 33 15 H 1S -0.00398 -0.15472 -0.14573 -0.03331 -0.28634 34 16 H 1S -0.06571 0.19445 0.02880 -0.00086 0.29162 16 17 18 19 20 O O V V V Eigenvalues -- -0.33272 -0.32560 0.01632 0.03390 0.09633 1 1 C 1S -0.00475 -0.00558 0.00699 -0.01655 0.05440 2 1PX 0.04009 0.38629 -0.28657 0.28070 -0.30956 3 1PY 0.01158 -0.10294 0.09843 -0.04601 0.05525 4 1PZ 0.01719 -0.38030 0.26084 -0.23243 0.30003 5 2 C 1S -0.00406 -0.00394 0.00354 0.01733 -0.05256 6 1PX 0.39187 0.08477 -0.21159 -0.36414 0.30734 7 1PY -0.02989 -0.02417 -0.01163 0.04747 -0.05135 8 1PZ -0.38057 -0.03374 0.18420 0.30435 -0.29169 9 3 H 1S -0.02959 0.03815 0.02771 0.01467 -0.00150 10 4 H 1S 0.04515 -0.02425 0.03076 -0.00425 0.00449 11 5 C 1S 0.06713 0.00363 0.06827 -0.00422 -0.03852 12 1PX 0.42460 -0.26056 0.48276 0.14040 -0.34271 13 1PY 0.08208 -0.01779 0.05556 0.00145 -0.03234 14 1PZ -0.19833 0.19731 -0.28575 -0.09201 0.18011 15 6 H 1S -0.03863 0.01279 -0.00574 0.00043 -0.01985 16 7 H 1S 0.06899 0.06098 -0.00152 -0.06601 0.01485 17 8 C 1S -0.00903 0.07451 0.07008 0.02700 0.04750 18 1PX -0.28953 0.31765 0.44332 0.02144 0.33776 19 1PY 0.13110 -0.18743 -0.20658 -0.02501 -0.15234 20 1PZ 0.22213 -0.15560 -0.29043 -0.01120 -0.19272 21 9 H 1S 0.02169 -0.03118 -0.00889 0.00297 0.02035 22 10 H 1S 0.05531 0.07860 -0.02520 0.06625 -0.01475 23 11 C 1S -0.06825 -0.02976 -0.04480 0.04903 0.04685 24 1PX 0.19238 0.50845 0.27608 -0.47395 -0.34145 25 1PY 0.05352 -0.02675 0.00126 0.02034 0.00722 26 1PZ -0.04751 -0.21217 -0.11297 0.18803 0.14056 27 12 H 1S -0.04006 0.01649 -0.03569 -0.04425 0.00050 28 13 H 1S -0.07197 0.02371 -0.03206 -0.03419 -0.00163 29 14 C 1S -0.02271 -0.07833 -0.02615 -0.07006 -0.05624 30 1PX 0.44366 0.24250 0.07861 0.50789 0.34322 31 1PY -0.11022 -0.12766 -0.03635 -0.14822 -0.10414 32 1PZ -0.19840 -0.08601 -0.03819 -0.21292 -0.14968 33 15 H 1S 0.03938 -0.06569 -0.04492 0.02422 -0.00141 34 16 H 1S 0.02530 -0.04049 -0.05391 0.03466 -0.00379 21 22 23 24 25 V V V V V Eigenvalues -- 0.18145 0.19469 0.20996 0.21257 0.21648 1 1 C 1S -0.17448 0.05557 0.03055 0.00347 -0.26213 2 1PX 0.14176 0.29228 0.00827 0.01111 -0.12539 3 1PY 0.56141 -0.01124 0.01997 -0.02585 -0.12108 4 1PZ 0.04307 0.29483 0.00773 0.00054 -0.09910 5 2 C 1S 0.17962 0.03990 0.02885 0.00892 -0.22494 6 1PX 0.06463 0.26684 0.00103 -0.01481 -0.05607 7 1PY 0.57205 -0.10136 -0.02068 -0.02823 0.16849 8 1PZ -0.02959 0.29405 0.00630 0.00313 -0.08472 9 3 H 1S -0.09460 0.32993 -0.02292 0.02014 0.14006 10 4 H 1S 0.10017 0.33092 -0.02209 -0.02650 0.13463 11 5 C 1S 0.02437 -0.11942 -0.02279 -0.03715 0.13779 12 1PX -0.07042 0.19575 0.00210 -0.00179 -0.03795 13 1PY 0.21960 -0.09867 -0.04607 -0.00832 0.41933 14 1PZ -0.00460 0.30518 -0.01725 -0.01741 0.05734 15 6 H 1S 0.24401 0.05123 -0.02979 0.01828 0.30467 16 7 H 1S -0.08339 -0.22703 0.04018 0.04081 -0.26234 17 8 C 1S -0.02694 -0.12474 -0.02368 0.03649 0.15452 18 1PX 0.14827 0.22016 0.01972 0.00891 -0.19482 19 1PY 0.19137 0.01913 0.04452 0.01577 -0.39774 20 1PZ 0.01617 0.31902 -0.01582 0.01833 0.03905 21 9 H 1S -0.24926 0.06207 -0.03153 -0.04352 0.30517 22 10 H 1S 0.07909 -0.23716 0.04119 -0.03182 -0.26240 23 11 C 1S 0.00816 0.00560 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84884 17 8 C 1S 0.00000 1.12362 18 1PX 0.00000 0.00000 0.98646 19 1PY 0.00000 0.00000 0.00000 1.08980 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06794 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86438 22 10 H 1S 0.00000 0.84946 23 11 C 1S 0.00000 0.00000 1.11888 24 1PX 0.00000 0.00000 0.00000 1.02385 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02715 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11708 27 12 H 1S 0.00000 0.86202 28 13 H 1S 0.00000 0.00000 0.85500 29 14 C 1S 0.00000 0.00000 0.00000 1.11799 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02492 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02284 32 1PZ 0.00000 1.11582 33 15 H 1S 0.00000 0.00000 0.85537 34 16 H 1S 0.00000 0.00000 0.00000 0.86175 Gross orbital populations: 1 1 1 C 1S 1.10150 2 1PX 1.00091 3 1PY 1.00115 4 1PZ 1.05162 5 2 C 1S 1.10096 6 1PX 1.01423 7 1PY 0.98229 8 1PZ 1.04632 9 3 H 1S 0.86230 10 4 H 1S 0.86305 11 5 C 1S 1.12374 12 1PX 0.99768 13 1PY 1.08622 14 1PZ 1.07146 15 6 H 1S 0.86339 16 7 H 1S 0.84884 17 8 C 1S 1.12362 18 1PX 0.98646 19 1PY 1.08980 20 1PZ 1.06794 21 9 H 1S 0.86438 22 10 H 1S 0.84946 23 11 C 1S 1.11888 24 1PX 1.02385 25 1PY 1.02715 26 1PZ 1.11708 27 12 H 1S 0.86202 28 13 H 1S 0.85500 29 14 C 1S 1.11799 30 1PX 1.02492 31 1PY 1.02284 32 1PZ 1.11582 33 15 H 1S 0.85537 34 16 H 1S 0.86175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155184 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.143805 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862299 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863050 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.279094 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863394 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.267821 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864384 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849462 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286954 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862017 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854998 0.000000 0.000000 0.000000 14 C 0.000000 4.281578 0.000000 0.000000 15 H 0.000000 0.000000 0.855365 0.000000 16 H 0.000000 0.000000 0.000000 0.861750 Mulliken charges: 1 1 C -0.155184 2 C -0.143805 3 H 0.137701 4 H 0.136950 5 C -0.279094 6 H 0.136606 7 H 0.151156 8 C -0.267821 9 H 0.135616 10 H 0.150538 11 C -0.286954 12 H 0.137983 13 H 0.145002 14 C -0.281578 15 H 0.144635 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017483 2 C -0.006855 5 C 0.008668 8 C 0.018333 11 C -0.003968 14 C 0.001307 APT charges: 1 1 C -0.155184 2 C -0.143805 3 H 0.137701 4 H 0.136950 5 C -0.279094 6 H 0.136606 7 H 0.151156 8 C -0.267821 9 H 0.135616 10 H 0.150538 11 C -0.286954 12 H 0.137983 13 H 0.145002 14 C -0.281578 15 H 0.144635 16 H 0.138250 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017483 2 C -0.006855 5 C 0.008668 8 C 0.018333 11 C -0.003968 14 C 0.001307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4508 Y= -0.0305 Z= 0.1476 Tot= 0.4753 N-N= 1.439841510616D+02 E-N=-2.459802892132D+02 KE=-2.102986102029D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059210 -1.075852 2 O -0.954886 -0.972761 3 O -0.929687 -0.942731 4 O -0.805490 -0.817499 5 O -0.752220 -0.777949 6 O -0.657911 -0.680687 7 O -0.620123 -0.613125 8 O -0.588775 -0.586568 9 O -0.533109 -0.500571 10 O -0.513765 -0.491073 11 O -0.504020 -0.504171 12 O -0.461243 -0.478626 13 O -0.459400 -0.453419 14 O -0.439844 -0.447588 15 O -0.428894 -0.458394 16 O -0.332717 -0.359585 17 O -0.325596 -0.354332 18 V 0.016317 -0.261420 19 V 0.033899 -0.253337 20 V 0.096330 -0.218641 21 V 0.181452 -0.171865 22 V 0.194693 -0.194263 23 V 0.209964 -0.237459 24 V 0.212570 -0.154309 25 V 0.216479 -0.204630 26 V 0.219144 -0.171982 27 V 0.223562 -0.244342 28 V 0.228699 -0.244685 29 V 0.235783 -0.242599 30 V 0.237208 -0.192305 31 V 0.239429 -0.205471 32 V 0.245258 -0.208920 33 V 0.245476 -0.220243 34 V 0.249223 -0.209171 Total kinetic energy from orbitals=-2.102986102029D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.526 1.458 58.772 9.948 -1.807 25.335 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 0.000022592 0.000012600 -0.000012946 2 6 0.000015264 -0.000023719 -0.000010475 3 1 -0.000002415 -0.000002227 0.000014234 4 1 -0.000006324 0.000003962 0.000006852 5 6 0.009245959 0.002096064 0.003600806 6 1 0.000009824 0.000005661 -0.000014342 7 1 0.000019047 -0.000008427 -0.000010816 8 6 0.010267171 -0.005979218 0.004665450 9 1 0.000009976 -0.000007515 -0.000014675 10 1 0.000003824 0.000006937 -0.000014056 11 6 -0.009306342 -0.002043512 -0.003583979 12 1 0.000000927 -0.000008356 0.000001529 13 1 0.000014470 -0.000016500 0.000011878 14 6 -0.010266030 0.005928743 -0.004671348 15 1 -0.000024885 0.000027351 0.000031250 16 1 -0.000003058 0.000008158 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267171 RMS 0.003328468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009340643 RMS 0.001350390 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 --- -0.05229 0.00164 0.00645 0.00718 0.00955 Eigenvalues --- 0.01162 0.01236 0.01696 0.01847 0.02030 Eigenvalues --- 0.02115 0.02445 0.02500 0.02603 0.02885 Eigenvalues --- 0.03259 0.03792 0.03925 0.04058 0.04093 Eigenvalues --- 0.04396 0.04973 0.05593 0.05656 0.08419 Eigenvalues --- 0.10719 0.10924 0.12359 0.22350 0.22422 Eigenvalues --- 0.24372 0.24712 0.26442 0.26898 0.26934 Eigenvalues --- 0.27206 0.27369 0.27737 0.39418 0.57358 Eigenvalues --- 0.57825 0.66031 Eigenvectors required to have negative eigenvalues: R12 R8 D54 D50 D6 1 -0.54438 -0.52424 0.16642 -0.16573 -0.15910 D12 D9 D15 D57 R1 1 0.15346 -0.14066 0.13506 0.12845 -0.12653 RFO step: Lambda0=2.737680402D-03 Lambda=-1.02906471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01576408 RMS(Int)= 0.00055976 Iteration 2 RMS(Cart)= 0.00041630 RMS(Int)= 0.00034571 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00034571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69267 0.00074 0.00000 -0.02818 -0.02803 2.66464 R2 2.05904 -0.00001 0.00000 -0.00027 -0.00027 2.05877 R3 2.58851 0.00033 0.00000 0.02117 0.02128 2.60979 R4 2.05996 -0.00001 0.00000 -0.00061 -0.00061 2.05935 R5 2.58333 0.00046 0.00000 0.02314 0.02319 2.60651 R6 2.04368 0.00001 0.00000 0.00051 0.00051 2.04419 R7 2.05012 0.00003 0.00000 0.00035 0.00058 2.05069 R8 4.11387 0.00781 0.00000 -0.11395 -0.11406 3.99981 R9 4.21538 0.00237 0.00000 0.07351 0.07350 4.28888 R10 2.04604 0.00001 0.00000 -0.00052 -0.00052 2.04553 R11 2.05283 -0.00006 0.00000 -0.00066 -0.00063 2.05220 R12 3.99535 0.00934 0.00000 -0.04336 -0.04344 3.95192 R13 4.22677 0.00293 0.00000 0.07315 0.07316 4.29993 R14 2.04454 -0.00025 0.00000 0.00057 0.00050 2.04504 R15 2.04571 -0.00001 0.00000 0.00082 0.00082 2.04653 R16 2.58800 -0.00074 0.00000 0.02437 0.02421 2.61222 R17 2.04885 -0.00004 0.00000 -0.00056 -0.00056 2.04829 R18 2.04783 -0.00024 0.00000 -0.00080 -0.00085 2.04698 A1 2.05468 -0.00005 0.00000 0.01248 0.01253 2.06721 A2 2.10948 0.00013 0.00000 -0.00523 -0.00533 2.10415 A3 2.10421 -0.00007 0.00000 -0.00746 -0.00740 2.09682 A4 2.05326 -0.00008 0.00000 0.01290 0.01299 2.06626 A5 2.11198 0.00027 0.00000 -0.00622 -0.00640 2.10558 A6 2.10426 -0.00015 0.00000 -0.00755 -0.00748 2.09678 A7 2.12199 0.00005 0.00000 -0.01011 -0.01037 2.11162 A8 2.13918 0.00011 0.00000 -0.01134 -0.01321 2.12597 A9 1.72281 0.00107 0.00000 0.02002 0.02029 1.74310 A10 1.97828 -0.00005 0.00000 0.00114 0.00077 1.97905 A11 1.79132 -0.00020 0.00000 -0.01099 -0.01108 1.78024 A12 1.46626 -0.00136 0.00000 0.05640 0.05675 1.52302 A13 1.47904 0.00155 0.00000 -0.05477 -0.05439 1.42465 A14 2.11607 0.00003 0.00000 -0.00766 -0.00778 2.10828 A15 2.13185 0.00029 0.00000 -0.00883 -0.00940 2.12244 A16 1.74574 0.00085 0.00000 0.00535 0.00549 1.75123 A17 1.97658 -0.00008 0.00000 0.00049 0.00003 1.97661 A18 1.77663 0.00002 0.00000 0.00406 0.00401 1.78064 A19 1.50171 -0.00166 0.00000 0.03602 0.03613 1.53783 A20 1.43461 0.00188 0.00000 -0.02967 -0.02963 1.40498 A21 1.52826 -0.00096 0.00000 0.03369 0.03383 1.56210 A22 1.52697 0.00065 0.00000 0.04314 0.04354 1.57051 A23 1.91642 -0.00033 0.00000 0.00045 0.00033 1.91674 A24 1.99499 0.00005 0.00000 0.00082 -0.00104 1.99395 A25 2.12370 0.00058 0.00000 -0.01209 -0.01253 2.11117 A26 2.11942 -0.00043 0.00000 -0.01257 -0.01352 2.10589 A27 1.42040 0.00119 0.00000 -0.03038 -0.03052 1.38988 A28 1.92033 -0.00047 0.00000 -0.00050 -0.00060 1.91973 A29 1.55633 0.00070 0.00000 0.02877 0.02894 1.58527 A30 1.54435 -0.00107 0.00000 0.02509 0.02522 1.56957 A31 2.11257 -0.00040 0.00000 -0.01028 -0.01071 2.10185 A32 2.11697 0.00067 0.00000 -0.00913 -0.00937 2.10760 A33 1.99174 0.00005 0.00000 0.00030 -0.00055 1.99119 A34 1.39576 0.00132 0.00000 -0.01825 -0.01845 1.37731 D1 0.00123 -0.00009 0.00000 0.00115 0.00112 0.00236 D2 2.96679 0.00012 0.00000 -0.00510 -0.00512 2.96166 D3 -2.95726 -0.00022 0.00000 0.00314 0.00306 -2.95420 D4 0.00829 -0.00001 0.00000 -0.00311 -0.00319 0.00510 D5 2.98632 0.00011 0.00000 -0.00940 -0.00940 2.97692 D6 -0.54109 0.00086 0.00000 -0.05987 -0.05972 -0.60082 D7 1.05798 -0.00054 0.00000 -0.01508 -0.01502 1.04296 D8 0.03301 -0.00003 0.00000 -0.00944 -0.00952 0.02350 D9 2.78879 0.00072 0.00000 -0.05991 -0.05985 2.72895 D10 -1.89532 -0.00068 0.00000 -0.01512 -0.01514 -1.91046 D11 -2.96583 -0.00036 0.00000 0.00198 0.00204 -2.96379 D12 0.51015 -0.00077 0.00000 0.07720 0.07689 0.58703 D13 -1.03324 0.00017 0.00000 -0.00133 -0.00144 -1.03468 D14 -0.00540 -0.00014 0.00000 -0.00240 -0.00226 -0.00766 D15 -2.81261 -0.00054 0.00000 0.07282 0.07259 -2.74003 D16 1.92718 0.00039 0.00000 -0.00571 -0.00574 1.92144 D17 -2.07967 0.00008 0.00000 -0.05832 -0.05813 -2.13780 D18 1.37134 -0.00031 0.00000 0.01305 0.01324 1.38459 D19 -0.39497 0.00049 0.00000 0.00140 0.00116 -0.39381 D20 3.04309 -0.00046 0.00000 0.00391 0.00406 3.04715 D21 -1.24221 -0.00038 0.00000 -0.00041 0.00014 -1.24207 D22 0.89787 -0.00065 0.00000 0.00335 0.00359 0.90147 D23 -1.05387 -0.00007 0.00000 -0.00316 -0.00334 -1.05722 D24 0.94401 0.00001 0.00000 -0.00749 -0.00726 0.93676 D25 3.08410 -0.00025 0.00000 -0.00373 -0.00381 3.08029 D26 0.91196 -0.00038 0.00000 0.00946 0.00897 0.92093 D27 2.90985 -0.00031 0.00000 0.00513 0.00505 2.91490 D28 -1.23326 -0.00057 0.00000 0.00889 0.00850 -1.22475 D29 0.89273 0.00066 0.00000 -0.02585 -0.02625 0.86648 D30 2.13945 -0.00063 0.00000 0.02244 0.02239 2.16183 D31 -1.35991 0.00008 0.00000 -0.02583 -0.02587 -1.38578 D32 0.40536 -0.00060 0.00000 -0.00612 -0.00603 0.39933 D33 -0.92192 0.00057 0.00000 0.00509 0.00516 -0.91675 D34 1.22363 0.00032 0.00000 0.00604 0.00590 1.22953 D35 -3.06719 0.00038 0.00000 0.00462 0.00476 -3.06243 D36 -3.10525 0.00020 0.00000 0.00989 0.01004 -3.09522 D37 -0.95971 -0.00004 0.00000 0.01084 0.01078 -0.94893 D38 1.03265 0.00001 0.00000 0.00942 0.00963 1.04229 D39 1.20675 0.00061 0.00000 0.00222 0.00237 1.20912 D40 -2.93089 0.00037 0.00000 0.00317 0.00311 -2.92778 D41 -0.93852 0.00043 0.00000 0.00175 0.00197 -0.93656 D42 -0.89379 -0.00087 0.00000 0.02363 0.02355 -0.87023 D43 -0.39718 0.00049 0.00000 -0.00024 0.00029 -0.39689 D44 -1.90059 0.00022 0.00000 -0.06297 -0.06287 -1.96345 D45 1.55498 -0.00041 0.00000 0.01969 0.01980 1.57478 D46 0.01219 -0.00001 0.00000 -0.00364 -0.00369 0.00850 D47 -1.76140 -0.00037 0.00000 -0.03468 -0.03457 -1.79596 D48 1.77274 -0.00135 0.00000 0.02337 0.02323 1.79597 D49 -1.72852 0.00116 0.00000 -0.04090 -0.04071 -1.76923 D50 2.78108 0.00079 0.00000 -0.07194 -0.07159 2.70950 D51 0.03204 -0.00019 0.00000 -0.01389 -0.01379 0.01824 D52 1.74925 0.00038 0.00000 0.04523 0.04500 1.79425 D53 -0.02433 0.00002 0.00000 0.01419 0.01412 -0.01021 D54 -2.77338 -0.00096 0.00000 0.07224 0.07192 -2.70146 D55 0.40815 -0.00060 0.00000 -0.00571 -0.00585 0.40231 D56 -1.55766 0.00050 0.00000 -0.01930 -0.01921 -1.57687 D57 1.95125 -0.00031 0.00000 0.03708 0.03716 1.98841 Item Value Threshold Converged? Maximum Force 0.009341 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.062062 0.001800 NO RMS Displacement 0.015794 0.001200 NO Predicted change in Energy= 9.005097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127353 -0.900614 -0.284053 2 6 0 1.360060 0.490087 -0.293256 3 1 0 1.616135 -1.513510 -1.040600 4 1 0 2.018662 0.900145 -1.058547 5 6 0 0.609663 1.333655 0.499073 6 1 0 0.667129 2.407279 0.379952 7 1 0 0.242489 1.027312 1.473216 8 6 0 0.139228 -1.441922 0.514617 9 1 0 -0.146102 -2.481362 0.415407 10 1 0 -0.099308 -1.022870 1.487676 11 6 0 -1.324140 0.910624 -0.250240 12 1 0 -1.749691 1.544447 0.516774 13 1 0 -1.080564 1.427888 -1.169995 14 6 0 -1.540397 -0.454672 -0.245371 15 1 0 -1.477877 -1.023647 -1.165817 16 1 0 -2.155106 -0.915435 0.518292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410066 0.000000 3 H 1.089455 2.153718 0.000000 4 H 2.153371 1.089759 2.447056 0.000000 5 C 2.423479 1.379307 3.389680 2.144619 0.000000 6 H 3.405123 2.146855 4.276817 2.483419 1.081739 7 H 2.754610 2.158239 3.829093 3.095284 1.085180 8 C 1.381043 2.423995 2.145945 3.390044 2.815205 9 H 2.147020 3.405912 2.482373 4.277071 3.890056 10 H 2.158395 2.755089 3.094455 3.829757 2.652016 11 C 3.048204 2.717284 3.891826 3.439157 2.116607 12 H 3.859667 3.382066 4.806797 4.134881 2.368818 13 H 3.328921 2.757678 3.992587 3.145812 2.377296 14 C 2.705042 3.050821 3.423042 3.894057 2.893971 15 H 2.753156 3.332662 3.135052 3.992276 3.561819 16 H 3.379130 3.871756 4.124330 4.816959 3.564089 6 7 8 9 10 6 H 0.000000 7 H 1.811036 0.000000 8 C 3.887565 2.650790 0.000000 9 H 4.955947 3.685207 1.082447 0.000000 10 H 3.685159 2.078529 1.085977 1.810842 0.000000 11 C 2.569489 2.332004 2.874183 3.651907 2.873842 12 H 2.569867 2.269579 3.533612 4.334617 3.202738 13 H 2.532977 2.982867 3.544238 4.320759 3.745971 14 C 3.668100 2.885914 2.091264 2.547186 2.324443 15 H 4.331478 3.759067 2.369354 2.529590 2.990230 16 H 4.361717 3.230264 2.353969 2.549276 2.275423 11 12 13 14 15 11 C 0.000000 12 H 1.082190 0.000000 13 H 1.082978 1.818380 0.000000 14 C 1.382325 2.149684 2.147186 0.000000 15 H 2.145534 3.082222 2.483525 1.083910 0.000000 16 H 2.148404 2.493067 3.081578 1.083214 1.818398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213854 0.778430 -0.281129 2 6 0 -1.302358 -0.628852 -0.284636 3 1 0 -1.766721 1.334987 -1.037103 4 1 0 -1.918991 -1.107314 -1.045170 5 6 0 -0.465373 -1.387824 0.506506 6 1 0 -0.412705 -2.462105 0.391149 7 1 0 -0.126945 -1.041708 1.477735 8 6 0 -0.282785 1.421451 0.510650 9 1 0 -0.106340 2.484339 0.406607 10 1 0 0.002278 1.032791 1.483805 11 6 0 1.411034 -0.771017 -0.254197 12 1 0 1.903207 -1.354851 0.512638 13 1 0 1.217499 -1.314023 -1.171002 14 6 0 1.485766 0.609287 -0.254857 15 1 0 1.360622 1.165368 -1.176797 16 1 0 2.053517 1.133666 0.504114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4107250 3.8830819 2.4646951 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 144.1587645983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998682 0.001748 -0.002533 -0.051240 Ang= 5.88 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) = 0.112820872970 A.U. after 15 cycles NFock= 14 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 0.001568084 0.002212495 -0.001366684 2 6 0.001035603 -0.002816710 -0.001590481 3 1 0.000187752 -0.000046547 0.000143095 4 1 0.000207619 -0.000027265 0.000154789 5 6 -0.003848398 0.001068517 0.000213001 6 1 0.000198574 0.000103429 0.000125944 7 1 0.000361805 0.000029728 0.000403347 8 6 -0.003075582 -0.000019261 0.000382181 9 1 0.000029854 -0.000034499 0.000004454 10 1 0.000292227 -0.000102093 0.000288121 11 6 0.003220768 0.003018759 0.000952553 12 1 -0.000546304 0.000121295 -0.000016431 13 1 -0.000283108 0.000077771 -0.000234309 14 6 0.001254290 -0.003636783 0.000687059 15 1 -0.000212762 -0.000006872 -0.000125426 16 1 -0.000390423 0.000058036 -0.000021213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848398 RMS 0.001317864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848398 RMS 0.000506506 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 --- -0.06796 0.00168 0.00682 0.00731 0.00953 Eigenvalues --- 0.01166 0.01324 0.01697 0.01855 0.02030 Eigenvalues --- 0.02150 0.02463 0.02511 0.02626 0.02883 Eigenvalues --- 0.03260 0.03820 0.03923 0.04064 0.04109 Eigenvalues --- 0.04390 0.04983 0.05613 0.05748 0.08435 Eigenvalues --- 0.10717 0.10923 0.12358 0.22348 0.22418 Eigenvalues --- 0.24363 0.24695 0.26441 0.26898 0.26933 Eigenvalues --- 0.27202 0.27368 0.27736 0.39239 0.57354 Eigenvalues --- 0.57819 0.65789 Eigenvectors required to have negative eigenvalues: R8 R12 D54 D50 D12 1 -0.53424 -0.52814 0.16505 -0.16492 0.15435 D6 D9 D15 R1 R16 1 -0.15355 -0.14093 0.14081 -0.13553 0.12786 RFO step: Lambda0=1.682121177D-04 Lambda=-5.86277593D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00436643 RMS(Int)= 0.00002785 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66464 -0.00124 0.00000 0.00234 0.00235 2.66699 R2 2.05877 0.00001 0.00000 0.00034 0.00034 2.05912 R3 2.60979 0.00220 0.00000 -0.00211 -0.00211 2.60768 R4 2.05935 0.00001 0.00000 -0.00001 -0.00001 2.05933 R5 2.60651 0.00259 0.00000 -0.00009 -0.00009 2.60643 R6 2.04419 0.00010 0.00000 0.00006 0.00006 2.04425 R7 2.05069 0.00017 0.00000 0.00038 0.00039 2.05108 R8 3.99981 -0.00167 0.00000 0.00952 0.00951 4.00932 R9 4.28888 -0.00026 0.00000 0.00404 0.00404 4.29292 R10 2.04553 0.00002 0.00000 -0.00084 -0.00084 2.04468 R11 2.05220 0.00011 0.00000 -0.00049 -0.00047 2.05173 R12 3.95192 -0.00136 0.00000 0.03804 0.03804 3.98995 R13 4.29993 -0.00016 0.00000 -0.00244 -0.00244 4.29749 R14 2.04504 0.00028 0.00000 0.00079 0.00079 2.04583 R15 2.04653 0.00017 0.00000 0.00031 0.00031 2.04684 R16 2.61222 0.00285 0.00000 -0.00150 -0.00151 2.61070 R17 2.04829 0.00010 0.00000 -0.00083 -0.00083 2.04747 R18 2.04698 0.00017 0.00000 -0.00041 -0.00042 2.04655 A1 2.06721 -0.00008 0.00000 -0.00193 -0.00193 2.06527 A2 2.10415 0.00012 0.00000 0.00295 0.00295 2.10710 A3 2.09682 -0.00003 0.00000 0.00003 0.00002 2.09684 A4 2.06626 -0.00006 0.00000 -0.00134 -0.00134 2.06491 A5 2.10558 0.00008 0.00000 0.00205 0.00206 2.10764 A6 2.09678 0.00000 0.00000 0.00005 0.00005 2.09683 A7 2.11162 0.00004 0.00000 0.00035 0.00036 2.11197 A8 2.12597 -0.00012 0.00000 0.00044 0.00043 2.12640 A9 1.74310 -0.00014 0.00000 -0.00113 -0.00113 1.74197 A10 1.97905 -0.00004 0.00000 -0.00010 -0.00010 1.97895 A11 1.78024 0.00011 0.00000 0.00258 0.00257 1.78281 A12 1.52302 0.00036 0.00000 -0.00327 -0.00327 1.51974 A13 1.42465 -0.00036 0.00000 0.00201 0.00201 1.42666 A14 2.10828 0.00004 0.00000 0.00272 0.00269 2.11098 A15 2.12244 -0.00009 0.00000 0.00247 0.00236 2.12480 A16 1.75123 -0.00014 0.00000 -0.00610 -0.00609 1.74514 A17 1.97661 -0.00002 0.00000 0.00185 0.00182 1.97843 A18 1.78064 0.00004 0.00000 0.00092 0.00093 1.78157 A19 1.53783 0.00028 0.00000 -0.01203 -0.01202 1.52582 A20 1.40498 -0.00028 0.00000 0.01317 0.01320 1.41818 A21 1.56210 0.00027 0.00000 -0.00066 -0.00065 1.56145 A22 1.57051 0.00004 0.00000 -0.00262 -0.00261 1.56789 A23 1.91674 0.00001 0.00000 0.00096 0.00095 1.91769 A24 1.99395 0.00001 0.00000 0.00014 0.00013 1.99409 A25 2.11117 -0.00011 0.00000 -0.00025 -0.00025 2.11092 A26 2.10589 -0.00002 0.00000 0.00098 0.00098 2.10688 A27 1.38988 -0.00031 0.00000 -0.00067 -0.00068 1.38920 A28 1.91973 -0.00005 0.00000 -0.00148 -0.00149 1.91825 A29 1.58527 -0.00001 0.00000 -0.01159 -0.01156 1.57371 A30 1.56957 0.00026 0.00000 -0.00557 -0.00557 1.56400 A31 2.10185 0.00002 0.00000 0.00371 0.00364 2.10549 A32 2.10760 -0.00009 0.00000 0.00215 0.00213 2.10973 A33 1.99119 -0.00001 0.00000 0.00201 0.00191 1.99310 A34 1.37731 -0.00028 0.00000 0.00687 0.00687 1.38417 D1 0.00236 -0.00003 0.00000 -0.00181 -0.00180 0.00056 D2 2.96166 0.00009 0.00000 0.00297 0.00298 2.96464 D3 -2.95420 -0.00013 0.00000 -0.00826 -0.00825 -2.96245 D4 0.00510 -0.00002 0.00000 -0.00348 -0.00347 0.00163 D5 2.97692 0.00003 0.00000 -0.00220 -0.00220 2.97472 D6 -0.60082 -0.00017 0.00000 0.01749 0.01751 -0.58330 D7 1.04296 0.00006 0.00000 -0.00018 -0.00017 1.04280 D8 0.02350 -0.00007 0.00000 -0.00856 -0.00856 0.01493 D9 2.72895 -0.00027 0.00000 0.01113 0.01114 2.74009 D10 -1.91046 -0.00004 0.00000 -0.00654 -0.00654 -1.91699 D11 -2.96379 -0.00015 0.00000 -0.00637 -0.00638 -2.97016 D12 0.58703 0.00022 0.00000 -0.00838 -0.00838 0.57865 D13 -1.03468 -0.00010 0.00000 -0.00384 -0.00385 -1.03853 D14 -0.00766 -0.00004 0.00000 -0.00165 -0.00165 -0.00931 D15 -2.74003 0.00033 0.00000 -0.00366 -0.00365 -2.74368 D16 1.92144 0.00001 0.00000 0.00088 0.00088 1.92232 D17 -2.13780 -0.00017 0.00000 0.00266 0.00266 -2.13514 D18 1.38459 0.00016 0.00000 0.00070 0.00070 1.38529 D19 -0.39381 -0.00011 0.00000 -0.00069 -0.00068 -0.39449 D20 3.04715 -0.00004 0.00000 0.00311 0.00311 3.05026 D21 -1.24207 -0.00004 0.00000 0.00328 0.00328 -1.23879 D22 0.90147 -0.00004 0.00000 0.00345 0.00345 0.90491 D23 -1.05722 -0.00001 0.00000 0.00399 0.00399 -1.05322 D24 0.93676 -0.00001 0.00000 0.00416 0.00416 0.94091 D25 3.08029 -0.00001 0.00000 0.00433 0.00433 3.08461 D26 0.92093 0.00002 0.00000 0.00330 0.00330 0.92423 D27 2.91490 0.00003 0.00000 0.00347 0.00346 2.91837 D28 -1.22475 0.00003 0.00000 0.00364 0.00363 -1.22112 D29 0.86648 -0.00025 0.00000 0.00425 0.00425 0.87073 D30 2.16183 0.00008 0.00000 -0.01674 -0.01674 2.14509 D31 -1.38578 -0.00008 0.00000 0.00177 0.00179 -1.38399 D32 0.39933 0.00008 0.00000 -0.00232 -0.00229 0.39703 D33 -0.91675 0.00002 0.00000 0.00481 0.00479 -0.91197 D34 1.22953 0.00003 0.00000 0.00336 0.00333 1.23287 D35 -3.06243 0.00002 0.00000 0.00522 0.00521 -3.05723 D36 -3.09522 0.00001 0.00000 0.00386 0.00386 -3.09135 D37 -0.94893 0.00002 0.00000 0.00241 0.00241 -0.94652 D38 1.04229 0.00002 0.00000 0.00428 0.00428 1.04657 D39 1.20912 -0.00003 0.00000 0.00454 0.00455 1.21367 D40 -2.92778 -0.00002 0.00000 0.00309 0.00309 -2.92468 D41 -0.93656 -0.00003 0.00000 0.00495 0.00497 -0.93159 D42 -0.87023 0.00021 0.00000 -0.00308 -0.00302 -0.87326 D43 -0.39689 -0.00010 0.00000 -0.00072 -0.00072 -0.39761 D44 -1.96345 -0.00026 0.00000 0.00244 0.00244 -1.96101 D45 1.57478 0.00006 0.00000 -0.00007 -0.00007 1.57471 D46 0.00850 -0.00003 0.00000 -0.00464 -0.00463 0.00386 D47 -1.79596 0.00000 0.00000 0.00917 0.00919 -1.78678 D48 1.79597 0.00021 0.00000 -0.01164 -0.01165 1.78432 D49 -1.76923 -0.00032 0.00000 -0.00434 -0.00434 -1.77357 D50 2.70950 -0.00029 0.00000 0.00947 0.00948 2.71898 D51 0.01824 -0.00008 0.00000 -0.01134 -0.01135 0.00689 D52 1.79425 0.00001 0.00000 -0.00680 -0.00680 1.78745 D53 -0.01021 0.00005 0.00000 0.00701 0.00702 -0.00319 D54 -2.70146 0.00026 0.00000 -0.01380 -0.01382 -2.71528 D55 0.40231 0.00007 0.00000 -0.00215 -0.00217 0.40013 D56 -1.57687 -0.00001 0.00000 0.00267 0.00267 -1.57421 D57 1.98841 0.00018 0.00000 -0.01732 -0.01733 1.97107 Item Value Threshold Converged? Maximum Force 0.002848 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.016340 0.001800 NO RMS Displacement 0.004371 0.001200 NO Predicted change in Energy= 5.493259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128114 -0.902086 -0.284901 2 6 0 1.358688 0.490232 -0.293759 3 1 0 1.619385 -1.512425 -1.042165 4 1 0 2.018634 0.899948 -1.058064 5 6 0 0.610202 1.334243 0.499826 6 1 0 0.671358 2.408056 0.384005 7 1 0 0.238792 1.026262 1.472072 8 6 0 0.147211 -1.449251 0.516746 9 1 0 -0.137935 -2.488186 0.416591 10 1 0 -0.100381 -1.026433 1.485624 11 6 0 -1.328265 0.913671 -0.253052 12 1 0 -1.752776 1.550122 0.512947 13 1 0 -1.079596 1.429359 -1.172522 14 6 0 -1.549044 -0.450082 -0.246377 15 1 0 -1.479731 -1.025096 -1.162054 16 1 0 -2.157121 -0.910930 0.522210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411309 0.000000 3 H 1.089638 2.153767 0.000000 4 H 2.153634 1.089752 2.445240 0.000000 5 C 2.425942 1.379262 3.391121 2.144602 0.000000 6 H 3.407800 2.147052 4.278187 2.483768 1.081772 7 H 2.756151 2.158623 3.830451 3.096027 1.085384 8 C 1.379926 2.426147 2.145108 3.391311 2.821787 9 H 2.147250 3.408145 2.483596 4.278417 3.895844 10 H 2.158569 2.755968 3.095723 3.830342 2.655092 11 C 3.054797 2.720418 3.898369 3.442378 2.121641 12 H 3.866447 3.384575 4.813423 4.136948 2.372855 13 H 3.331290 2.756704 3.994445 3.145220 2.379331 14 C 2.715320 3.056360 3.435228 3.899967 2.898788 15 H 2.754157 3.332683 3.139487 3.994392 3.563165 16 H 3.382939 3.871689 4.131714 4.818037 3.563618 6 7 8 9 10 6 H 0.000000 7 H 1.811176 0.000000 8 C 3.895018 2.655033 0.000000 9 H 4.962782 3.688808 1.082000 0.000000 10 H 3.688476 2.080571 1.085727 1.811343 0.000000 11 C 2.576339 2.333323 2.890159 3.665780 2.880051 12 H 2.574704 2.271716 3.550522 4.350279 3.211720 13 H 2.538989 2.982367 3.555992 4.331186 3.749069 14 C 3.673760 2.886003 2.111392 2.566052 2.330371 15 H 4.336359 3.754998 2.375966 2.536369 2.985433 16 H 4.362919 3.224182 2.366382 2.564372 2.274134 11 12 13 14 15 11 C 0.000000 12 H 1.082605 0.000000 13 H 1.083142 1.818945 0.000000 14 C 1.381524 2.149162 2.147190 0.000000 15 H 2.146636 3.084142 2.486879 1.083472 0.000000 16 H 2.148768 2.494064 3.083850 1.082989 1.818967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240596 0.737746 -0.284419 2 6 0 -1.279037 -0.673039 -0.285898 3 1 0 -1.813033 1.271442 -1.042571 4 1 0 -1.879391 -1.172895 -1.045686 5 6 0 -0.419786 -1.402935 0.508648 6 1 0 -0.334210 -2.475631 0.398060 7 1 0 -0.090706 -1.042161 1.477981 8 6 0 -0.340925 1.417750 0.510807 9 1 0 -0.200554 2.485347 0.404703 10 1 0 -0.034785 1.037656 1.480657 11 6 0 1.440682 -0.725674 -0.253805 12 1 0 1.950575 -1.294302 0.513466 13 1 0 1.261711 -1.275190 -1.169882 14 6 0 1.473311 0.655465 -0.254338 15 1 0 1.323185 1.210928 -1.172398 16 1 0 2.015317 1.198920 0.509699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3974858 3.8637458 2.4540628 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 144.0326281636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.000662 0.000816 -0.016916 Ang= 1.94 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) = 0.112859926995 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 -0.000347779 -0.000511061 0.000302557 2 6 -0.000089775 0.000505958 0.000197562 3 1 -0.000026992 0.000000624 -0.000019151 4 1 -0.000029283 0.000005241 -0.000022722 5 6 0.000490555 -0.000169779 -0.000023044 6 1 -0.000020359 -0.000001871 -0.000015141 7 1 0.000015355 -0.000010792 0.000006514 8 6 0.000852278 -0.000058592 0.000026920 9 1 -0.000022367 0.000027674 -0.000035679 10 1 0.000012211 -0.000016919 -0.000032511 11 6 -0.000411020 -0.000484522 -0.000154576 12 1 0.000003436 0.000013788 -0.000015462 13 1 0.000016603 -0.000005787 0.000013185 14 6 -0.000501176 0.000703418 -0.000239996 15 1 0.000015336 0.000004313 0.000030691 16 1 0.000042977 -0.000001691 -0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852278 RMS 0.000250847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480423 RMS 0.000096831 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08036 0.00224 0.00676 0.00730 0.00954 Eigenvalues --- 0.01164 0.01283 0.01706 0.01867 0.02028 Eigenvalues --- 0.02178 0.02484 0.02503 0.02619 0.02874 Eigenvalues --- 0.03256 0.03833 0.03922 0.04068 0.04140 Eigenvalues --- 0.04392 0.04981 0.05615 0.05768 0.08451 Eigenvalues --- 0.10718 0.10923 0.12358 0.22349 0.22419 Eigenvalues --- 0.24366 0.24697 0.26441 0.26898 0.26933 Eigenvalues --- 0.27203 0.27368 0.27736 0.39250 0.57344 Eigenvalues --- 0.57820 0.65769 Eigenvectors required to have negative eigenvalues: R12 R8 D54 D50 D6 1 -0.55552 -0.51221 0.16412 -0.15765 -0.15484 D12 R1 D9 R16 D15 1 0.14402 -0.14227 -0.14040 0.13440 0.12993 RFO step: Lambda0=6.603910746D-06 Lambda=-4.45131264D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141345 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66699 0.00030 0.00000 -0.00035 -0.00035 2.66664 R2 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R3 2.60768 -0.00048 0.00000 -0.00002 -0.00002 2.60766 R4 2.05933 0.00000 0.00000 -0.00011 -0.00011 2.05922 R5 2.60643 -0.00033 0.00000 0.00070 0.00070 2.60712 R6 2.04425 0.00000 0.00000 0.00018 0.00018 2.04443 R7 2.05108 0.00000 0.00000 0.00020 0.00020 2.05128 R8 4.00932 0.00029 0.00000 -0.00935 -0.00935 3.99997 R9 4.29292 0.00009 0.00000 0.00521 0.00521 4.29813 R10 2.04468 -0.00002 0.00000 -0.00005 -0.00005 2.04463 R11 2.05173 -0.00004 0.00000 -0.00019 -0.00019 2.05154 R12 3.98995 0.00045 0.00000 0.00189 0.00189 3.99184 R13 4.29749 0.00014 0.00000 0.00374 0.00374 4.30123 R14 2.04583 -0.00002 0.00000 0.00018 0.00017 2.04600 R15 2.04684 -0.00001 0.00000 0.00020 0.00020 2.04704 R16 2.61070 -0.00045 0.00000 0.00043 0.00043 2.61113 R17 2.04747 -0.00003 0.00000 -0.00013 -0.00013 2.04734 R18 2.04655 -0.00005 0.00000 -0.00023 -0.00023 2.04633 A1 2.06527 0.00001 0.00000 0.00028 0.00028 2.06555 A2 2.10710 -0.00002 0.00000 -0.00048 -0.00047 2.10663 A3 2.09684 0.00000 0.00000 0.00005 0.00005 2.09689 A4 2.06491 0.00002 0.00000 0.00046 0.00046 2.06538 A5 2.10764 -0.00002 0.00000 -0.00072 -0.00072 2.10692 A6 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.11197 -0.00001 0.00000 -0.00061 -0.00061 2.11137 A8 2.12640 0.00001 0.00000 -0.00091 -0.00092 2.12548 A9 1.74197 0.00004 0.00000 0.00157 0.00157 1.74354 A10 1.97895 0.00000 0.00000 -0.00013 -0.00012 1.97883 A11 1.78281 -0.00003 0.00000 -0.00171 -0.00171 1.78111 A12 1.51974 -0.00004 0.00000 0.00447 0.00447 1.52422 A13 1.42666 0.00004 0.00000 -0.00481 -0.00480 1.42186 A14 2.11098 -0.00002 0.00000 -0.00006 -0.00006 2.11092 A15 2.12480 0.00004 0.00000 0.00001 0.00001 2.12481 A16 1.74514 0.00004 0.00000 -0.00050 -0.00050 1.74464 A17 1.97843 0.00000 0.00000 0.00003 0.00003 1.97846 A18 1.78157 -0.00002 0.00000 -0.00040 -0.00040 1.78117 A19 1.52582 -0.00007 0.00000 0.00102 0.00102 1.52684 A20 1.41818 0.00008 0.00000 -0.00051 -0.00051 1.41767 A21 1.56145 -0.00005 0.00000 0.00197 0.00197 1.56342 A22 1.56789 0.00002 0.00000 0.00288 0.00288 1.57078 A23 1.91769 0.00000 0.00000 0.00006 0.00006 1.91775 A24 1.99409 0.00000 0.00000 -0.00060 -0.00061 1.99348 A25 2.11092 0.00002 0.00000 -0.00053 -0.00053 2.11039 A26 2.10688 -0.00001 0.00000 -0.00081 -0.00081 2.10606 A27 1.38920 0.00006 0.00000 -0.00233 -0.00233 1.38687 A28 1.91825 -0.00001 0.00000 -0.00021 -0.00021 1.91804 A29 1.57371 0.00001 0.00000 0.00005 0.00005 1.57376 A30 1.56400 -0.00006 0.00000 0.00038 0.00038 1.56438 A31 2.10549 0.00000 0.00000 -0.00015 -0.00015 2.10535 A32 2.10973 0.00003 0.00000 0.00020 0.00020 2.10992 A33 1.99310 0.00000 0.00000 -0.00014 -0.00014 1.99296 A34 1.38417 0.00007 0.00000 0.00012 0.00012 1.38429 D1 0.00056 -0.00001 0.00000 -0.00003 -0.00003 0.00053 D2 2.96464 -0.00003 0.00000 -0.00151 -0.00151 2.96313 D3 -2.96245 0.00001 0.00000 0.00087 0.00087 -2.96158 D4 0.00163 0.00000 0.00000 -0.00060 -0.00061 0.00103 D5 2.97472 -0.00004 0.00000 -0.00220 -0.00220 2.97253 D6 -0.58330 0.00002 0.00000 -0.00223 -0.00223 -0.58554 D7 1.04280 -0.00003 0.00000 -0.00132 -0.00132 1.04148 D8 0.01493 -0.00001 0.00000 -0.00130 -0.00130 0.01363 D9 2.74009 0.00005 0.00000 -0.00134 -0.00134 2.73876 D10 -1.91699 -0.00001 0.00000 -0.00042 -0.00042 -1.91742 D11 -2.97016 0.00000 0.00000 -0.00007 -0.00007 -2.97024 D12 0.57865 -0.00002 0.00000 0.00482 0.00481 0.58347 D13 -1.03853 0.00000 0.00000 -0.00132 -0.00133 -1.03986 D14 -0.00931 -0.00001 0.00000 -0.00154 -0.00154 -0.01085 D15 -2.74368 -0.00003 0.00000 0.00335 0.00335 -2.74033 D16 1.92232 -0.00002 0.00000 -0.00279 -0.00279 1.91953 D17 -2.13514 -0.00001 0.00000 -0.00504 -0.00504 -2.14018 D18 1.38529 -0.00003 0.00000 -0.00040 -0.00040 1.38489 D19 -0.39449 0.00002 0.00000 -0.00046 -0.00047 -0.39496 D20 3.05026 0.00000 0.00000 0.00194 0.00194 3.05220 D21 -1.23879 0.00000 0.00000 0.00129 0.00130 -1.23749 D22 0.90491 0.00000 0.00000 0.00166 0.00166 0.90658 D23 -1.05322 0.00000 0.00000 0.00127 0.00127 -1.05196 D24 0.94091 0.00000 0.00000 0.00062 0.00062 0.94153 D25 3.08461 0.00000 0.00000 0.00099 0.00099 3.08560 D26 0.92423 -0.00001 0.00000 0.00202 0.00202 0.92625 D27 2.91837 -0.00001 0.00000 0.00138 0.00137 2.91974 D28 -1.22112 -0.00001 0.00000 0.00174 0.00174 -1.21938 D29 0.87073 0.00003 0.00000 -0.00077 -0.00077 0.86996 D30 2.14509 -0.00003 0.00000 -0.00053 -0.00053 2.14456 D31 -1.38399 0.00002 0.00000 -0.00059 -0.00059 -1.38458 D32 0.39703 -0.00003 0.00000 -0.00058 -0.00058 0.39645 D33 -0.91197 -0.00001 0.00000 0.00082 0.00082 -0.91114 D34 1.23287 -0.00001 0.00000 0.00063 0.00063 1.23350 D35 -3.05723 -0.00001 0.00000 0.00049 0.00049 -3.05673 D36 -3.09135 0.00000 0.00000 0.00123 0.00123 -3.09012 D37 -0.94652 0.00000 0.00000 0.00104 0.00104 -0.94548 D38 1.04657 0.00000 0.00000 0.00090 0.00090 1.04747 D39 1.21367 0.00001 0.00000 0.00099 0.00099 1.21467 D40 -2.92468 0.00002 0.00000 0.00080 0.00080 -2.92388 D41 -0.93159 0.00001 0.00000 0.00066 0.00066 -0.93093 D42 -0.87326 -0.00005 0.00000 0.00094 0.00094 -0.87232 D43 -0.39761 0.00002 0.00000 -0.00045 -0.00044 -0.39805 D44 -1.96101 0.00002 0.00000 -0.00450 -0.00450 -1.96551 D45 1.57471 -0.00001 0.00000 0.00078 0.00078 1.57549 D46 0.00386 -0.00001 0.00000 -0.00127 -0.00128 0.00259 D47 -1.78678 -0.00002 0.00000 -0.00112 -0.00112 -1.78789 D48 1.78432 -0.00008 0.00000 -0.00083 -0.00083 1.78349 D49 -1.77357 0.00004 0.00000 -0.00356 -0.00356 -1.77713 D50 2.71898 0.00003 0.00000 -0.00340 -0.00340 2.71558 D51 0.00689 -0.00003 0.00000 -0.00312 -0.00312 0.00377 D52 1.78745 0.00001 0.00000 0.00201 0.00201 1.78946 D53 -0.00319 0.00000 0.00000 0.00217 0.00217 -0.00103 D54 -2.71528 -0.00006 0.00000 0.00245 0.00245 -2.71283 D55 0.40013 -0.00003 0.00000 -0.00060 -0.00060 0.39953 D56 -1.57421 0.00001 0.00000 -0.00066 -0.00066 -1.57486 D57 1.97107 -0.00004 0.00000 -0.00038 -0.00038 1.97069 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006766 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy= 1.076561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128793 -0.902560 -0.284616 2 6 0 1.358122 0.489774 -0.293715 3 1 0 1.619956 -1.512768 -1.042060 4 1 0 2.017112 0.900453 -1.058243 5 6 0 0.607539 1.332815 0.499560 6 1 0 0.667777 2.406752 0.383529 7 1 0 0.239807 1.024742 1.473291 8 6 0 0.148050 -1.449813 0.517146 9 1 0 -0.137897 -2.488408 0.416068 10 1 0 -0.098506 -1.027882 1.486565 11 6 0 -1.326159 0.914813 -0.253083 12 1 0 -1.752687 1.551924 0.511375 13 1 0 -1.079119 1.429604 -1.173621 14 6 0 -1.548424 -0.448927 -0.246004 15 1 0 -1.479886 -1.024084 -1.161571 16 1 0 -2.156944 -0.909033 0.522509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411123 0.000000 3 H 1.089640 2.153776 0.000000 4 H 2.153709 1.089692 2.445736 0.000000 5 C 2.425601 1.379630 3.391006 2.144897 0.000000 6 H 3.407418 2.147101 4.278035 2.483616 1.081865 7 H 2.755908 2.158501 3.830242 3.095630 1.085489 8 C 1.379915 2.425648 2.145133 3.391016 2.820365 9 H 2.147178 3.407555 2.483557 4.278087 3.894148 10 H 2.158484 2.755801 3.095508 3.830190 2.654349 11 C 3.054608 2.718028 3.898105 3.438888 2.116692 12 H 3.867948 3.384297 4.814584 4.135154 2.370403 13 H 3.332296 2.756386 3.994980 3.143240 2.377754 14 C 2.715652 3.054742 3.435708 3.897897 2.894589 15 H 2.754818 3.331551 3.140400 3.992933 3.559729 16 H 3.383424 3.870216 4.132474 4.816197 3.559322 6 7 8 9 10 6 H 0.000000 7 H 1.811268 0.000000 8 C 3.893721 2.654440 0.000000 9 H 4.961125 3.688171 1.081972 0.000000 10 H 3.687898 2.080360 1.085627 1.811257 0.000000 11 C 2.570397 2.333388 2.891021 3.666285 2.882286 12 H 2.570160 2.274474 3.552922 4.352116 3.216009 13 H 2.535977 2.984898 3.557482 4.331723 3.751990 14 C 3.669164 2.885385 2.112391 2.566595 2.332220 15 H 4.332485 3.754667 2.376870 2.536558 2.986779 16 H 4.358073 3.223025 2.367587 2.565600 2.276114 11 12 13 14 15 11 C 0.000000 12 H 1.082697 0.000000 13 H 1.083249 1.818754 0.000000 14 C 1.381752 2.149128 2.146998 0.000000 15 H 2.146696 3.083665 2.486231 1.083405 0.000000 16 H 2.148991 2.493965 3.083470 1.082870 1.818727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252890 0.717922 -0.284603 2 6 0 -1.267493 -0.693125 -0.285485 3 1 0 -1.833705 1.241813 -1.043225 4 1 0 -1.858698 -1.203795 -1.045169 5 6 0 -0.394705 -1.407412 0.509130 6 1 0 -0.291034 -2.478649 0.398965 7 1 0 -0.075055 -1.041296 1.479733 8 6 0 -0.364370 1.412789 0.510292 9 1 0 -0.240284 2.482215 0.402620 10 1 0 -0.053302 1.038950 1.480894 11 6 0 1.450325 -0.704151 -0.253545 12 1 0 1.971380 -1.264435 0.512496 13 1 0 1.281616 -1.255882 -1.170365 14 6 0 1.462295 0.677548 -0.254503 15 1 0 1.304001 1.230247 -1.172780 16 1 0 1.996104 1.229405 0.509112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994130 3.8664481 2.4558367 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 144.0492510635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000303 -0.000063 -0.007982 Ang= 0.92 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) = 0.112860514422 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.000005248 0.000054546 -0.000009084 2 6 0.000023597 -0.000081504 -0.000048517 3 1 0.000005574 -0.000002106 0.000005775 4 1 0.000007888 -0.000002022 0.000006609 5 6 -0.000128151 0.000023535 -0.000016229 6 1 0.000022918 0.000010197 0.000017443 7 1 0.000007886 0.000000297 0.000014995 8 6 0.000027734 -0.000016312 0.000014182 9 1 -0.000001522 0.000003772 -0.000007640 10 1 -0.000002517 -0.000005102 -0.000001400 11 6 0.000124922 0.000048443 0.000037109 12 1 -0.000034418 0.000012030 -0.000000366 13 1 -0.000004408 0.000001458 -0.000014064 14 6 -0.000049068 -0.000046712 -0.000008457 15 1 0.000000891 -0.000004436 0.000002505 16 1 0.000003923 0.000003915 0.000007140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128151 RMS 0.000034842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068496 RMS 0.000012167 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 --- -0.08102 0.00185 0.00582 0.00695 0.00918 Eigenvalues --- 0.01151 0.01254 0.01708 0.01859 0.02026 Eigenvalues --- 0.02210 0.02483 0.02501 0.02609 0.02864 Eigenvalues --- 0.03255 0.03832 0.03920 0.04067 0.04152 Eigenvalues --- 0.04391 0.04974 0.05612 0.05745 0.08453 Eigenvalues --- 0.10718 0.10923 0.12358 0.22348 0.22418 Eigenvalues --- 0.24365 0.24694 0.26441 0.26898 0.26933 Eigenvalues --- 0.27204 0.27367 0.27735 0.39257 0.57332 Eigenvalues --- 0.57819 0.65767 Eigenvectors required to have negative eigenvalues: R12 R8 D54 D50 D6 1 -0.54180 -0.52565 0.16291 -0.15992 -0.15322 D12 R1 D9 R16 D15 1 0.14786 -0.14284 -0.13811 0.13501 0.13240 RFO step: Lambda0=3.532585408D-08 Lambda=-7.32419961D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117800 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66664 -0.00004 0.00000 -0.00003 -0.00003 2.66660 R2 2.05912 0.00000 0.00000 0.00006 0.00006 2.05918 R3 2.60766 0.00000 0.00000 -0.00031 -0.00031 2.60735 R4 2.05922 0.00000 0.00000 -0.00005 -0.00005 2.05917 R5 2.60712 0.00007 0.00000 0.00027 0.00027 2.60740 R6 2.04443 0.00001 0.00000 0.00012 0.00012 2.04455 R7 2.05128 0.00001 0.00000 0.00014 0.00014 2.05141 R8 3.99997 -0.00005 0.00000 -0.00405 -0.00405 3.99592 R9 4.29813 -0.00001 0.00000 0.00173 0.00173 4.29987 R10 2.04463 0.00000 0.00000 -0.00010 -0.00010 2.04453 R11 2.05154 0.00000 0.00000 -0.00013 -0.00013 2.05141 R12 3.99184 0.00000 0.00000 0.00462 0.00462 3.99646 R13 4.30123 0.00001 0.00000 -0.00081 -0.00081 4.30042 R14 2.04600 0.00002 0.00000 0.00021 0.00021 2.04621 R15 2.04704 0.00001 0.00000 0.00017 0.00017 2.04721 R16 2.61113 0.00006 0.00000 0.00000 0.00000 2.61113 R17 2.04734 0.00000 0.00000 -0.00014 -0.00014 2.04719 R18 2.04633 0.00000 0.00000 -0.00015 -0.00015 2.04618 A1 2.06555 0.00000 0.00000 -0.00010 -0.00010 2.06545 A2 2.10663 0.00001 0.00000 0.00020 0.00020 2.10683 A3 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A4 2.06538 0.00000 0.00000 0.00008 0.00008 2.06546 A5 2.10692 0.00000 0.00000 -0.00009 -0.00009 2.10682 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11137 0.00000 0.00000 -0.00028 -0.00028 2.11108 A8 2.12548 0.00000 0.00000 -0.00028 -0.00028 2.12519 A9 1.74354 0.00000 0.00000 0.00057 0.00057 1.74412 A10 1.97883 0.00000 0.00000 -0.00025 -0.00025 1.97857 A11 1.78111 0.00001 0.00000 0.00026 0.00026 1.78137 A12 1.52422 0.00001 0.00000 0.00127 0.00127 1.52549 A13 1.42186 -0.00001 0.00000 -0.00197 -0.00197 1.41989 A14 2.11092 0.00000 0.00000 0.00023 0.00023 2.11114 A15 2.12481 0.00000 0.00000 0.00038 0.00038 2.12520 A16 1.74464 0.00000 0.00000 -0.00069 -0.00069 1.74395 A17 1.97846 0.00000 0.00000 0.00016 0.00016 1.97862 A18 1.78117 0.00000 0.00000 0.00010 0.00011 1.78127 A19 1.52684 0.00000 0.00000 -0.00138 -0.00138 1.52547 A20 1.41767 0.00000 0.00000 0.00212 0.00212 1.41978 A21 1.56342 0.00001 0.00000 0.00069 0.00069 1.56411 A22 1.57078 0.00000 0.00000 0.00139 0.00139 1.57217 A23 1.91775 0.00000 0.00000 0.00021 0.00021 1.91796 A24 1.99348 0.00000 0.00000 -0.00028 -0.00028 1.99320 A25 2.11039 0.00000 0.00000 -0.00028 -0.00028 2.11011 A26 2.10606 0.00000 0.00000 -0.00036 -0.00036 2.10570 A27 1.38687 -0.00001 0.00000 -0.00141 -0.00141 1.38546 A28 1.91804 -0.00001 0.00000 -0.00020 -0.00020 1.91783 A29 1.57376 0.00000 0.00000 -0.00163 -0.00163 1.57213 A30 1.56438 0.00000 0.00000 -0.00037 -0.00037 1.56401 A31 2.10535 0.00000 0.00000 0.00038 0.00038 2.10573 A32 2.10992 0.00000 0.00000 0.00027 0.00027 2.11019 A33 1.99296 0.00000 0.00000 0.00024 0.00024 1.99320 A34 1.38429 0.00000 0.00000 0.00114 0.00114 1.38543 D1 0.00053 -0.00001 0.00000 -0.00057 -0.00057 -0.00005 D2 2.96313 0.00000 0.00000 -0.00063 -0.00063 2.96250 D3 -2.96158 -0.00001 0.00000 -0.00101 -0.00101 -2.96259 D4 0.00103 0.00000 0.00000 -0.00107 -0.00107 -0.00005 D5 2.97253 0.00000 0.00000 -0.00105 -0.00105 2.97148 D6 -0.58554 0.00000 0.00000 0.00121 0.00121 -0.58432 D7 1.04148 0.00000 0.00000 -0.00078 -0.00078 1.04069 D8 0.01363 -0.00001 0.00000 -0.00149 -0.00149 0.01214 D9 2.73876 0.00000 0.00000 0.00077 0.00077 2.73953 D10 -1.91742 -0.00001 0.00000 -0.00123 -0.00123 -1.91864 D11 -2.97024 -0.00002 0.00000 -0.00143 -0.00143 -2.97167 D12 0.58347 0.00000 0.00000 0.00101 0.00101 0.58447 D13 -1.03986 -0.00001 0.00000 -0.00082 -0.00081 -1.04067 D14 -0.01085 -0.00001 0.00000 -0.00148 -0.00148 -0.01233 D15 -2.74033 0.00001 0.00000 0.00096 0.00095 -2.73938 D16 1.91953 0.00000 0.00000 -0.00087 -0.00087 1.91866 D17 -2.14018 -0.00001 0.00000 -0.00212 -0.00212 -2.14230 D18 1.38489 0.00001 0.00000 0.00016 0.00016 1.38505 D19 -0.39496 -0.00001 0.00000 -0.00067 -0.00067 -0.39562 D20 3.05220 0.00000 0.00000 0.00211 0.00211 3.05431 D21 -1.23749 0.00000 0.00000 0.00182 0.00182 -1.23568 D22 0.90658 0.00000 0.00000 0.00207 0.00207 0.90864 D23 -1.05196 0.00000 0.00000 0.00211 0.00211 -1.04984 D24 0.94153 0.00000 0.00000 0.00182 0.00182 0.94336 D25 3.08560 0.00000 0.00000 0.00208 0.00208 3.08768 D26 0.92625 0.00000 0.00000 0.00214 0.00214 0.92839 D27 2.91974 0.00000 0.00000 0.00185 0.00185 2.92159 D28 -1.21938 0.00000 0.00000 0.00210 0.00210 -1.21728 D29 0.86996 -0.00001 0.00000 0.00096 0.00096 0.87092 D30 2.14456 -0.00001 0.00000 -0.00240 -0.00240 2.14216 D31 -1.38458 0.00000 0.00000 -0.00029 -0.00029 -1.38487 D32 0.39645 0.00000 0.00000 -0.00076 -0.00076 0.39569 D33 -0.91114 0.00000 0.00000 0.00213 0.00213 -0.90901 D34 1.23350 0.00000 0.00000 0.00180 0.00180 1.23529 D35 -3.05673 0.00000 0.00000 0.00204 0.00204 -3.05469 D36 -3.09012 0.00000 0.00000 0.00211 0.00211 -3.08801 D37 -0.94548 0.00000 0.00000 0.00177 0.00177 -0.94371 D38 1.04747 0.00000 0.00000 0.00202 0.00202 1.04949 D39 1.21467 0.00000 0.00000 0.00224 0.00224 1.21690 D40 -2.92388 0.00000 0.00000 0.00190 0.00190 -2.92198 D41 -0.93093 0.00000 0.00000 0.00215 0.00215 -0.92878 D42 -0.87232 0.00000 0.00000 0.00102 0.00102 -0.87130 D43 -0.39805 0.00000 0.00000 -0.00067 -0.00067 -0.39872 D44 -1.96551 -0.00001 0.00000 -0.00251 -0.00251 -1.96801 D45 1.57549 0.00000 0.00000 -0.00004 -0.00004 1.57545 D46 0.00259 -0.00001 0.00000 -0.00238 -0.00238 0.00021 D47 -1.78789 0.00000 0.00000 -0.00037 -0.00037 -1.78826 D48 1.78349 -0.00001 0.00000 -0.00285 -0.00285 1.78064 D49 -1.77713 -0.00002 0.00000 -0.00326 -0.00326 -1.78039 D50 2.71558 -0.00001 0.00000 -0.00125 -0.00125 2.71433 D51 0.00377 -0.00002 0.00000 -0.00374 -0.00374 0.00004 D52 1.78946 0.00000 0.00000 -0.00066 -0.00066 1.78880 D53 -0.00103 0.00001 0.00000 0.00136 0.00136 0.00033 D54 -2.71283 0.00000 0.00000 -0.00113 -0.00113 -2.71396 D55 0.39953 0.00000 0.00000 -0.00074 -0.00074 0.39879 D56 -1.57486 0.00000 0.00000 -0.00032 -0.00032 -1.57518 D57 1.97069 0.00000 0.00000 -0.00269 -0.00269 1.96800 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003854 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-3.485432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129128 -0.902728 -0.284822 2 6 0 1.357672 0.489720 -0.293601 3 1 0 1.620585 -1.512397 -1.042553 4 1 0 2.016723 0.900968 -1.057735 5 6 0 0.606086 1.332206 0.499566 6 1 0 0.666894 2.406274 0.384449 7 1 0 0.238959 1.023719 1.473474 8 6 0 0.149336 -1.450978 0.517138 9 1 0 -0.136758 -2.489400 0.415274 10 1 0 -0.098017 -1.029326 1.486397 11 6 0 -1.325320 0.915595 -0.253713 12 1 0 -1.752710 1.553964 0.509369 13 1 0 -1.078335 1.429047 -1.175117 14 6 0 -1.549164 -0.447878 -0.245360 15 1 0 -1.480814 -1.024366 -1.160013 16 1 0 -2.156731 -0.907015 0.524375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411106 0.000000 3 H 1.089671 2.153724 0.000000 4 H 2.153727 1.089667 2.445708 0.000000 5 C 2.425648 1.379774 3.391033 2.145006 0.000000 6 H 3.407503 2.147115 4.278065 2.483521 1.081930 7 H 2.755941 2.158525 3.830297 3.095567 1.085561 8 C 1.379751 2.425631 2.144990 3.391020 2.820468 9 H 2.147122 3.407489 2.483556 4.278065 3.894046 10 H 2.158502 2.755889 3.095568 3.830244 2.654511 11 C 3.054764 2.716874 3.898176 3.437430 2.114551 12 H 3.869246 3.384058 4.815616 4.134108 2.369218 13 H 3.332071 2.755637 3.994226 3.141979 2.377229 14 C 2.716928 3.054687 3.437445 3.898063 2.892874 15 H 2.755459 3.331685 3.141759 3.993763 3.558481 16 H 3.384035 3.869236 4.133990 4.815558 3.556387 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894081 2.654569 0.000000 9 H 4.961293 3.688219 1.081918 0.000000 10 H 3.688187 2.080556 1.085558 1.811249 0.000000 11 C 2.568714 2.332774 2.893007 3.667999 2.883916 12 H 2.568369 2.275391 3.556335 4.355336 3.219624 13 H 2.536345 2.985731 3.558855 4.332452 3.753435 14 C 3.667937 2.883986 2.114833 2.568880 2.333001 15 H 4.332124 3.753335 2.377440 2.536600 2.985906 16 H 4.355494 3.219915 2.369366 2.568295 2.275686 11 12 13 14 15 11 C 0.000000 12 H 1.082806 0.000000 13 H 1.083338 1.818757 0.000000 14 C 1.381751 2.149050 2.146852 0.000000 15 H 2.146860 3.083593 2.486252 1.083328 0.000000 16 H 2.149087 2.493968 3.083569 1.082791 1.818735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260638 0.704881 -0.285066 2 6 0 -1.259821 -0.706225 -0.285101 3 1 0 -1.847055 1.221857 -1.044167 4 1 0 -1.845669 -1.223850 -1.044193 5 6 0 -0.378781 -1.410419 0.509666 6 1 0 -0.264550 -2.480782 0.400820 7 1 0 -0.063606 -1.040334 1.480308 8 6 0 -0.380468 1.410049 0.509761 9 1 0 -0.267302 2.480511 0.400902 10 1 0 -0.064802 1.040222 1.480338 11 6 0 1.456826 -0.690111 -0.253896 12 1 0 1.984710 -1.245784 0.510980 13 1 0 1.293679 -1.242579 -1.171383 14 6 0 1.456081 0.691640 -0.254106 15 1 0 1.292039 1.243673 -1.171684 16 1 0 1.983362 1.248183 0.510532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992164 3.8662151 2.4556841 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 144.0471999573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\1\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000210 0.000009 -0.005177 Ang= 0.59 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) = 0.112860184263 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000013507 0.000020086 -0.000016972 2 6 0.000000941 -0.000018169 -0.000009009 3 1 0.000002215 -0.000000324 0.000001345 4 1 0.000001232 -0.000000068 0.000000696 5 6 -0.000008249 0.000010316 0.000007716 6 1 -0.000003196 -0.000001051 -0.000001446 7 1 -0.000001686 -0.000002348 -0.000000834 8 6 -0.000030226 -0.000003362 0.000006199 9 1 0.000001762 -0.000002157 0.000001586 10 1 -0.000004702 0.000000500 -0.000002424 11 6 0.000005513 0.000027978 0.000001363 12 1 0.000000667 -0.000001842 -0.000000035 13 1 0.000004773 -0.000000001 0.000001077 14 6 0.000012536 -0.000030343 0.000007151 15 1 0.000000832 -0.000001305 -0.000001412 16 1 0.000004082 0.000002089 0.000004999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030343 RMS 0.000009763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023347 RMS 0.000004077 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07878 0.00167 0.00603 0.00689 0.00926 Eigenvalues --- 0.01152 0.01234 0.01709 0.01860 0.02026 Eigenvalues --- 0.02211 0.02486 0.02492 0.02606 0.02864 Eigenvalues --- 0.03254 0.03828 0.03921 0.04066 0.04152 Eigenvalues --- 0.04391 0.04966 0.05608 0.05714 0.08448 Eigenvalues --- 0.10720 0.10923 0.12357 0.22348 0.22418 Eigenvalues --- 0.24365 0.24693 0.26441 0.26898 0.26933 Eigenvalues --- 0.27205 0.27367 0.27735 0.39317 0.57334 Eigenvalues --- 0.57819 0.65792 Eigenvectors required to have negative eigenvalues: R12 R8 D50 D54 D6 1 0.53893 0.53091 0.16063 -0.16058 0.15293 D12 R1 D9 R16 D15 1 -0.14928 0.14075 0.13575 -0.13339 -0.13109 RFO step: Lambda0=6.309181323D-09 Lambda=-1.40787764D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007372 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66660 -0.00001 0.00000 0.00000 0.00000 2.66661 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60735 0.00002 0.00000 0.00002 0.00002 2.60737 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60740 0.00001 0.00000 -0.00001 -0.00001 2.60738 R6 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99592 -0.00001 0.00000 0.00030 0.00030 3.99623 R9 4.29987 0.00000 0.00000 -0.00003 -0.00003 4.29983 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 3.99646 -0.00001 0.00000 -0.00016 -0.00016 3.99630 R13 4.30042 -0.00001 0.00000 -0.00050 -0.00050 4.29992 R14 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.61113 0.00002 0.00000 0.00001 0.00001 2.61114 R17 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A5 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11108 0.00000 0.00000 0.00004 0.00004 2.11112 A8 2.12519 0.00000 0.00000 0.00001 0.00001 2.12520 A9 1.74412 0.00000 0.00000 -0.00009 -0.00009 1.74403 A10 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A11 1.78137 0.00000 0.00000 -0.00004 -0.00004 1.78133 A12 1.52549 0.00000 0.00000 -0.00010 -0.00010 1.52538 A13 1.41989 0.00000 0.00000 0.00006 0.00006 1.41995 A14 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A15 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A16 1.74395 0.00000 0.00000 0.00004 0.00004 1.74399 A17 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A18 1.78127 0.00000 0.00000 0.00008 0.00008 1.78135 A19 1.52547 0.00000 0.00000 -0.00010 -0.00010 1.52537 A20 1.41978 0.00000 0.00000 0.00014 0.00014 1.41992 A21 1.56411 0.00000 0.00000 -0.00010 -0.00010 1.56402 A22 1.57217 0.00000 0.00000 -0.00008 -0.00008 1.57209 A23 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A24 1.99320 0.00000 0.00000 0.00004 0.00004 1.99324 A25 2.11011 0.00000 0.00000 0.00001 0.00001 2.11013 A26 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A27 1.38546 0.00000 0.00000 0.00006 0.00006 1.38552 A28 1.91783 0.00000 0.00000 0.00006 0.00006 1.91789 A29 1.57213 0.00000 0.00000 -0.00003 -0.00003 1.57210 A30 1.56401 0.00000 0.00000 -0.00002 -0.00002 1.56399 A31 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A32 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11014 A33 1.99320 0.00000 0.00000 0.00004 0.00004 1.99324 A34 1.38543 0.00000 0.00000 0.00006 0.00006 1.38550 D1 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D2 2.96250 0.00000 0.00000 0.00012 0.00012 2.96262 D3 -2.96259 0.00000 0.00000 0.00000 0.00000 -2.96259 D4 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D5 2.97148 0.00000 0.00000 0.00011 0.00011 2.97159 D6 -0.58432 0.00000 0.00000 0.00008 0.00008 -0.58425 D7 1.04069 0.00000 0.00000 -0.00001 -0.00001 1.04068 D8 0.01214 0.00000 0.00000 0.00005 0.00005 0.01219 D9 2.73953 0.00000 0.00000 0.00001 0.00001 2.73954 D10 -1.91864 0.00000 0.00000 -0.00007 -0.00007 -1.91871 D11 -2.97167 0.00000 0.00000 0.00007 0.00007 -2.97160 D12 0.58447 0.00000 0.00000 -0.00021 -0.00021 0.58427 D13 -1.04067 0.00000 0.00000 -0.00003 -0.00003 -1.04070 D14 -0.01233 0.00000 0.00000 0.00013 0.00013 -0.01220 D15 -2.73938 0.00000 0.00000 -0.00014 -0.00014 -2.73952 D16 1.91866 0.00000 0.00000 0.00004 0.00004 1.91870 D17 -2.14230 0.00000 0.00000 0.00015 0.00015 -2.14215 D18 1.38505 0.00000 0.00000 -0.00011 -0.00011 1.38494 D19 -0.39562 0.00000 0.00000 -0.00003 -0.00003 -0.39565 D20 3.05431 0.00000 0.00000 0.00008 0.00008 3.05439 D21 -1.23568 0.00000 0.00000 0.00013 0.00013 -1.23555 D22 0.90864 0.00000 0.00000 0.00012 0.00012 0.90876 D23 -1.04984 0.00000 0.00000 0.00008 0.00008 -1.04977 D24 0.94336 0.00000 0.00000 0.00012 0.00012 0.94348 D25 3.08768 0.00000 0.00000 0.00012 0.00012 3.08779 D26 0.92839 0.00000 0.00000 0.00009 0.00009 0.92848 D27 2.92159 0.00000 0.00000 0.00014 0.00014 2.92173 D28 -1.21728 0.00000 0.00000 0.00013 0.00013 -1.21714 D29 0.87092 0.00000 0.00000 0.00015 0.00015 0.87107 D30 2.14216 0.00000 0.00000 -0.00002 -0.00002 2.14214 D31 -1.38487 0.00000 0.00000 -0.00006 -0.00006 -1.38492 D32 0.39569 0.00000 0.00000 -0.00002 -0.00002 0.39568 D33 -0.90901 0.00000 0.00000 0.00013 0.00013 -0.90888 D34 1.23529 0.00000 0.00000 0.00014 0.00014 1.23544 D35 -3.05469 0.00000 0.00000 0.00019 0.00019 -3.05451 D36 -3.08801 0.00000 0.00000 0.00010 0.00010 -3.08791 D37 -0.94371 0.00000 0.00000 0.00011 0.00011 -0.94360 D38 1.04949 0.00000 0.00000 0.00016 0.00016 1.04965 D39 1.21690 0.00000 0.00000 0.00013 0.00013 1.21703 D40 -2.92198 0.00000 0.00000 0.00014 0.00014 -2.92184 D41 -0.92878 0.00000 0.00000 0.00018 0.00018 -0.92860 D42 -0.87130 0.00000 0.00000 0.00012 0.00012 -0.87119 D43 -0.39872 0.00000 0.00000 -0.00003 -0.00003 -0.39875 D44 -1.96801 0.00000 0.00000 0.00011 0.00011 -1.96791 D45 1.57545 0.00000 0.00000 -0.00015 -0.00015 1.57529 D46 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00007 D47 -1.78826 0.00000 0.00000 -0.00015 -0.00015 -1.78841 D48 1.78064 0.00000 0.00000 -0.00016 -0.00016 1.78048 D49 -1.78039 0.00000 0.00000 0.00002 0.00002 -1.78037 D50 2.71433 0.00000 0.00000 0.00001 0.00001 2.71434 D51 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D52 1.78880 0.00000 0.00000 -0.00026 -0.00026 1.78854 D53 0.00033 0.00000 0.00000 -0.00027 -0.00027 0.00006 D54 -2.71396 0.00000 0.00000 -0.00027 -0.00027 -2.71423 D55 0.39879 0.00000 0.00000 -0.00002 -0.00002 0.39878 D56 -1.57518 0.00000 0.00000 -0.00006 -0.00006 -1.57524 D57 1.96800 0.00000 0.00000 -0.00006 -0.00006 1.96794 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.884793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1146 -DE/DX = 0.0 ! ! R9 R(7,12) 2.2754 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,16) 2.2757 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3417 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7124 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3422 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7121 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.141 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.9561 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.7647 -DE/DX = 0.0 ! ! A9 A(2,5,11) 99.9305 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.364 -DE/DX = 0.0 ! ! A11 A(6,5,11) 102.065 -DE/DX = 0.0 ! ! A12 A(7,5,11) 87.4041 -DE/DX = 0.0 ! ! A13 A(5,7,12) 81.3539 -DE/DX = 0.0 ! ! A14 A(1,8,9) 120.9597 -DE/DX = 0.0 ! ! A15 A(1,8,10) 121.7648 -DE/DX = 0.0 ! ! A16 A(1,8,14) 99.921 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3668 -DE/DX = 0.0 ! ! A18 A(9,8,14) 102.0595 -DE/DX = 0.0 ! ! A19 A(10,8,14) 87.4028 -DE/DX = 0.0 ! ! A20 A(8,10,16) 81.3476 -DE/DX = 0.0 ! ! A21 A(5,11,12) 89.6171 -DE/DX = 0.0 ! ! A22 A(5,11,13) 90.0785 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.8909 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2019 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9005 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6478 -DE/DX = 0.0 ! ! A27 A(7,12,11) 79.3811 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.8838 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.0763 -DE/DX = 0.0 ! ! A30 A(8,14,16) 89.6114 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6493 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9052 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2018 -DE/DX = 0.0 ! ! A34 A(10,16,14) 79.3793 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0027 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.7387 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -169.7441 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.2531 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.4792 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 59.6273 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 0.6957 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 156.9634 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -109.9301 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -170.264 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 33.4878 -DE/DX = 0.0 ! ! D13 D(1,2,5,11) -59.6261 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.7065 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -156.9547 -DE/DX = 0.0 ! ! D16 D(4,2,5,11) 109.9314 -DE/DX = 0.0 ! ! D17 D(2,5,7,12) -122.7446 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 79.3574 -DE/DX = 0.0 ! ! D19 D(11,5,7,12) -22.6676 -DE/DX = 0.0 ! ! D20 D(2,5,11,12) 174.999 -DE/DX = 0.0 ! ! D21 D(2,5,11,13) -70.799 -DE/DX = 0.0 ! ! D22 D(2,5,11,14) 52.0615 -DE/DX = 0.0 ! ! D23 D(6,5,11,12) -60.1515 -DE/DX = 0.0 ! ! D24 D(6,5,11,13) 54.0504 -DE/DX = 0.0 ! ! D25 D(6,5,11,14) 176.9109 -DE/DX = 0.0 ! ! D26 D(7,5,11,12) 53.1927 -DE/DX = 0.0 ! ! D27 D(7,5,11,13) 167.3946 -DE/DX = 0.0 ! ! D28 D(7,5,11,14) -69.7449 -DE/DX = 0.0 ! ! D29 D(5,7,12,11) 49.9001 -DE/DX = 0.0 ! ! D30 D(1,8,10,16) 122.7366 -DE/DX = 0.0 ! ! D31 D(9,8,10,16) -79.3469 -DE/DX = 0.0 ! ! D32 D(14,8,10,16) 22.6716 -DE/DX = 0.0 ! ! D33 D(1,8,14,11) -52.0824 -DE/DX = 0.0 ! ! D34 D(1,8,14,15) 70.7771 -DE/DX = 0.0 ! ! D35 D(1,8,14,16) -175.021 -DE/DX = 0.0 ! ! D36 D(9,8,14,11) -176.9301 -DE/DX = 0.0 ! ! D37 D(9,8,14,15) -54.0706 -DE/DX = 0.0 ! ! D38 D(9,8,14,16) 60.1313 -DE/DX = 0.0 ! ! D39 D(10,8,14,11) 69.7233 -DE/DX = 0.0 ! ! D40 D(10,8,14,15) -167.4172 -DE/DX = 0.0 ! ! D41 D(10,8,14,16) -53.2153 -DE/DX = 0.0 ! ! D42 D(8,10,16,14) -49.9219 -DE/DX = 0.0 ! ! D43 D(5,11,12,7) -22.845 -DE/DX = 0.0 ! ! D44 D(13,11,12,7) -112.7589 -DE/DX = 0.0 ! ! D45 D(14,11,12,7) 90.2664 -DE/DX = 0.0 ! ! D46 D(5,11,14,8) 0.0121 -DE/DX = 0.0 ! ! D47 D(5,11,14,15) -102.4598 -DE/DX = 0.0 ! ! D48 D(5,11,14,16) 102.023 -DE/DX = 0.0 ! ! D49 D(12,11,14,8) -102.0086 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5195 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0023 -DE/DX = 0.0 ! ! D52 D(13,11,14,8) 102.4908 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0189 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.4983 -DE/DX = 0.0 ! ! D55 D(8,14,16,10) 22.849 -DE/DX = 0.0 ! ! D56 D(11,14,16,10) -90.2513 -DE/DX = 0.0 ! ! D57 D(15,14,16,10) 112.7581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129128 -0.902728 -0.284822 2 6 0 1.357672 0.489720 -0.293601 3 1 0 1.620585 -1.512397 -1.042553 4 1 0 2.016723 0.900968 -1.057735 5 6 0 0.606086 1.332206 0.499566 6 1 0 0.666894 2.406274 0.384449 7 1 0 0.238959 1.023719 1.473474 8 6 0 0.149336 -1.450978 0.517138 9 1 0 -0.136758 -2.489400 0.415274 10 1 0 -0.098017 -1.029326 1.486397 11 6 0 -1.325320 0.915595 -0.253713 12 1 0 -1.752710 1.553964 0.509369 13 1 0 -1.078335 1.429047 -1.175117 14 6 0 -1.549164 -0.447878 -0.245360 15 1 0 -1.480814 -1.024366 -1.160013 16 1 0 -2.156731 -0.907015 0.524375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411106 0.000000 3 H 1.089671 2.153724 0.000000 4 H 2.153727 1.089667 2.445708 0.000000 5 C 2.425648 1.379774 3.391033 2.145006 0.000000 6 H 3.407503 2.147115 4.278065 2.483521 1.081930 7 H 2.755941 2.158525 3.830297 3.095567 1.085561 8 C 1.379751 2.425631 2.144990 3.391020 2.820468 9 H 2.147122 3.407489 2.483556 4.278065 3.894046 10 H 2.158502 2.755889 3.095568 3.830244 2.654511 11 C 3.054764 2.716874 3.898176 3.437430 2.114551 12 H 3.869246 3.384058 4.815616 4.134108 2.369218 13 H 3.332071 2.755637 3.994226 3.141979 2.377229 14 C 2.716928 3.054687 3.437445 3.898063 2.892874 15 H 2.755459 3.331685 3.141759 3.993763 3.558481 16 H 3.384035 3.869236 4.133990 4.815558 3.556387 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894081 2.654569 0.000000 9 H 4.961293 3.688219 1.081918 0.000000 10 H 3.688187 2.080556 1.085558 1.811249 0.000000 11 C 2.568714 2.332774 2.893007 3.667999 2.883916 12 H 2.568369 2.275391 3.556335 4.355336 3.219624 13 H 2.536345 2.985731 3.558855 4.332452 3.753435 14 C 3.667937 2.883986 2.114833 2.568880 2.333001 15 H 4.332124 3.753335 2.377440 2.536600 2.985906 16 H 4.355494 3.219915 2.369366 2.568295 2.275686 11 12 13 14 15 11 C 0.000000 12 H 1.082806 0.000000 13 H 1.083338 1.818757 0.000000 14 C 1.381751 2.149050 2.146852 0.000000 15 H 2.146860 3.083593 2.486252 1.083328 0.000000 16 H 2.149087 2.493968 3.083569 1.082791 1.818735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260638 0.704881 -0.285066 2 6 0 -1.259821 -0.706225 -0.285101 3 1 0 -1.847055 1.221857 -1.044167 4 1 0 -1.845669 -1.223850 -1.044193 5 6 0 -0.378781 -1.410419 0.509666 6 1 0 -0.264550 -2.480782 0.400820 7 1 0 -0.063606 -1.040334 1.480308 8 6 0 -0.380468 1.410049 0.509761 9 1 0 -0.267302 2.480511 0.400902 10 1 0 -0.064802 1.040222 1.480338 11 6 0 1.456826 -0.690111 -0.253896 12 1 0 1.984710 -1.245784 0.510980 13 1 0 1.293679 -1.242579 -1.171383 14 6 0 1.456081 0.691640 -0.254106 15 1 0 1.292039 1.243673 -1.171684 16 1 0 1.983362 1.248183 0.510532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992164 3.8662151 2.4556841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30409 -0.28776 -0.26959 0.18323 2 1PX 0.08922 0.01577 -0.08300 0.14977 -0.01613 3 1PY -0.06846 0.06938 -0.20472 0.20406 0.12108 4 1PZ 0.05899 -0.01164 -0.06470 0.17740 0.00867 5 2 C 1S 0.42077 -0.30393 0.28791 -0.26966 -0.18314 6 1PX 0.08915 0.01591 0.08323 0.15000 0.01591 7 1PY 0.06856 -0.06948 -0.20459 -0.20384 0.12119 8 1PZ 0.05900 -0.01160 0.06469 0.17737 -0.00875 9 3 H 1S 0.13872 -0.12366 -0.13516 -0.18304 0.11914 10 4 H 1S 0.13872 -0.12358 0.13522 -0.18308 -0.11906 11 5 C 1S 0.34937 -0.08917 0.47061 0.36865 -0.04141 12 1PX -0.04153 0.11786 -0.05606 0.05854 0.16480 13 1PY 0.09843 -0.03975 -0.01116 -0.08492 -0.02297 14 1PZ -0.05784 0.03545 -0.05756 0.12104 0.05065 15 6 H 1S 0.12146 -0.01622 0.22681 0.21651 0.00731 16 7 H 1S 0.16153 -0.00770 0.17525 0.23629 0.03391 17 8 C 1S 0.34935 -0.08947 -0.47055 0.36870 0.04127 18 1PX -0.04142 0.11781 0.05600 0.05841 -0.16475 19 1PY -0.09848 0.03988 -0.01110 0.08498 -0.02318 20 1PZ -0.05785 0.03549 0.05756 0.12102 -0.05069 21 9 H 1S 0.12144 -0.01636 -0.22680 0.21653 -0.00740 22 10 H 1S 0.16152 -0.00782 -0.17523 0.23629 -0.03399 23 11 C 1S 0.27705 0.50622 0.11919 -0.12791 0.40901 24 1PX -0.04597 0.04478 -0.03280 -0.05734 0.03714 25 1PY 0.06282 0.14402 -0.08524 -0.08322 -0.27841 26 1PZ 0.01255 -0.00512 0.01094 0.06221 -0.00317 27 12 H 1S 0.11321 0.21071 0.07925 -0.01899 0.28971 28 13 H 1S 0.11892 0.19666 0.08201 -0.05936 0.27196 29 14 C 1S 0.27702 0.50615 -0.11951 -0.12807 -0.40900 30 1PX -0.04589 0.04494 0.03284 -0.05742 -0.03678 31 1PY -0.06289 -0.14402 -0.08509 0.08306 -0.27847 32 1PZ 0.01256 -0.00509 -0.01091 0.06218 0.00323 33 15 H 1S 0.11892 0.19661 -0.08213 -0.05946 -0.27196 34 16 H 1S 0.11319 0.21066 -0.07939 -0.01909 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.28060 -0.00137 0.02505 -0.01989 0.01978 2 1PX 0.07054 0.13039 -0.20761 -0.18633 0.14034 3 1PY -0.16661 -0.29716 -0.03815 -0.28621 -0.05525 4 1PZ 0.11741 0.23166 -0.13230 -0.16009 0.07094 5 2 C 1S 0.28062 -0.00138 0.02507 -0.01989 0.01977 6 1PX -0.07036 0.13006 -0.20768 -0.18668 0.14018 7 1PY -0.16666 0.29730 0.03790 0.28600 0.05539 8 1PZ -0.11741 0.23168 -0.13229 -0.16009 0.07080 9 3 H 1S -0.25962 -0.24392 0.13828 0.04721 -0.10230 10 4 H 1S 0.25962 -0.24393 0.13829 0.04722 -0.10219 11 5 C 1S -0.23981 -0.06009 -0.00923 -0.00423 -0.02879 12 1PX -0.14994 0.01528 0.08314 0.24091 -0.00974 13 1PY 0.11910 0.34623 -0.09865 -0.04805 0.04891 14 1PZ -0.25303 0.15537 0.15886 0.30683 -0.14787 15 6 H 1S -0.18742 -0.26313 0.05768 0.03526 -0.03381 16 7 H 1S -0.24393 0.14805 0.10466 0.23685 -0.10533 17 8 C 1S 0.23980 -0.06011 -0.00922 -0.00421 -0.02875 18 1PX 0.14983 0.01566 0.08306 0.24085 -0.00976 19 1PY 0.11924 -0.34623 0.09877 0.04828 -0.04917 20 1PZ 0.25304 0.15535 0.15881 0.30686 -0.14780 21 9 H 1S 0.18741 -0.26314 0.05772 0.03526 -0.03397 22 10 H 1S 0.24394 0.14804 0.10462 0.23688 -0.10522 23 11 C 1S 0.14378 -0.01034 -0.00305 -0.02075 -0.02208 24 1PX 0.03192 -0.00567 0.20023 -0.10971 0.11605 25 1PY -0.09360 0.09576 -0.04448 -0.19086 -0.56132 26 1PZ -0.04971 0.13626 0.42620 -0.22199 0.02992 27 12 H 1S 0.07764 0.02116 0.28217 -0.07457 0.25518 28 13 H 1S 0.12472 -0.11914 -0.24209 0.19871 0.17011 29 14 C 1S -0.14377 -0.01033 -0.00304 -0.02073 -0.02209 30 1PX -0.03176 -0.00555 0.20021 -0.10994 0.11543 31 1PY -0.09370 -0.09572 0.04484 0.19068 0.56145 32 1PZ 0.04973 0.13624 0.42616 -0.22208 0.02982 33 15 H 1S -0.12473 -0.11910 -0.24208 0.19876 0.17004 34 16 H 1S -0.07766 0.02114 0.28216 -0.07457 0.25523 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.06367 -0.02312 -0.06557 -0.04694 -0.02030 2 1PX -0.14268 0.28490 0.25103 0.04203 0.14719 3 1PY 0.00393 -0.18469 -0.02507 0.38710 0.00560 4 1PZ -0.20139 -0.27601 0.20685 -0.19849 0.13741 5 2 C 1S 0.06367 -0.02308 0.06558 -0.04698 0.02025 6 1PX 0.14288 0.28434 -0.25134 0.04270 -0.14710 7 1PY 0.00419 0.18500 -0.02574 -0.38704 0.00516 8 1PZ 0.20131 -0.27633 -0.20655 -0.19836 -0.13767 9 3 H 1S 0.12691 -0.05464 -0.27256 0.22259 -0.16179 10 4 H 1S -0.12699 -0.05429 0.27270 0.22236 0.16198 11 5 C 1S 0.05073 0.00700 -0.05270 -0.00572 -0.01051 12 1PX -0.08773 0.31306 0.11361 0.07401 0.10601 13 1PY 0.48464 -0.04623 0.01155 0.32994 0.05711 14 1PZ 0.11755 -0.22614 0.29488 0.03719 0.23675 15 6 H 1S -0.34735 0.08497 -0.05391 -0.26966 -0.06268 16 7 H 1S 0.18664 -0.09120 0.20056 0.15836 0.18457 17 8 C 1S -0.05074 0.00706 0.05267 -0.00575 0.01051 18 1PX 0.08731 0.31282 -0.11400 0.07444 -0.10589 19 1PY 0.48472 0.04642 0.01128 -0.32990 0.05668 20 1PZ -0.11770 -0.22637 -0.29462 0.03755 -0.23673 21 9 H 1S 0.34735 0.08491 0.05371 -0.26973 0.06244 22 10 H 1S -0.18672 -0.09131 -0.20042 0.15863 -0.18441 23 11 C 1S 0.02235 -0.01003 -0.00108 -0.00356 -0.00034 24 1PX 0.00023 -0.30322 0.11926 -0.16831 -0.15862 25 1PY -0.00369 0.03397 0.00189 -0.10876 0.00081 26 1PZ 0.04548 0.18974 0.26968 0.04941 -0.37579 27 12 H 1S 0.03502 -0.02485 0.20543 0.00894 -0.28243 28 13 H 1S -0.02441 -0.09185 -0.19968 0.03123 0.27945 29 14 C 1S -0.02238 -0.01004 0.00109 -0.00357 0.00033 30 1PX -0.00032 -0.30329 -0.11904 -0.16849 0.15845 31 1PY -0.00338 -0.03425 0.00178 0.10859 0.00112 32 1PZ -0.04543 0.18937 -0.26990 0.04914 0.37582 33 15 H 1S 0.02450 -0.09152 0.19984 0.03143 -0.27946 34 16 H 1S -0.03491 -0.02513 -0.20541 0.00877 0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.00043 -0.00638 0.00424 0.01679 -0.05369 2 1PX 0.20911 0.34031 -0.22858 -0.34392 0.30368 3 1PY -0.03530 -0.02139 0.04721 0.00914 -0.00271 4 1PZ -0.25630 -0.29476 0.20872 0.29274 -0.29849 5 2 C 1S -0.00053 -0.00638 0.00426 -0.01678 0.05369 6 1PX -0.20400 0.34333 -0.22919 0.34341 -0.30368 7 1PY -0.03527 0.02232 -0.04751 0.00945 -0.00308 8 1PZ 0.25191 -0.29852 0.20929 -0.29230 0.29854 9 3 H 1S 0.05381 0.00625 0.03357 -0.01095 0.00102 10 4 H 1S -0.05368 0.00704 0.03354 0.01102 -0.00100 11 5 C 1S -0.05724 0.04489 0.08131 0.01831 0.04930 12 1PX -0.46761 0.03860 0.47973 -0.02968 0.34799 13 1PY -0.16005 0.03942 0.14496 0.00658 0.09844 14 1PZ 0.26465 0.04060 -0.28360 0.02119 -0.17991 15 6 H 1S 0.04126 -0.00901 -0.00711 0.00185 0.02128 16 7 H 1S -0.00589 0.09711 -0.01211 0.07276 -0.01734 17 8 C 1S 0.05785 0.04403 0.08131 -0.01812 -0.04923 18 1PX 0.46837 0.03180 0.47990 0.03075 -0.34797 19 1PY -0.16014 -0.03705 -0.14447 0.00628 0.09802 20 1PZ -0.26406 0.04445 -0.28361 -0.02182 0.17986 21 9 H 1S -0.04140 -0.00842 -0.00708 -0.00186 -0.02130 22 10 H 1S 0.00735 0.09698 -0.01195 -0.07276 0.01734 23 11 C 1S 0.02499 -0.07534 -0.04530 -0.07020 -0.05852 24 1PX 0.22148 0.47561 0.21355 0.48732 0.34851 25 1PY -0.02186 0.10043 0.04219 0.07060 0.05653 26 1PZ -0.11031 -0.18492 -0.09061 -0.19706 -0.14647 27 12 H 1S 0.05212 -0.01044 -0.04860 0.04301 -0.00081 28 13 H 1S 0.07553 -0.02407 -0.04280 0.03126 0.00196 29 14 C 1S -0.02610 -0.07492 -0.04544 0.07006 0.05847 30 1PX -0.21450 0.47892 0.21475 -0.48693 -0.34846 31 1PY -0.02353 -0.09961 -0.04213 0.07001 0.05614 32 1PZ 0.10762 -0.18661 -0.09112 0.19693 0.14649 33 15 H 1S -0.07582 -0.02293 -0.04269 -0.03131 -0.00195 34 16 H 1S -0.05227 -0.00972 -0.04851 -0.04312 0.00076 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 -0.14342 0.07209 0.00633 0.02403 -0.24179 2 1PX 0.05678 0.29662 0.00665 0.00114 -0.07212 3 1PY 0.56924 0.06250 -0.03696 0.01740 -0.15080 4 1PZ 0.04735 0.29521 -0.00631 0.00461 -0.06965 5 2 C 1S 0.14337 0.07219 -0.00616 0.02408 -0.24218 6 1PX -0.05754 0.29673 -0.00658 0.00119 -0.07247 7 1PY 0.56921 -0.06202 -0.03710 -0.01702 0.15059 8 1PZ -0.04740 0.29518 0.00637 0.00454 -0.06976 9 3 H 1S -0.11080 0.31075 0.01444 -0.02080 0.16605 10 4 H 1S 0.11074 0.31075 -0.01456 -0.02068 0.16614 11 5 C 1S 0.03958 -0.14402 -0.02930 -0.01850 0.14543 12 1PX -0.13021 0.22025 0.00111 0.00920 -0.10970 13 1PY 0.22588 -0.08912 0.00181 -0.03994 0.40401 14 1PZ -0.02706 0.31193 -0.00558 -0.01829 0.07983 15 6 H 1S 0.24694 0.04561 0.02652 -0.02834 0.29825 16 7 H 1S -0.07517 -0.20591 0.01969 0.03852 -0.28603 17 8 C 1S -0.03953 -0.14400 0.02909 -0.01877 0.14524 18 1PX 0.12990 0.22015 -0.00103 0.00918 -0.10910 19 1PY 0.22594 0.08940 0.00207 0.03991 -0.40401 20 1PZ 0.02698 0.31190 0.00542 -0.01827 0.07999 21 9 H 1S -0.24690 0.04552 -0.02664 -0.02807 0.29830 22 10 H 1S 0.07520 -0.20587 -0.01936 0.03863 -0.28605 23 11 C 1S 0.01087 0.00309 0.20502 -0.02584 0.01620 24 1PX -0.00025 -0.01142 -0.06930 -0.17185 -0.00042 25 1PY 0.02359 -0.00189 0.62757 0.01833 -0.01626 26 1PZ 0.00049 -0.00453 0.02416 -0.39950 -0.04764 27 12 H 1S 0.00908 0.00536 0.16735 0.41171 0.02788 28 13 H 1S 0.00330 -0.00746 0.16506 -0.36653 -0.06330 29 14 C 1S -0.01088 0.00309 -0.20532 -0.02399 0.01617 30 1PX 0.00023 -0.01143 0.06703 -0.17250 -0.00052 31 1PY 0.02359 0.00183 0.62739 -0.02427 0.01613 32 1PZ -0.00049 -0.00453 -0.02794 -0.39912 -0.04764 33 15 H 1S -0.00328 -0.00745 -0.16828 -0.36497 -0.06323 34 16 H 1S -0.00908 0.00538 -0.16356 0.41311 0.02797 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.35225 -0.34041 -0.00639 -0.07372 0.15156 2 1PX 0.24870 0.13153 -0.05828 0.04252 0.07877 3 1PY 0.03137 0.05533 -0.03318 -0.00465 -0.28431 4 1PZ 0.17400 0.15564 -0.08051 0.07035 0.10159 5 2 C 1S -0.35210 0.34027 -0.00620 0.07383 -0.15123 6 1PX -0.24864 -0.13160 -0.05834 -0.04250 -0.07851 7 1PY 0.03101 0.05529 0.03321 -0.00480 -0.28464 8 1PZ -0.17389 -0.15561 -0.08057 -0.07036 -0.10172 9 3 H 1S -0.04817 0.39986 -0.05169 0.11414 0.11009 10 4 H 1S 0.04815 -0.39972 -0.05184 -0.11426 -0.11051 11 5 C 1S 0.21328 -0.16691 0.39969 0.00821 -0.18660 12 1PX -0.23196 -0.01925 0.04589 -0.01074 -0.05100 13 1PY 0.03841 -0.11577 -0.14268 -0.01538 0.36973 14 1PZ -0.34146 -0.15118 0.14483 0.01119 0.00790 15 6 H 1S -0.14866 -0.00132 -0.38445 -0.00006 0.43424 16 7 H 1S 0.20159 0.31413 -0.32122 0.00311 0.02460 17 8 C 1S -0.21337 0.16688 0.39967 -0.00841 0.18660 18 1PX 0.23200 0.01931 0.04577 0.01076 0.05077 19 1PY 0.03898 -0.11591 0.14259 -0.01540 0.36978 20 1PZ 0.34144 0.15109 0.14482 -0.01120 -0.00767 21 9 H 1S 0.14841 0.00147 -0.38434 0.00024 -0.43424 22 10 H 1S -0.20142 -0.31409 -0.32125 -0.00297 -0.02478 23 11 C 1S 0.00712 -0.08896 0.09929 0.47084 -0.02674 24 1PX 0.01920 -0.03850 0.02257 0.13204 0.00500 25 1PY 0.00769 -0.02376 -0.06783 0.03111 -0.04029 26 1PZ -0.00273 -0.01450 -0.01958 0.06234 0.02914 27 12 H 1S -0.00312 0.07166 -0.07824 -0.40782 -0.02329 28 13 H 1S -0.00435 0.03598 -0.10355 -0.25306 0.01881 29 14 C 1S -0.00715 0.08892 0.09912 -0.47071 0.02682 30 1PX -0.01918 0.03852 0.02246 -0.13203 -0.00496 31 1PY 0.00764 -0.02374 0.06801 0.03104 -0.04024 32 1PZ 0.00281 0.01454 -0.01956 -0.06238 -0.02916 33 15 H 1S 0.00446 -0.03591 -0.10348 0.25289 -0.01891 34 16 H 1S 0.00308 -0.07165 -0.07822 0.40770 0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29813 -0.01256 0.01761 -0.06274 2 1PX 0.06822 -0.01053 -0.03846 0.19801 3 1PY -0.24355 0.02378 0.01479 -0.05194 4 1PZ 0.12825 -0.01416 -0.02854 0.26131 5 2 C 1S -0.29828 0.01272 0.01751 0.06278 6 1PX 0.06791 0.01009 -0.03859 -0.19794 7 1PY 0.24335 0.02365 -0.01511 -0.05217 8 1PZ 0.12819 0.01385 -0.02875 -0.26130 9 3 H 1S 0.39643 -0.01121 -0.05121 0.28375 10 4 H 1S 0.39637 0.01068 -0.05141 -0.28377 11 5 C 1S 0.09232 -0.00059 0.10175 0.31164 12 1PX -0.12655 0.00490 0.04616 0.02338 13 1PY -0.14310 -0.02433 0.01142 0.08960 14 1PZ -0.22869 -0.01014 0.05698 0.17360 15 6 H 1S -0.19895 -0.02474 -0.06154 -0.10419 16 7 H 1S 0.17197 0.01527 -0.12846 -0.38432 17 8 C 1S 0.09247 0.00174 0.10169 -0.31172 18 1PX -0.12668 -0.00438 0.04621 -0.02350 19 1PY 0.14333 -0.02444 -0.01109 0.08961 20 1PZ -0.22879 0.01073 0.05682 -0.17360 21 9 H 1S -0.19937 0.02402 -0.06181 0.10422 22 10 H 1S 0.17206 -0.01667 -0.12821 0.38440 23 11 C 1S -0.04497 -0.10959 -0.35854 -0.06475 24 1PX -0.00378 0.16366 -0.05332 0.01036 25 1PY 0.03317 -0.00366 0.27290 0.01617 26 1PZ 0.00747 0.45139 0.04504 -0.00113 27 12 H 1S 0.04073 -0.26920 0.33277 0.05591 28 13 H 1S 0.04554 0.42832 0.37186 0.05666 29 14 C 1S -0.04512 0.10571 -0.35987 0.06478 30 1PX -0.00377 -0.16431 -0.05126 -0.01038 31 1PY -0.03321 -0.00693 -0.27297 0.01619 32 1PZ 0.00746 -0.45092 0.04996 0.00111 33 15 H 1S 0.04565 -0.42436 0.37660 -0.05671 34 16 H 1S 0.04088 0.27284 0.33006 -0.05593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05280 1.00958 3 1PY 0.02896 -0.02692 0.99305 4 1PZ -0.03461 0.00525 -0.02304 1.05069 5 2 C 1S 0.28490 -0.01632 -0.48758 0.03088 1.10057 6 1PX -0.01687 0.36985 0.01418 -0.24247 -0.05277 7 1PY 0.48755 -0.01300 -0.64804 0.01635 -0.02902 8 1PZ 0.03090 -0.24247 -0.01668 0.31149 -0.03461 9 3 H 1S 0.56720 -0.42569 0.37983 -0.56414 -0.01954 10 4 H 1S -0.01954 0.00765 0.01995 -0.01001 0.56720 11 5 C 1S -0.00276 0.00708 0.00748 -0.01580 0.29852 12 1PX 0.00242 0.00221 -0.02567 0.02080 -0.33417 13 1PY -0.01311 0.01875 0.01552 -0.00112 0.25592 14 1PZ -0.00890 0.01477 -0.00068 -0.01488 -0.27035 15 6 H 1S 0.04892 -0.00304 -0.06705 0.00971 -0.01343 16 7 H 1S -0.01653 0.03882 0.01710 -0.03440 0.00167 17 8 C 1S 0.29854 0.36395 0.23904 0.25179 -0.00276 18 1PX -0.33387 0.19679 -0.30646 -0.62755 0.00241 19 1PY -0.25628 -0.34398 -0.06686 -0.12807 0.01311 20 1PZ -0.27038 -0.51647 -0.18107 0.07678 -0.00891 21 9 H 1S -0.01343 -0.01603 -0.00253 -0.00267 0.04892 22 10 H 1S 0.00167 -0.02993 -0.00608 0.00069 -0.01653 23 11 C 1S -0.00625 -0.03935 0.00577 0.02949 -0.00181 24 1PX 0.01330 0.21616 -0.02308 -0.17250 0.00221 25 1PY 0.00013 0.02944 -0.00578 -0.02471 0.00068 26 1PZ -0.00548 -0.08626 0.01104 0.06738 0.00571 27 12 H 1S 0.00203 0.00866 -0.00211 -0.00720 0.00802 28 13 H 1S 0.00161 0.00248 0.00099 -0.00104 0.00072 29 14 C 1S -0.00181 -0.02101 0.00428 0.02366 -0.00625 30 1PX 0.00221 -0.00768 -0.00050 0.01321 0.01330 31 1PY -0.00068 -0.02388 0.00597 0.02096 -0.00011 32 1PZ 0.00571 -0.00273 0.00784 0.00324 -0.00548 33 15 H 1S 0.00072 -0.02822 0.00427 0.02076 0.00161 34 16 H 1S 0.00801 -0.03162 0.00793 0.03352 0.00204 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.02694 0.99312 8 1PZ 0.00521 0.02303 1.05072 9 3 H 1S 0.00767 -0.01994 -0.01001 0.86250 10 4 H 1S -0.42527 -0.38030 -0.56414 -0.01510 0.86250 11 5 C 1S 0.36426 -0.23861 0.25172 0.03981 -0.01270 12 1PX 0.19597 0.30679 -0.62768 -0.05914 0.01420 13 1PY 0.34429 -0.06613 0.12736 0.02664 -0.00701 14 1PZ -0.51663 0.18045 0.07680 -0.02001 0.02011 15 6 H 1S -0.01604 0.00250 -0.00266 -0.01274 -0.01991 16 7 H 1S -0.02994 0.00605 0.00069 0.00759 0.07758 17 8 C 1S 0.00709 -0.00748 -0.01580 -0.01270 0.03982 18 1PX 0.00220 0.02565 0.02080 0.01419 -0.05910 19 1PY -0.01877 0.01552 0.00114 0.00702 -0.02671 20 1PZ 0.01477 0.00070 -0.01489 0.02011 -0.02001 21 9 H 1S -0.00313 0.06705 0.00972 -0.01991 -0.01274 22 10 H 1S 0.03883 -0.01706 -0.03440 0.07758 0.00759 23 11 C 1S -0.02102 -0.00430 0.02367 0.00346 0.00421 24 1PX -0.00770 0.00048 0.01323 -0.00329 -0.02531 25 1PY 0.02388 0.00600 -0.02095 -0.00007 -0.00144 26 1PZ -0.00272 -0.00784 0.00324 0.00160 0.00861 27 12 H 1S -0.03160 -0.00797 0.03353 0.00247 0.00014 28 13 H 1S -0.02826 -0.00431 0.02080 0.00308 0.00669 29 14 C 1S -0.03934 -0.00582 0.02949 0.00421 0.00346 30 1PX 0.21623 0.02336 -0.17260 -0.02531 -0.00329 31 1PY -0.02922 -0.00579 0.02455 0.00141 0.00007 32 1PZ -0.08631 -0.01115 0.06743 0.00861 0.00161 33 15 H 1S 0.00248 -0.00098 -0.00104 0.00670 0.00308 34 16 H 1S 0.00865 0.00212 -0.00719 0.00015 0.00247 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.03121 0.98516 13 1PY -0.03047 0.00286 1.08813 14 1PZ 0.03544 0.02435 0.04795 1.07116 15 6 H 1S 0.55286 0.07323 -0.80670 -0.10564 0.86535 16 7 H 1S 0.55216 0.24650 0.30660 0.70778 -0.00634 17 8 C 1S -0.03375 -0.04136 -0.02948 0.01850 0.01343 18 1PX -0.04142 -0.22930 -0.07240 0.12796 0.01323 19 1PY 0.02944 0.07211 0.02697 -0.04451 -0.00995 20 1PZ 0.01852 0.12791 0.04466 -0.11506 -0.00218 21 9 H 1S 0.01343 0.01321 0.00996 -0.00218 0.00219 22 10 H 1S 0.00452 0.00085 0.01641 0.00242 0.00060 23 11 C 1S 0.01376 0.10905 0.04835 -0.06672 -0.00498 24 1PX -0.13459 -0.39976 -0.14934 0.22197 0.00257 25 1PY -0.01952 -0.08603 -0.01747 0.05004 -0.00106 26 1PZ 0.04806 0.17378 0.05807 -0.09424 -0.00025 27 12 H 1S -0.00044 0.02489 0.00041 -0.01252 0.00681 28 13 H 1S 0.00666 0.01389 0.00272 -0.01079 0.00619 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.00903 30 1PX 0.03245 0.00864 0.00737 0.01818 0.00545 31 1PY -0.00090 0.02250 0.01020 -0.01454 -0.01367 32 1PZ -0.01398 -0.00302 -0.00281 -0.00980 -0.00214 33 15 H 1S 0.00882 0.03338 0.01343 -0.01840 -0.00233 34 16 H 1S 0.00898 0.03440 0.01420 -0.02080 -0.00197 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00452 1.12397 18 1PX 0.00088 0.03117 0.98520 19 1PY -0.01641 0.03050 -0.00299 1.08813 20 1PZ 0.00241 0.03545 0.02440 -0.04792 1.07116 21 9 H 1S 0.00060 0.55287 0.07239 0.80677 -0.10563 22 10 H 1S 0.04883 0.55216 0.24690 -0.30638 0.70774 23 11 C 1S 0.00531 -0.00427 0.00869 0.00408 -0.01255 24 1PX -0.02223 0.03244 0.00868 -0.00737 0.01815 25 1PY 0.00134 0.00093 -0.02250 0.01016 0.01456 26 1PZ 0.01235 -0.01398 -0.00304 0.00281 -0.00978 27 12 H 1S 0.00608 0.00897 0.03440 -0.01416 -0.02079 28 13 H 1S 0.00105 0.00883 0.03344 -0.01340 -0.01843 29 14 C 1S -0.00851 0.01373 0.10902 -0.04820 -0.06668 30 1PX 0.05385 -0.13452 -0.39995 0.14888 0.22202 31 1PY -0.00732 0.01936 0.08560 -0.01722 -0.04980 32 1PZ -0.01925 0.04805 0.17389 -0.05790 -0.09428 33 15 H 1S 0.00253 0.00666 0.01388 -0.00270 -0.01079 34 16 H 1S 0.00585 -0.00043 0.02490 -0.00038 -0.01252 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85080 23 11 C 1S 0.00903 -0.00851 1.11900 24 1PX 0.00543 0.05381 0.01114 1.02284 25 1PY 0.01366 0.00737 -0.05837 -0.00965 1.02274 26 1PZ -0.00214 -0.01923 -0.00606 0.03901 0.00819 27 12 H 1S -0.00197 0.00585 0.55472 0.38410 -0.39828 28 13 H 1S -0.00233 0.00253 0.55444 -0.14399 -0.39669 29 14 C 1S -0.00498 0.00531 0.30558 -0.07424 0.49429 30 1PX 0.00256 -0.02223 -0.07373 0.66160 0.05249 31 1PY 0.00106 -0.00136 -0.49435 -0.05110 -0.64642 32 1PZ -0.00025 0.01234 0.03038 -0.22470 -0.02009 33 15 H 1S 0.00619 0.00106 -0.00745 0.01684 -0.01202 34 16 H 1S 0.00681 0.00608 -0.00972 0.01903 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59523 0.86255 28 13 H 1S -0.69510 -0.01059 0.85615 29 14 C 1S 0.03020 -0.00971 -0.00745 1.11900 30 1PX -0.22466 0.01902 0.01685 0.01108 1.02284 31 1PY 0.02009 0.01501 0.01203 0.05838 0.00965 32 1PZ 0.19350 -0.01897 0.00263 -0.00608 0.03902 33 15 H 1S 0.00265 0.07692 -0.02617 0.55444 -0.14461 34 16 H 1S -0.01896 -0.02606 0.07691 0.55474 0.38366 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00811 1.11572 33 15 H 1S 0.39633 -0.69518 0.85615 34 16 H 1S 0.39891 0.59508 -0.01058 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00958 3 1PY 0.00000 0.00000 0.99305 4 1PZ 0.00000 0.00000 0.00000 1.05069 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.00000 0.99312 8 1PZ 0.00000 0.00000 1.05072 9 3 H 1S 0.00000 0.00000 0.00000 0.86250 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.00000 0.98516 13 1PY 0.00000 0.00000 1.08813 14 1PZ 0.00000 0.00000 0.00000 1.07116 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98520 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00958 3 1PY 0.99305 4 1PZ 1.05069 5 2 C 1S 1.10057 6 1PX 1.00953 7 1PY 0.99312 8 1PZ 1.05072 9 3 H 1S 0.86250 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98516 13 1PY 1.08813 14 1PZ 1.07116 15 6 H 1S 0.86535 16 7 H 1S 0.85080 17 8 C 1S 1.12397 18 1PX 0.98520 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153927 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268418 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865346 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850797 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862554 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280334 0.000000 0.000000 15 H 0.000000 0.000000 0.856149 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153889 2 C -0.153927 3 H 0.137502 4 H 0.137504 5 C -0.268418 6 H 0.134654 7 H 0.149203 8 C -0.268452 9 H 0.134660 10 H 0.149205 11 C -0.280308 12 H 0.137446 13 H 0.143854 14 C -0.280334 15 H 0.143851 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016387 2 C -0.016424 5 C 0.015439 8 C 0.015413 11 C 0.000992 14 C 0.000967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0001 Z= 0.1477 Tot= 0.5520 N-N= 1.440471999573D+02 E-N=-2.461443935588D+02 KE=-2.102708471981D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952671 -0.971437 3 O -0.926216 -0.941261 4 O -0.805962 -0.818324 5 O -0.751843 -0.777570 6 O -0.656492 -0.680202 7 O -0.619261 -0.613089 8 O -0.588253 -0.586487 9 O -0.530472 -0.499586 10 O -0.512347 -0.489809 11 O -0.501742 -0.505150 12 O -0.462295 -0.453826 13 O -0.461046 -0.480585 14 O -0.440215 -0.447708 15 O -0.429247 -0.457709 16 O -0.327551 -0.360865 17 O -0.325327 -0.354730 18 V 0.017327 -0.260067 19 V 0.030663 -0.254566 20 V 0.098265 -0.218326 21 V 0.184948 -0.168039 22 V 0.193660 -0.188134 23 V 0.209699 -0.151705 24 V 0.210095 -0.237066 25 V 0.216293 -0.211595 26 V 0.218231 -0.178886 27 V 0.224919 -0.243712 28 V 0.229015 -0.244548 29 V 0.234957 -0.245854 30 V 0.238253 -0.189013 31 V 0.239730 -0.207081 32 V 0.244453 -0.201750 33 V 0.244616 -0.228606 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102708471981D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|HP814|01-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||TS||0,1|C,1.1291284341,-0.9027279833,-0.284 8222024|C,1.3576717902,0.4897202105,-0.293601015|H,1.6205853352,-1.512 3972505,-1.0425528145|H,2.0167234763,0.9009682214,-1.0577350051|C,0.60 60864139,1.3322056355,0.4995661379|H,0.6668940352,2.4062739458,0.38444 87172|H,0.238958705,1.023719378,1.4734743356|C,0.1493360967,-1.4509782 589,0.5171384615|H,-0.1367575727,-2.489400343,0.415274316|H,-0.0980173 712,-1.0293258543,1.4863968283|C,-1.3253202671,0.9155951203,-0.2537125 956|H,-1.7527101199,1.5539638112,0.5093687206|H,-1.0783353511,1.429046 6996,-1.1751171459|C,-1.5491644978,-0.4478780388,-0.2453603199|H,-1.48 0813788,-1.0243660602,-1.1600127294|H,-2.1567313188,-0.9070152333,0.52 43753107||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=4.609e- 009|RMSF=9.763e-006|Dipole=-0.2062246,0.0342867,0.0587665|PG=C01 [X(C6 H10)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 12:58:23 2016. 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: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\1\TS.chk" -- TS -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1291284341,-0.9027279833,-0.2848222024 C,0,1.3576717902,0.4897202105,-0.293601015 H,0,1.6205853352,-1.5123972505,-1.0425528145 H,0,2.0167234763,0.9009682214,-1.0577350051 C,0,0.6060864139,1.3322056355,0.4995661379 H,0,0.6668940352,2.4062739458,0.3844487172 H,0,0.238958705,1.023719378,1.4734743356 C,0,0.1493360967,-1.4509782589,0.5171384615 H,0,-0.1367575727,-2.489400343,0.415274316 H,0,-0.0980173712,-1.0293258543,1.4863968283 C,0,-1.3253202671,0.9155951203,-0.2537125956 H,0,-1.7527101199,1.5539638112,0.5093687206 H,0,-1.0783353511,1.4290466996,-1.1751171459 C,0,-1.5491644978,-0.4478780388,-0.2453603199 H,0,-1.480813788,-1.0243660602,-1.1600127294 H,0,-2.1567313188,-0.9070152333,0.5243753107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1146 calculate D2E/DX2 analytically ! ! R9 R(7,12) 2.2754 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(10,16) 2.2757 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3417 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7124 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.1412 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3422 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.7121 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.141 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.9561 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 121.7647 calculate D2E/DX2 analytically ! ! A9 A(2,5,11) 99.9305 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.364 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.065 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 87.4041 calculate D2E/DX2 analytically ! ! A13 A(5,7,12) 81.3539 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 120.9597 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 121.7648 calculate D2E/DX2 analytically ! ! A16 A(1,8,14) 99.921 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3668 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 102.0595 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 87.4028 calculate D2E/DX2 analytically ! ! A20 A(8,10,16) 81.3476 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 89.6171 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 90.0785 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.8909 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2019 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9005 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.6478 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 79.3811 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.8838 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 90.0763 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 89.6114 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6493 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.9052 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2018 calculate D2E/DX2 analytically ! ! A34 A(10,16,14) 79.3793 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.7387 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -169.7441 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -0.0027 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 170.2531 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -33.4792 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 59.6273 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 0.6957 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 156.9634 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -109.9301 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -170.264 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 33.4878 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,11) -59.6261 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -0.7065 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -156.9547 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,11) 109.9314 calculate D2E/DX2 analytically ! ! D17 D(2,5,7,12) -122.7446 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) 79.3574 calculate D2E/DX2 analytically ! ! D19 D(11,5,7,12) -22.6676 calculate D2E/DX2 analytically ! ! D20 D(2,5,11,12) 174.999 calculate D2E/DX2 analytically ! ! D21 D(2,5,11,13) -70.799 calculate D2E/DX2 analytically ! ! D22 D(2,5,11,14) 52.0615 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,12) -60.1515 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,13) 54.0504 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,14) 176.9109 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,12) 53.1927 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,13) 167.3946 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,14) -69.7449 calculate D2E/DX2 analytically ! ! D29 D(5,7,12,11) 49.9001 calculate D2E/DX2 analytically ! ! D30 D(1,8,10,16) 122.7366 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,16) -79.3469 calculate D2E/DX2 analytically ! ! D32 D(14,8,10,16) 22.6716 calculate D2E/DX2 analytically ! ! D33 D(1,8,14,11) -52.0824 calculate D2E/DX2 analytically ! ! D34 D(1,8,14,15) 70.7771 calculate D2E/DX2 analytically ! ! D35 D(1,8,14,16) -175.021 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,11) -176.9301 calculate D2E/DX2 analytically ! ! D37 D(9,8,14,15) -54.0706 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,16) 60.1313 calculate D2E/DX2 analytically ! ! D39 D(10,8,14,11) 69.7233 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,15) -167.4172 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,16) -53.2153 calculate D2E/DX2 analytically ! ! D42 D(8,10,16,14) -49.9219 calculate D2E/DX2 analytically ! ! D43 D(5,11,12,7) -22.845 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,7) -112.7589 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,7) 90.2664 calculate D2E/DX2 analytically ! ! D46 D(5,11,14,8) 0.0121 calculate D2E/DX2 analytically ! ! D47 D(5,11,14,15) -102.4598 calculate D2E/DX2 analytically ! ! D48 D(5,11,14,16) 102.023 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,8) -102.0086 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 155.5195 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0023 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,8) 102.4908 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0189 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -155.4983 calculate D2E/DX2 analytically ! ! D55 D(8,14,16,10) 22.849 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,10) -90.2513 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,10) 112.7581 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 1.129128 -0.902728 -0.284822 2 6 0 1.357672 0.489720 -0.293601 3 1 0 1.620585 -1.512397 -1.042553 4 1 0 2.016723 0.900968 -1.057735 5 6 0 0.606086 1.332206 0.499566 6 1 0 0.666894 2.406274 0.384449 7 1 0 0.238959 1.023719 1.473474 8 6 0 0.149336 -1.450978 0.517138 9 1 0 -0.136758 -2.489400 0.415274 10 1 0 -0.098017 -1.029326 1.486397 11 6 0 -1.325320 0.915595 -0.253713 12 1 0 -1.752710 1.553964 0.509369 13 1 0 -1.078335 1.429047 -1.175117 14 6 0 -1.549164 -0.447878 -0.245360 15 1 0 -1.480814 -1.024366 -1.160013 16 1 0 -2.156731 -0.907015 0.524375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411106 0.000000 3 H 1.089671 2.153724 0.000000 4 H 2.153727 1.089667 2.445708 0.000000 5 C 2.425648 1.379774 3.391033 2.145006 0.000000 6 H 3.407503 2.147115 4.278065 2.483521 1.081930 7 H 2.755941 2.158525 3.830297 3.095567 1.085561 8 C 1.379751 2.425631 2.144990 3.391020 2.820468 9 H 2.147122 3.407489 2.483556 4.278065 3.894046 10 H 2.158502 2.755889 3.095568 3.830244 2.654511 11 C 3.054764 2.716874 3.898176 3.437430 2.114551 12 H 3.869246 3.384058 4.815616 4.134108 2.369218 13 H 3.332071 2.755637 3.994226 3.141979 2.377229 14 C 2.716928 3.054687 3.437445 3.898063 2.892874 15 H 2.755459 3.331685 3.141759 3.993763 3.558481 16 H 3.384035 3.869236 4.133990 4.815558 3.556387 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894081 2.654569 0.000000 9 H 4.961293 3.688219 1.081918 0.000000 10 H 3.688187 2.080556 1.085558 1.811249 0.000000 11 C 2.568714 2.332774 2.893007 3.667999 2.883916 12 H 2.568369 2.275391 3.556335 4.355336 3.219624 13 H 2.536345 2.985731 3.558855 4.332452 3.753435 14 C 3.667937 2.883986 2.114833 2.568880 2.333001 15 H 4.332124 3.753335 2.377440 2.536600 2.985906 16 H 4.355494 3.219915 2.369366 2.568295 2.275686 11 12 13 14 15 11 C 0.000000 12 H 1.082806 0.000000 13 H 1.083338 1.818757 0.000000 14 C 1.381751 2.149050 2.146852 0.000000 15 H 2.146860 3.083593 2.486252 1.083328 0.000000 16 H 2.149087 2.493968 3.083569 1.082791 1.818735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260638 0.704881 -0.285066 2 6 0 -1.259821 -0.706225 -0.285101 3 1 0 -1.847055 1.221857 -1.044167 4 1 0 -1.845669 -1.223850 -1.044193 5 6 0 -0.378781 -1.410419 0.509666 6 1 0 -0.264550 -2.480782 0.400820 7 1 0 -0.063606 -1.040334 1.480308 8 6 0 -0.380468 1.410049 0.509761 9 1 0 -0.267302 2.480511 0.400902 10 1 0 -0.064802 1.040222 1.480338 11 6 0 1.456826 -0.690111 -0.253896 12 1 0 1.984710 -1.245784 0.510980 13 1 0 1.293679 -1.242579 -1.171383 14 6 0 1.456081 0.691640 -0.254106 15 1 0 1.292039 1.243673 -1.171684 16 1 0 1.983362 1.248183 0.510532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992164 3.8662151 2.4556841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.382261164654 1.332031472380 -0.538696966114 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 -2.380717394311 -1.334572608783 -0.538762473999 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 -3.490427180622 2.308975802655 -1.973188735781 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 -3.487809189340 -2.312742242228 -1.973239510472 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 C5 Shell 5 SP 6 bf 11 - 14 -0.715791905382 -2.665306078777 0.963129849865 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 H6 Shell 6 S 6 bf 15 - 15 -0.499926375766 -4.687998202820 0.757439965793 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 H7 Shell 7 S 6 bf 16 - 16 -0.120197321087 -1.965946630605 2.797376929265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.718980548607 2.664605885036 0.963309393411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.505127481826 4.687486270930 0.757594480143 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 -0.122457694311 1.965734364381 2.797433552874 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 2.753002330648 -1.304120097546 -0.479794482532 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.750557916159 -2.354191200449 0.965611728142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.444698992445 -2.348134427751 -2.213593133331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.751594696950 1.307009939934 -0.480191598721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.441600760745 2.350200728740 -2.214162738340 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 3.748011485738 2.358724463682 0.964765130246 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 144.0471999573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\1\TS.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) = 0.112860184264 A.U. after 2 cycles NFock= 1 Conv=0.26D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.00D-08 Max=2.17D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.78D-09 Max=7.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30409 -0.28776 -0.26959 0.18323 2 1PX 0.08922 0.01577 -0.08300 0.14977 -0.01613 3 1PY -0.06846 0.06938 -0.20472 0.20406 0.12108 4 1PZ 0.05899 -0.01164 -0.06470 0.17740 0.00867 5 2 C 1S 0.42077 -0.30393 0.28791 -0.26966 -0.18314 6 1PX 0.08915 0.01591 0.08323 0.15000 0.01591 7 1PY 0.06856 -0.06948 -0.20459 -0.20384 0.12119 8 1PZ 0.05900 -0.01160 0.06469 0.17737 -0.00875 9 3 H 1S 0.13872 -0.12366 -0.13516 -0.18304 0.11914 10 4 H 1S 0.13872 -0.12358 0.13522 -0.18308 -0.11906 11 5 C 1S 0.34937 -0.08917 0.47061 0.36865 -0.04141 12 1PX -0.04153 0.11786 -0.05606 0.05854 0.16480 13 1PY 0.09843 -0.03975 -0.01116 -0.08492 -0.02297 14 1PZ -0.05784 0.03545 -0.05756 0.12104 0.05065 15 6 H 1S 0.12146 -0.01622 0.22681 0.21651 0.00731 16 7 H 1S 0.16153 -0.00770 0.17525 0.23629 0.03391 17 8 C 1S 0.34935 -0.08947 -0.47055 0.36870 0.04127 18 1PX -0.04142 0.11781 0.05600 0.05841 -0.16475 19 1PY -0.09848 0.03988 -0.01110 0.08498 -0.02318 20 1PZ -0.05785 0.03549 0.05756 0.12102 -0.05069 21 9 H 1S 0.12144 -0.01636 -0.22680 0.21653 -0.00740 22 10 H 1S 0.16152 -0.00782 -0.17523 0.23629 -0.03399 23 11 C 1S 0.27705 0.50622 0.11919 -0.12791 0.40901 24 1PX -0.04597 0.04478 -0.03280 -0.05734 0.03714 25 1PY 0.06282 0.14402 -0.08524 -0.08322 -0.27841 26 1PZ 0.01255 -0.00512 0.01094 0.06221 -0.00317 27 12 H 1S 0.11321 0.21071 0.07925 -0.01899 0.28971 28 13 H 1S 0.11892 0.19666 0.08201 -0.05936 0.27196 29 14 C 1S 0.27702 0.50615 -0.11951 -0.12807 -0.40900 30 1PX -0.04589 0.04494 0.03284 -0.05742 -0.03678 31 1PY -0.06289 -0.14402 -0.08509 0.08306 -0.27847 32 1PZ 0.01256 -0.00509 -0.01091 0.06218 0.00323 33 15 H 1S 0.11892 0.19661 -0.08213 -0.05946 -0.27196 34 16 H 1S 0.11319 0.21066 -0.07939 -0.01909 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.28060 -0.00137 0.02505 -0.01989 0.01978 2 1PX 0.07054 0.13039 -0.20761 -0.18633 0.14034 3 1PY -0.16661 -0.29716 -0.03815 -0.28621 -0.05525 4 1PZ 0.11741 0.23166 -0.13230 -0.16009 0.07094 5 2 C 1S 0.28062 -0.00138 0.02507 -0.01989 0.01977 6 1PX -0.07036 0.13006 -0.20768 -0.18668 0.14018 7 1PY -0.16666 0.29730 0.03790 0.28600 0.05539 8 1PZ -0.11741 0.23168 -0.13229 -0.16009 0.07080 9 3 H 1S -0.25962 -0.24392 0.13828 0.04721 -0.10230 10 4 H 1S 0.25962 -0.24393 0.13829 0.04722 -0.10219 11 5 C 1S -0.23981 -0.06009 -0.00923 -0.00423 -0.02879 12 1PX -0.14994 0.01528 0.08314 0.24091 -0.00974 13 1PY 0.11910 0.34623 -0.09865 -0.04805 0.04891 14 1PZ -0.25303 0.15537 0.15886 0.30683 -0.14787 15 6 H 1S -0.18742 -0.26313 0.05768 0.03526 -0.03381 16 7 H 1S -0.24393 0.14805 0.10466 0.23685 -0.10533 17 8 C 1S 0.23980 -0.06011 -0.00922 -0.00421 -0.02875 18 1PX 0.14983 0.01566 0.08306 0.24085 -0.00976 19 1PY 0.11924 -0.34623 0.09877 0.04828 -0.04917 20 1PZ 0.25304 0.15535 0.15881 0.30686 -0.14780 21 9 H 1S 0.18741 -0.26314 0.05772 0.03526 -0.03397 22 10 H 1S 0.24394 0.14804 0.10462 0.23688 -0.10522 23 11 C 1S 0.14378 -0.01034 -0.00305 -0.02075 -0.02208 24 1PX 0.03192 -0.00567 0.20023 -0.10971 0.11605 25 1PY -0.09360 0.09576 -0.04448 -0.19086 -0.56132 26 1PZ -0.04971 0.13626 0.42620 -0.22199 0.02992 27 12 H 1S 0.07764 0.02116 0.28217 -0.07457 0.25518 28 13 H 1S 0.12472 -0.11914 -0.24209 0.19871 0.17011 29 14 C 1S -0.14377 -0.01033 -0.00304 -0.02073 -0.02209 30 1PX -0.03176 -0.00555 0.20021 -0.10994 0.11543 31 1PY -0.09370 -0.09572 0.04484 0.19068 0.56145 32 1PZ 0.04973 0.13624 0.42616 -0.22208 0.02982 33 15 H 1S -0.12473 -0.11910 -0.24208 0.19876 0.17004 34 16 H 1S -0.07766 0.02114 0.28216 -0.07457 0.25523 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.06367 -0.02312 -0.06557 -0.04694 -0.02030 2 1PX -0.14268 0.28490 0.25103 0.04203 0.14719 3 1PY 0.00393 -0.18469 -0.02507 0.38710 0.00560 4 1PZ -0.20139 -0.27601 0.20685 -0.19849 0.13741 5 2 C 1S 0.06367 -0.02308 0.06558 -0.04698 0.02025 6 1PX 0.14288 0.28434 -0.25134 0.04270 -0.14710 7 1PY 0.00419 0.18500 -0.02574 -0.38704 0.00516 8 1PZ 0.20131 -0.27633 -0.20655 -0.19836 -0.13767 9 3 H 1S 0.12691 -0.05464 -0.27256 0.22259 -0.16179 10 4 H 1S -0.12699 -0.05429 0.27270 0.22236 0.16198 11 5 C 1S 0.05073 0.00700 -0.05270 -0.00572 -0.01051 12 1PX -0.08773 0.31306 0.11361 0.07401 0.10601 13 1PY 0.48464 -0.04623 0.01155 0.32994 0.05711 14 1PZ 0.11755 -0.22614 0.29488 0.03719 0.23675 15 6 H 1S -0.34735 0.08497 -0.05391 -0.26966 -0.06268 16 7 H 1S 0.18664 -0.09120 0.20056 0.15836 0.18457 17 8 C 1S -0.05074 0.00706 0.05267 -0.00575 0.01051 18 1PX 0.08731 0.31282 -0.11400 0.07444 -0.10589 19 1PY 0.48472 0.04642 0.01128 -0.32990 0.05668 20 1PZ -0.11770 -0.22637 -0.29462 0.03755 -0.23673 21 9 H 1S 0.34735 0.08491 0.05371 -0.26973 0.06244 22 10 H 1S -0.18672 -0.09131 -0.20042 0.15863 -0.18441 23 11 C 1S 0.02235 -0.01003 -0.00108 -0.00356 -0.00034 24 1PX 0.00023 -0.30322 0.11926 -0.16831 -0.15862 25 1PY -0.00369 0.03397 0.00189 -0.10876 0.00081 26 1PZ 0.04548 0.18974 0.26968 0.04941 -0.37579 27 12 H 1S 0.03502 -0.02485 0.20543 0.00894 -0.28243 28 13 H 1S -0.02441 -0.09185 -0.19968 0.03123 0.27945 29 14 C 1S -0.02238 -0.01004 0.00109 -0.00357 0.00033 30 1PX -0.00032 -0.30329 -0.11904 -0.16849 0.15845 31 1PY -0.00338 -0.03425 0.00178 0.10859 0.00112 32 1PZ -0.04543 0.18937 -0.26990 0.04914 0.37582 33 15 H 1S 0.02450 -0.09152 0.19984 0.03143 -0.27946 34 16 H 1S -0.03491 -0.02513 -0.20541 0.00877 0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.00043 -0.00638 0.00424 0.01679 -0.05369 2 1PX 0.20911 0.34031 -0.22858 -0.34392 0.30368 3 1PY -0.03530 -0.02139 0.04721 0.00914 -0.00271 4 1PZ -0.25630 -0.29476 0.20872 0.29274 -0.29849 5 2 C 1S -0.00053 -0.00638 0.00426 -0.01678 0.05369 6 1PX -0.20400 0.34333 -0.22919 0.34341 -0.30368 7 1PY -0.03527 0.02232 -0.04751 0.00945 -0.00308 8 1PZ 0.25191 -0.29852 0.20929 -0.29230 0.29854 9 3 H 1S 0.05381 0.00625 0.03357 -0.01095 0.00102 10 4 H 1S -0.05368 0.00704 0.03354 0.01102 -0.00100 11 5 C 1S -0.05724 0.04489 0.08131 0.01831 0.04930 12 1PX -0.46761 0.03860 0.47973 -0.02968 0.34799 13 1PY -0.16005 0.03942 0.14496 0.00658 0.09844 14 1PZ 0.26465 0.04060 -0.28360 0.02119 -0.17991 15 6 H 1S 0.04126 -0.00901 -0.00711 0.00185 0.02128 16 7 H 1S -0.00589 0.09711 -0.01211 0.07276 -0.01734 17 8 C 1S 0.05785 0.04403 0.08131 -0.01812 -0.04923 18 1PX 0.46837 0.03180 0.47990 0.03075 -0.34797 19 1PY -0.16014 -0.03705 -0.14447 0.00628 0.09802 20 1PZ -0.26406 0.04445 -0.28361 -0.02182 0.17986 21 9 H 1S -0.04140 -0.00842 -0.00708 -0.00186 -0.02130 22 10 H 1S 0.00735 0.09698 -0.01195 -0.07276 0.01734 23 11 C 1S 0.02499 -0.07534 -0.04530 -0.07020 -0.05852 24 1PX 0.22148 0.47561 0.21355 0.48732 0.34851 25 1PY -0.02186 0.10043 0.04219 0.07060 0.05653 26 1PZ -0.11031 -0.18492 -0.09061 -0.19706 -0.14647 27 12 H 1S 0.05212 -0.01044 -0.04860 0.04301 -0.00081 28 13 H 1S 0.07553 -0.02407 -0.04280 0.03126 0.00196 29 14 C 1S -0.02610 -0.07492 -0.04544 0.07006 0.05847 30 1PX -0.21450 0.47892 0.21475 -0.48693 -0.34846 31 1PY -0.02353 -0.09961 -0.04213 0.07001 0.05614 32 1PZ 0.10762 -0.18661 -0.09112 0.19693 0.14649 33 15 H 1S -0.07582 -0.02293 -0.04269 -0.03131 -0.00195 34 16 H 1S -0.05227 -0.00972 -0.04851 -0.04312 0.00076 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 -0.14342 0.07209 0.00633 0.02403 -0.24179 2 1PX 0.05678 0.29662 0.00665 0.00114 -0.07212 3 1PY 0.56924 0.06250 -0.03696 0.01740 -0.15080 4 1PZ 0.04735 0.29521 -0.00631 0.00461 -0.06965 5 2 C 1S 0.14337 0.07219 -0.00616 0.02408 -0.24218 6 1PX -0.05754 0.29673 -0.00658 0.00119 -0.07247 7 1PY 0.56921 -0.06202 -0.03710 -0.01702 0.15059 8 1PZ -0.04740 0.29518 0.00637 0.00454 -0.06976 9 3 H 1S -0.11080 0.31075 0.01444 -0.02080 0.16605 10 4 H 1S 0.11074 0.31075 -0.01456 -0.02068 0.16614 11 5 C 1S 0.03958 -0.14402 -0.02930 -0.01850 0.14543 12 1PX -0.13021 0.22025 0.00111 0.00920 -0.10970 13 1PY 0.22588 -0.08912 0.00181 -0.03994 0.40401 14 1PZ -0.02706 0.31193 -0.00558 -0.01829 0.07983 15 6 H 1S 0.24694 0.04561 0.02652 -0.02834 0.29825 16 7 H 1S -0.07517 -0.20591 0.01969 0.03852 -0.28603 17 8 C 1S -0.03953 -0.14400 0.02909 -0.01877 0.14524 18 1PX 0.12990 0.22015 -0.00103 0.00918 -0.10910 19 1PY 0.22594 0.08940 0.00207 0.03991 -0.40401 20 1PZ 0.02698 0.31190 0.00542 -0.01827 0.07999 21 9 H 1S -0.24690 0.04552 -0.02664 -0.02807 0.29830 22 10 H 1S 0.07520 -0.20587 -0.01936 0.03863 -0.28605 23 11 C 1S 0.01087 0.00309 0.20502 -0.02584 0.01620 24 1PX -0.00025 -0.01142 -0.06930 -0.17185 -0.00042 25 1PY 0.02359 -0.00189 0.62757 0.01833 -0.01626 26 1PZ 0.00049 -0.00453 0.02416 -0.39950 -0.04764 27 12 H 1S 0.00908 0.00536 0.16735 0.41171 0.02788 28 13 H 1S 0.00330 -0.00746 0.16506 -0.36653 -0.06330 29 14 C 1S -0.01088 0.00309 -0.20532 -0.02399 0.01617 30 1PX 0.00023 -0.01143 0.06703 -0.17250 -0.00052 31 1PY 0.02359 0.00183 0.62739 -0.02427 0.01613 32 1PZ -0.00049 -0.00453 -0.02794 -0.39912 -0.04764 33 15 H 1S -0.00328 -0.00745 -0.16828 -0.36497 -0.06323 34 16 H 1S -0.00908 0.00538 -0.16356 0.41311 0.02797 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.35225 -0.34041 -0.00639 -0.07372 0.15156 2 1PX 0.24870 0.13153 -0.05828 0.04252 0.07877 3 1PY 0.03137 0.05533 -0.03318 -0.00465 -0.28431 4 1PZ 0.17400 0.15564 -0.08051 0.07035 0.10159 5 2 C 1S -0.35210 0.34027 -0.00620 0.07383 -0.15123 6 1PX -0.24864 -0.13160 -0.05834 -0.04250 -0.07851 7 1PY 0.03101 0.05529 0.03321 -0.00480 -0.28464 8 1PZ -0.17389 -0.15561 -0.08057 -0.07036 -0.10172 9 3 H 1S -0.04817 0.39986 -0.05169 0.11414 0.11009 10 4 H 1S 0.04815 -0.39972 -0.05184 -0.11426 -0.11051 11 5 C 1S 0.21328 -0.16691 0.39969 0.00821 -0.18660 12 1PX -0.23196 -0.01925 0.04589 -0.01074 -0.05100 13 1PY 0.03841 -0.11577 -0.14268 -0.01538 0.36973 14 1PZ -0.34146 -0.15118 0.14483 0.01119 0.00790 15 6 H 1S -0.14866 -0.00132 -0.38445 -0.00006 0.43424 16 7 H 1S 0.20159 0.31413 -0.32122 0.00311 0.02460 17 8 C 1S -0.21337 0.16688 0.39967 -0.00841 0.18660 18 1PX 0.23200 0.01931 0.04577 0.01076 0.05077 19 1PY 0.03898 -0.11591 0.14259 -0.01540 0.36978 20 1PZ 0.34144 0.15109 0.14482 -0.01120 -0.00767 21 9 H 1S 0.14841 0.00147 -0.38434 0.00024 -0.43424 22 10 H 1S -0.20142 -0.31409 -0.32125 -0.00297 -0.02478 23 11 C 1S 0.00712 -0.08896 0.09929 0.47084 -0.02674 24 1PX 0.01920 -0.03850 0.02257 0.13204 0.00500 25 1PY 0.00769 -0.02376 -0.06783 0.03111 -0.04029 26 1PZ -0.00273 -0.01450 -0.01958 0.06234 0.02914 27 12 H 1S -0.00312 0.07166 -0.07824 -0.40782 -0.02329 28 13 H 1S -0.00435 0.03598 -0.10355 -0.25306 0.01881 29 14 C 1S -0.00715 0.08892 0.09912 -0.47071 0.02682 30 1PX -0.01918 0.03852 0.02246 -0.13203 -0.00496 31 1PY 0.00764 -0.02374 0.06801 0.03104 -0.04024 32 1PZ 0.00281 0.01454 -0.01956 -0.06238 -0.02916 33 15 H 1S 0.00446 -0.03591 -0.10348 0.25289 -0.01891 34 16 H 1S 0.00308 -0.07165 -0.07822 0.40770 0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29813 -0.01256 0.01761 -0.06274 2 1PX 0.06822 -0.01053 -0.03846 0.19801 3 1PY -0.24355 0.02378 0.01479 -0.05194 4 1PZ 0.12825 -0.01416 -0.02854 0.26131 5 2 C 1S -0.29828 0.01272 0.01751 0.06278 6 1PX 0.06791 0.01009 -0.03859 -0.19794 7 1PY 0.24335 0.02365 -0.01511 -0.05217 8 1PZ 0.12819 0.01385 -0.02875 -0.26130 9 3 H 1S 0.39643 -0.01121 -0.05121 0.28375 10 4 H 1S 0.39637 0.01068 -0.05141 -0.28377 11 5 C 1S 0.09232 -0.00059 0.10175 0.31164 12 1PX -0.12655 0.00490 0.04616 0.02338 13 1PY -0.14310 -0.02433 0.01142 0.08960 14 1PZ -0.22869 -0.01014 0.05698 0.17360 15 6 H 1S -0.19895 -0.02474 -0.06154 -0.10419 16 7 H 1S 0.17197 0.01527 -0.12846 -0.38432 17 8 C 1S 0.09247 0.00174 0.10169 -0.31172 18 1PX -0.12668 -0.00438 0.04621 -0.02350 19 1PY 0.14333 -0.02444 -0.01109 0.08961 20 1PZ -0.22879 0.01073 0.05682 -0.17360 21 9 H 1S -0.19937 0.02402 -0.06181 0.10422 22 10 H 1S 0.17206 -0.01667 -0.12821 0.38440 23 11 C 1S -0.04497 -0.10959 -0.35854 -0.06475 24 1PX -0.00378 0.16366 -0.05332 0.01036 25 1PY 0.03317 -0.00366 0.27290 0.01617 26 1PZ 0.00747 0.45139 0.04504 -0.00113 27 12 H 1S 0.04073 -0.26920 0.33277 0.05591 28 13 H 1S 0.04554 0.42832 0.37186 0.05666 29 14 C 1S -0.04512 0.10571 -0.35987 0.06478 30 1PX -0.00377 -0.16431 -0.05126 -0.01038 31 1PY -0.03321 -0.00693 -0.27297 0.01619 32 1PZ 0.00746 -0.45092 0.04996 0.00111 33 15 H 1S 0.04565 -0.42436 0.37660 -0.05671 34 16 H 1S 0.04088 0.27284 0.33006 -0.05593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05280 1.00958 3 1PY 0.02896 -0.02692 0.99305 4 1PZ -0.03461 0.00525 -0.02304 1.05069 5 2 C 1S 0.28490 -0.01632 -0.48758 0.03088 1.10057 6 1PX -0.01687 0.36985 0.01418 -0.24247 -0.05277 7 1PY 0.48755 -0.01300 -0.64804 0.01635 -0.02902 8 1PZ 0.03090 -0.24247 -0.01668 0.31149 -0.03461 9 3 H 1S 0.56720 -0.42569 0.37983 -0.56414 -0.01954 10 4 H 1S -0.01954 0.00765 0.01995 -0.01001 0.56720 11 5 C 1S -0.00276 0.00708 0.00748 -0.01580 0.29852 12 1PX 0.00242 0.00221 -0.02567 0.02080 -0.33417 13 1PY -0.01311 0.01875 0.01552 -0.00112 0.25592 14 1PZ -0.00890 0.01477 -0.00068 -0.01488 -0.27035 15 6 H 1S 0.04892 -0.00304 -0.06705 0.00971 -0.01343 16 7 H 1S -0.01653 0.03882 0.01710 -0.03440 0.00167 17 8 C 1S 0.29854 0.36395 0.23904 0.25179 -0.00276 18 1PX -0.33387 0.19679 -0.30646 -0.62755 0.00241 19 1PY -0.25628 -0.34398 -0.06686 -0.12807 0.01311 20 1PZ -0.27038 -0.51647 -0.18107 0.07678 -0.00891 21 9 H 1S -0.01343 -0.01603 -0.00253 -0.00267 0.04892 22 10 H 1S 0.00167 -0.02993 -0.00608 0.00069 -0.01653 23 11 C 1S -0.00625 -0.03935 0.00577 0.02949 -0.00181 24 1PX 0.01330 0.21616 -0.02308 -0.17250 0.00221 25 1PY 0.00013 0.02944 -0.00578 -0.02471 0.00068 26 1PZ -0.00548 -0.08626 0.01104 0.06738 0.00571 27 12 H 1S 0.00203 0.00866 -0.00211 -0.00720 0.00802 28 13 H 1S 0.00161 0.00248 0.00099 -0.00104 0.00072 29 14 C 1S -0.00181 -0.02101 0.00428 0.02366 -0.00625 30 1PX 0.00221 -0.00768 -0.00050 0.01321 0.01330 31 1PY -0.00068 -0.02388 0.00597 0.02096 -0.00011 32 1PZ 0.00571 -0.00273 0.00784 0.00324 -0.00548 33 15 H 1S 0.00072 -0.02822 0.00427 0.02076 0.00161 34 16 H 1S 0.00801 -0.03162 0.00793 0.03352 0.00204 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.02694 0.99312 8 1PZ 0.00521 0.02303 1.05072 9 3 H 1S 0.00767 -0.01994 -0.01001 0.86250 10 4 H 1S -0.42527 -0.38030 -0.56414 -0.01510 0.86250 11 5 C 1S 0.36426 -0.23861 0.25172 0.03981 -0.01270 12 1PX 0.19597 0.30679 -0.62768 -0.05914 0.01420 13 1PY 0.34429 -0.06613 0.12736 0.02664 -0.00701 14 1PZ -0.51663 0.18045 0.07680 -0.02001 0.02011 15 6 H 1S -0.01604 0.00250 -0.00266 -0.01274 -0.01991 16 7 H 1S -0.02994 0.00605 0.00069 0.00759 0.07758 17 8 C 1S 0.00709 -0.00748 -0.01580 -0.01270 0.03982 18 1PX 0.00220 0.02565 0.02080 0.01419 -0.05910 19 1PY -0.01877 0.01552 0.00114 0.00702 -0.02671 20 1PZ 0.01477 0.00070 -0.01489 0.02011 -0.02001 21 9 H 1S -0.00313 0.06705 0.00972 -0.01991 -0.01274 22 10 H 1S 0.03883 -0.01706 -0.03440 0.07758 0.00759 23 11 C 1S -0.02102 -0.00430 0.02367 0.00346 0.00421 24 1PX -0.00770 0.00048 0.01323 -0.00329 -0.02531 25 1PY 0.02388 0.00600 -0.02095 -0.00007 -0.00144 26 1PZ -0.00272 -0.00784 0.00324 0.00160 0.00861 27 12 H 1S -0.03160 -0.00797 0.03353 0.00247 0.00014 28 13 H 1S -0.02826 -0.00431 0.02080 0.00308 0.00669 29 14 C 1S -0.03934 -0.00582 0.02949 0.00421 0.00346 30 1PX 0.21623 0.02336 -0.17260 -0.02531 -0.00329 31 1PY -0.02922 -0.00579 0.02455 0.00141 0.00007 32 1PZ -0.08631 -0.01115 0.06743 0.00861 0.00161 33 15 H 1S 0.00248 -0.00098 -0.00104 0.00670 0.00308 34 16 H 1S 0.00865 0.00212 -0.00719 0.00015 0.00247 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.03121 0.98516 13 1PY -0.03047 0.00286 1.08813 14 1PZ 0.03544 0.02435 0.04795 1.07116 15 6 H 1S 0.55286 0.07323 -0.80670 -0.10564 0.86535 16 7 H 1S 0.55216 0.24650 0.30660 0.70778 -0.00634 17 8 C 1S -0.03375 -0.04136 -0.02948 0.01850 0.01343 18 1PX -0.04142 -0.22930 -0.07240 0.12796 0.01323 19 1PY 0.02944 0.07211 0.02697 -0.04451 -0.00995 20 1PZ 0.01852 0.12791 0.04466 -0.11506 -0.00218 21 9 H 1S 0.01343 0.01321 0.00996 -0.00218 0.00219 22 10 H 1S 0.00452 0.00085 0.01641 0.00242 0.00060 23 11 C 1S 0.01376 0.10905 0.04835 -0.06672 -0.00498 24 1PX -0.13459 -0.39976 -0.14934 0.22197 0.00257 25 1PY -0.01952 -0.08603 -0.01747 0.05004 -0.00106 26 1PZ 0.04806 0.17378 0.05807 -0.09424 -0.00025 27 12 H 1S -0.00044 0.02489 0.00041 -0.01252 0.00681 28 13 H 1S 0.00666 0.01389 0.00272 -0.01079 0.00619 29 14 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.00903 30 1PX 0.03245 0.00864 0.00737 0.01818 0.00545 31 1PY -0.00090 0.02250 0.01020 -0.01454 -0.01367 32 1PZ -0.01398 -0.00302 -0.00281 -0.00980 -0.00214 33 15 H 1S 0.00882 0.03338 0.01343 -0.01840 -0.00233 34 16 H 1S 0.00898 0.03440 0.01420 -0.02080 -0.00197 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00452 1.12397 18 1PX 0.00088 0.03117 0.98520 19 1PY -0.01641 0.03050 -0.00299 1.08813 20 1PZ 0.00241 0.03545 0.02440 -0.04792 1.07116 21 9 H 1S 0.00060 0.55287 0.07239 0.80677 -0.10563 22 10 H 1S 0.04883 0.55216 0.24690 -0.30638 0.70774 23 11 C 1S 0.00531 -0.00427 0.00869 0.00408 -0.01255 24 1PX -0.02223 0.03244 0.00868 -0.00737 0.01815 25 1PY 0.00134 0.00093 -0.02250 0.01016 0.01456 26 1PZ 0.01235 -0.01398 -0.00304 0.00281 -0.00978 27 12 H 1S 0.00608 0.00897 0.03440 -0.01416 -0.02079 28 13 H 1S 0.00105 0.00883 0.03344 -0.01340 -0.01843 29 14 C 1S -0.00851 0.01373 0.10902 -0.04820 -0.06668 30 1PX 0.05385 -0.13452 -0.39995 0.14888 0.22202 31 1PY -0.00732 0.01936 0.08560 -0.01722 -0.04980 32 1PZ -0.01925 0.04805 0.17389 -0.05790 -0.09428 33 15 H 1S 0.00253 0.00666 0.01388 -0.00270 -0.01079 34 16 H 1S 0.00585 -0.00043 0.02490 -0.00038 -0.01252 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85080 23 11 C 1S 0.00903 -0.00851 1.11900 24 1PX 0.00543 0.05381 0.01114 1.02284 25 1PY 0.01366 0.00737 -0.05837 -0.00965 1.02274 26 1PZ -0.00214 -0.01923 -0.00606 0.03901 0.00819 27 12 H 1S -0.00197 0.00585 0.55472 0.38410 -0.39828 28 13 H 1S -0.00233 0.00253 0.55444 -0.14399 -0.39669 29 14 C 1S -0.00498 0.00531 0.30558 -0.07424 0.49429 30 1PX 0.00256 -0.02223 -0.07373 0.66160 0.05249 31 1PY 0.00106 -0.00136 -0.49435 -0.05110 -0.64642 32 1PZ -0.00025 0.01234 0.03038 -0.22470 -0.02009 33 15 H 1S 0.00619 0.00106 -0.00745 0.01684 -0.01202 34 16 H 1S 0.00681 0.00608 -0.00972 0.01903 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59523 0.86255 28 13 H 1S -0.69510 -0.01059 0.85615 29 14 C 1S 0.03020 -0.00971 -0.00745 1.11900 30 1PX -0.22466 0.01902 0.01685 0.01108 1.02284 31 1PY 0.02009 0.01501 0.01203 0.05838 0.00965 32 1PZ 0.19350 -0.01897 0.00263 -0.00608 0.03902 33 15 H 1S 0.00265 0.07692 -0.02617 0.55444 -0.14461 34 16 H 1S -0.01896 -0.02606 0.07691 0.55474 0.38366 31 32 33 34 31 1PY 1.02276 32 1PZ -0.00811 1.11572 33 15 H 1S 0.39633 -0.69518 0.85615 34 16 H 1S 0.39891 0.59508 -0.01058 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00958 3 1PY 0.00000 0.00000 0.99305 4 1PZ 0.00000 0.00000 0.00000 1.05069 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.00000 0.99312 8 1PZ 0.00000 0.00000 1.05072 9 3 H 1S 0.00000 0.00000 0.00000 0.86250 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98520 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00958 3 1PY 0.99305 4 1PZ 1.05069 5 2 C 1S 1.10057 6 1PX 1.00953 7 1PY 0.99312 8 1PZ 1.05072 9 3 H 1S 0.86250 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98516 13 1PY 1.08813 14 1PZ 1.07116 15 6 H 1S 0.86535 16 7 H 1S 0.85080 17 8 C 1S 1.12397 18 1PX 0.98520 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02274 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02284 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153889 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153927 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862496 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268418 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865346 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850797 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862554 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280334 0.000000 0.000000 15 H 0.000000 0.000000 0.856149 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153889 2 C -0.153927 3 H 0.137502 4 H 0.137504 5 C -0.268418 6 H 0.134654 7 H 0.149203 8 C -0.268452 9 H 0.134660 10 H 0.149205 11 C -0.280308 12 H 0.137446 13 H 0.143854 14 C -0.280334 15 H 0.143851 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016387 2 C -0.016424 5 C 0.015439 8 C 0.015413 11 C 0.000992 14 C 0.000967 APT charges: 1 1 C -0.194315 2 C -0.194424 3 H 0.154264 4 H 0.154281 5 C -0.219682 6 H 0.154918 7 H 0.122223 8 C -0.219760 9 H 0.154908 10 H 0.122232 11 C -0.303747 12 H 0.150687 13 H 0.135701 14 C -0.303750 15 H 0.135688 16 H 0.150700 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040051 2 C -0.040143 5 C 0.057459 8 C 0.057381 11 C -0.017359 14 C -0.017362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0001 Z= 0.1477 Tot= 0.5520 N-N= 1.440471999573D+02 E-N=-2.461443935580D+02 KE=-2.102708471995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952671 -0.971437 3 O -0.926216 -0.941261 4 O -0.805962 -0.818324 5 O -0.751843 -0.777570 6 O -0.656492 -0.680202 7 O -0.619261 -0.613089 8 O -0.588253 -0.586487 9 O -0.530472 -0.499586 10 O -0.512347 -0.489809 11 O -0.501742 -0.505150 12 O -0.462295 -0.453826 13 O -0.461046 -0.480585 14 O -0.440215 -0.447708 15 O -0.429247 -0.457709 16 O -0.327551 -0.360865 17 O -0.325327 -0.354730 18 V 0.017327 -0.260067 19 V 0.030663 -0.254566 20 V 0.098265 -0.218326 21 V 0.184948 -0.168039 22 V 0.193660 -0.188134 23 V 0.209699 -0.151705 24 V 0.210095 -0.237066 25 V 0.216293 -0.211595 26 V 0.218231 -0.178886 27 V 0.224919 -0.243712 28 V 0.229015 -0.244548 29 V 0.234957 -0.245854 30 V 0.238253 -0.189013 31 V 0.239730 -0.207081 32 V 0.244453 -0.201750 33 V 0.244616 -0.228606 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102708471995D+01 Exact polarizability: 62.765 -0.002 67.154 6.712 0.005 33.559 Approx polarizability: 52.483 -0.003 60.148 7.640 0.005 24.971 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 --- -948.8946 -1.7344 -0.9223 -0.2299 -0.0063 3.0400 Low frequencies --- 3.1616 145.0335 200.5151 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5123418 4.9026862 3.6311196 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 -- -948.8946 145.0334 200.5151 Red. masses -- 6.8312 2.0454 4.7277 Frc consts -- 3.6239 0.0253 0.1120 IR Inten -- 15.7255 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 2 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 3 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 4 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 5 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 6 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 7 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.11 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 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 13 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 14 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 16 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3076 355.0782 406.8775 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4117 0.6348 1.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 2 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 3 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 4 1 -0.33 0.04 0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 5 6 0.03 -0.07 -0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 6 1 0.03 -0.06 -0.35 0.09 0.21 0.26 0.06 0.00 0.09 7 1 0.13 -0.22 -0.14 0.02 0.47 -0.07 -0.28 0.02 0.13 8 6 0.03 0.07 -0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 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 0.29 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 1 0.03 0.01 0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 13 1 0.20 0.00 0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 14 6 0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 -0.02 15 1 0.20 0.00 0.06 0.09 0.01 0.01 0.18 0.06 -0.01 16 1 0.03 -0.01 0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4124 592.4215 662.0288 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5559 3.2347 6.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 2 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 3 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 4 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 5 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 6 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 7 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 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 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9644 796.7936 863.1694 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7673 0.0022 9.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 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 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 4 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 5 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 6 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 7 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 8 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 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 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9469 924.2076 927.0156 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9212 26.7611 0.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 2 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 3 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 4 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 5 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 6 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 7 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.32 -0.02 0.06 0.45 -0.03 -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 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 16 17 18 A A A Frequencies -- 954.6950 973.5298 1035.6174 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4572 2.0789 0.7663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 2 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 3 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 4 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 5 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 6 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 7 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 8 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 9 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 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 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 13 1 0.20 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8493 1092.2891 1092.6805 Red. masses -- 1.4825 1.2143 1.3304 Frc consts -- 0.9590 0.8536 0.9359 IR Inten -- 10.1447 110.4505 2.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 0.01 -0.03 0.01 -0.02 0.00 2 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 -0.01 0.01 3 1 0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 -0.04 4 1 -0.04 -0.20 0.06 0.00 -0.06 0.01 0.00 -0.07 0.04 5 6 -0.01 0.10 0.04 -0.05 -0.01 0.04 0.07 0.04 -0.04 6 1 -0.39 0.05 -0.28 0.22 0.04 -0.14 -0.34 -0.03 0.11 7 1 0.15 -0.31 0.10 0.30 0.04 -0.10 -0.35 -0.14 0.16 8 6 0.01 0.10 -0.04 -0.06 0.02 0.05 -0.06 0.03 0.03 9 1 0.39 0.05 0.28 0.28 -0.04 -0.16 0.29 -0.03 -0.08 10 1 -0.15 -0.31 -0.10 0.36 -0.06 -0.12 0.29 -0.13 -0.14 11 6 -0.03 0.00 0.01 -0.04 -0.01 0.02 0.09 0.01 -0.02 12 1 0.13 0.02 -0.08 0.28 0.07 -0.15 -0.29 -0.10 0.15 13 1 0.20 0.04 -0.05 0.33 0.08 -0.10 -0.38 -0.02 0.08 14 6 0.03 0.00 -0.01 -0.05 0.01 0.02 -0.08 0.01 0.02 15 1 -0.20 0.04 0.05 0.39 -0.08 -0.11 0.31 0.00 -0.06 16 1 -0.13 0.02 0.08 0.33 -0.08 -0.17 0.23 -0.08 -0.12 22 23 24 A A A Frequencies -- 1132.4162 1176.4512 1247.8506 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3242 3.2352 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 3 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 4 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 5 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 6 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 7 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 8 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 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 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0821 1306.1339 1324.1628 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1903 0.3245 23.8944 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.01 0.00 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 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 4 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 7 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 8 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.16 -0.01 -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 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 13 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.29 28 29 30 A A A Frequencies -- 1328.2357 1388.7179 1443.9883 Red. masses -- 1.1035 2.1699 3.9005 Frc consts -- 1.1471 2.4656 4.7917 IR Inten -- 9.6684 15.5361 1.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 2 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 0.05 -0.21 0.04 3 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 4 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 5 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 6 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 7 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 8 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 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 0.26 0.03 12 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9288 1609.7531 2704.6647 Red. masses -- 8.9513 7.0487 1.0872 Frc consts -- 13.6016 10.7616 4.6858 IR Inten -- 1.5997 0.1670 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 3 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 4 1 0.01 0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 5 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 6 1 0.05 -0.10 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 7 1 0.11 0.14 0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 8 6 0.12 0.15 0.13 -0.20 -0.19 -0.20 0.00 0.01 -0.01 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 0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 -0.01 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.01 0.06 0.26 0.39 14 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 16 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7056 2711.7413 2735.7902 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4459 10.0142 86.9621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 -0.01 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 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 4 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 5 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 7 1 0.18 0.16 0.53 0.16 0.16 0.48 -0.01 -0.01 -0.03 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 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 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.04 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0788 2758.4365 2762.5918 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9018 90.7996 28.1815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 3 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.01 -0.01 0.02 4 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 5 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 6 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 7 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 8 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 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 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7522 2771.6702 2774.1379 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0554 24.7724 140.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 4 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 5 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 6 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 7 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.18 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 9 1 0.01 0.10 -0.01 -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 1 -0.07 0.07 -0.11 -0.13 0.13 -0.18 0.21 -0.22 0.31 13 1 0.03 0.10 0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 14 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.17 0.04 -0.11 0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 -0.21 -0.22 -0.31 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24151 466.79793 734.92400 X 0.99964 -0.00022 0.02685 Y 0.00022 1.00000 0.00001 Z -0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39922 3.86622 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09349 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.67 288.50 391.79 510.88 585.41 (Kelvin) 672.50 852.36 952.51 1025.80 1146.41 1241.91 1291.94 1329.73 1333.77 1373.59 1400.69 1490.02 1507.62 1571.56 1572.12 1629.29 1692.65 1795.38 1867.65 1879.23 1905.17 1911.03 1998.05 2077.57 2310.57 2316.07 3891.40 3897.22 3901.59 3936.19 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 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 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 0.129097D-45 -45.889082 -105.663517 Total V=0 0.357099D+14 13.552789 31.206449 Vib (Bot) 0.328903D-58 -58.482932 -134.661927 Vib (Bot) 1 0.140006D+01 0.146146 0.336513 Vib (Bot) 2 0.994219D+00 -0.002518 -0.005797 Vib (Bot) 3 0.708880D+00 -0.149427 -0.344069 Vib (Bot) 4 0.517882D+00 -0.285769 -0.658008 Vib (Bot) 5 0.435843D+00 -0.360670 -0.830474 Vib (Bot) 6 0.361654D+00 -0.441707 -1.017068 Vib (Bot) 7 0.254012D+00 -0.595145 -1.370372 Vib (V=0) 0.909786D+01 0.958939 2.208040 Vib (V=0) 1 0.198666D+01 0.298124 0.686455 Vib (V=0) 2 0.161287D+01 0.207598 0.478013 Vib (V=0) 3 0.136747D+01 0.135919 0.312965 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116329D+01 0.065689 0.151256 Vib (V=0) 6 0.111708D+01 0.048086 0.110722 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 0.134293D+06 5.128052 11.807776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013507 0.000020087 -0.000016972 2 6 0.000000941 -0.000018169 -0.000009009 3 1 0.000002215 -0.000000324 0.000001345 4 1 0.000001232 -0.000000068 0.000000696 5 6 -0.000008250 0.000010317 0.000007716 6 1 -0.000003196 -0.000001051 -0.000001446 7 1 -0.000001686 -0.000002348 -0.000000833 8 6 -0.000030226 -0.000003362 0.000006199 9 1 0.000001762 -0.000002157 0.000001586 10 1 -0.000004702 0.000000500 -0.000002424 11 6 0.000005514 0.000027979 0.000001363 12 1 0.000000667 -0.000001842 -0.000000035 13 1 0.000004773 -0.000000001 0.000001077 14 6 0.000012536 -0.000030344 0.000007151 15 1 0.000000832 -0.000001305 -0.000001412 16 1 0.000004082 0.000002089 0.000004999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030344 RMS 0.000009763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023347 RMS 0.000004077 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 --- -0.08742 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04172 Eigenvalues --- 0.04478 0.05026 0.05609 0.05698 0.08645 Eigenvalues --- 0.10729 0.10908 0.12441 0.22402 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39005 0.54575 Eigenvalues --- 0.54980 0.63948 Eigenvectors required to have negative eigenvalues: R8 R12 R1 R16 D54 1 -0.54053 -0.54043 -0.15191 0.15132 0.14982 D50 D12 D6 R5 R3 1 -0.14976 0.13695 -0.13692 0.13127 0.13124 Angle between quadratic step and forces= 81.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010162 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66660 -0.00001 0.00000 0.00000 0.00000 2.66661 R2 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.60735 0.00002 0.00000 0.00003 0.00003 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60740 0.00001 0.00000 -0.00002 -0.00002 2.60738 R6 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R7 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R8 3.99592 -0.00001 0.00000 0.00034 0.00034 3.99626 R9 4.29987 0.00000 0.00000 0.00000 0.00000 4.29987 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 3.99646 -0.00001 0.00000 -0.00019 -0.00019 3.99626 R13 4.30042 -0.00001 0.00000 -0.00056 -0.00056 4.29987 R14 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.61113 0.00002 0.00000 0.00001 0.00001 2.61114 R17 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A5 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11108 0.00000 0.00000 0.00004 0.00004 2.11113 A8 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A9 1.74412 0.00000 0.00000 -0.00011 -0.00011 1.74401 A10 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A11 1.78137 0.00000 0.00000 -0.00003 -0.00003 1.78134 A12 1.52549 0.00000 0.00000 -0.00012 -0.00012 1.52537 A13 1.41989 0.00000 0.00000 0.00005 0.00005 1.41994 A14 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A15 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A16 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A17 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A18 1.78127 0.00000 0.00000 0.00007 0.00007 1.78134 A19 1.52547 0.00000 0.00000 -0.00009 -0.00009 1.52537 A20 1.41978 0.00000 0.00000 0.00016 0.00016 1.41994 A21 1.56411 0.00000 0.00000 -0.00011 -0.00011 1.56401 A22 1.57217 0.00000 0.00000 -0.00008 -0.00008 1.57209 A23 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A24 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 A25 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A26 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A27 1.38546 0.00000 0.00000 0.00004 0.00004 1.38550 A28 1.91783 0.00000 0.00000 0.00006 0.00006 1.91790 A29 1.57213 0.00000 0.00000 -0.00004 -0.00004 1.57209 A30 1.56401 0.00000 0.00000 -0.00001 -0.00001 1.56401 A31 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A32 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11013 A33 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 A34 1.38543 0.00000 0.00000 0.00007 0.00007 1.38550 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.96250 0.00000 0.00000 0.00011 0.00011 2.96261 D3 -2.96259 0.00000 0.00000 -0.00002 -0.00002 -2.96261 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 2.97148 0.00000 0.00000 0.00012 0.00012 2.97159 D6 -0.58432 0.00000 0.00000 0.00007 0.00007 -0.58425 D7 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D8 0.01214 0.00000 0.00000 0.00005 0.00005 0.01219 D9 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D10 -1.91864 0.00000 0.00000 -0.00007 -0.00007 -1.91871 D11 -2.97167 0.00000 0.00000 0.00007 0.00007 -2.97159 D12 0.58447 0.00000 0.00000 -0.00022 -0.00022 0.58425 D13 -1.04067 0.00000 0.00000 -0.00002 -0.00002 -1.04069 D14 -0.01233 0.00000 0.00000 0.00014 0.00014 -0.01219 D15 -2.73938 0.00000 0.00000 -0.00015 -0.00015 -2.73953 D16 1.91866 0.00000 0.00000 0.00005 0.00005 1.91871 D17 -2.14230 0.00000 0.00000 0.00016 0.00016 -2.14214 D18 1.38505 0.00000 0.00000 -0.00012 -0.00012 1.38493 D19 -0.39562 0.00000 0.00000 -0.00004 -0.00004 -0.39566 D20 3.05431 0.00000 0.00000 0.00014 0.00014 3.05445 D21 -1.23568 0.00000 0.00000 0.00018 0.00018 -1.23549 D22 0.90864 0.00000 0.00000 0.00018 0.00018 0.90882 D23 -1.04984 0.00000 0.00000 0.00013 0.00013 -1.04971 D24 0.94336 0.00000 0.00000 0.00018 0.00018 0.94354 D25 3.08768 0.00000 0.00000 0.00017 0.00017 3.08785 D26 0.92839 0.00000 0.00000 0.00015 0.00015 0.92854 D27 2.92159 0.00000 0.00000 0.00020 0.00020 2.92179 D28 -1.21728 0.00000 0.00000 0.00019 0.00019 -1.21709 D29 0.87092 0.00000 0.00000 0.00021 0.00021 0.87113 D30 2.14216 0.00000 0.00000 -0.00002 -0.00002 2.14214 D31 -1.38487 0.00000 0.00000 -0.00007 -0.00007 -1.38493 D32 0.39569 0.00000 0.00000 -0.00003 -0.00003 0.39566 D33 -0.90901 0.00000 0.00000 0.00019 0.00019 -0.90882 D34 1.23529 0.00000 0.00000 0.00020 0.00020 1.23549 D35 -3.05469 0.00000 0.00000 0.00025 0.00025 -3.05445 D36 -3.08801 0.00000 0.00000 0.00016 0.00016 -3.08785 D37 -0.94371 0.00000 0.00000 0.00017 0.00017 -0.94354 D38 1.04949 0.00000 0.00000 0.00022 0.00022 1.04971 D39 1.21690 0.00000 0.00000 0.00018 0.00018 1.21709 D40 -2.92198 0.00000 0.00000 0.00019 0.00019 -2.92179 D41 -0.92878 0.00000 0.00000 0.00024 0.00024 -0.92854 D42 -0.87130 0.00000 0.00000 0.00017 0.00017 -0.87113 D43 -0.39872 0.00000 0.00000 -0.00004 -0.00004 -0.39876 D44 -1.96801 0.00000 0.00000 0.00010 0.00010 -1.96792 D45 1.57545 0.00000 0.00000 -0.00018 -0.00018 1.57527 D46 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D47 -1.78826 0.00000 0.00000 -0.00021 -0.00021 -1.78847 D48 1.78064 0.00000 0.00000 -0.00021 -0.00021 1.78043 D49 -1.78039 0.00000 0.00000 -0.00004 -0.00004 -1.78043 D50 2.71433 0.00000 0.00000 -0.00004 -0.00004 2.71429 D51 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D52 1.78880 0.00000 0.00000 -0.00033 -0.00033 1.78847 D53 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D54 -2.71396 0.00000 0.00000 -0.00033 -0.00033 -2.71429 D55 0.39879 0.00000 0.00000 -0.00003 -0.00003 0.39876 D56 -1.57518 0.00000 0.00000 -0.00009 -0.00009 -1.57527 D57 1.96800 0.00000 0.00000 -0.00008 -0.00008 1.96792 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-4.583665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1146 -DE/DX = 0.0 ! ! R9 R(7,12) 2.2754 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,16) 2.2757 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3417 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7124 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3422 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7121 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.141 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.9561 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.7647 -DE/DX = 0.0 ! ! A9 A(2,5,11) 99.9305 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.364 -DE/DX = 0.0 ! ! A11 A(6,5,11) 102.065 -DE/DX = 0.0 ! ! A12 A(7,5,11) 87.4041 -DE/DX = 0.0 ! ! A13 A(5,7,12) 81.3539 -DE/DX = 0.0 ! ! A14 A(1,8,9) 120.9597 -DE/DX = 0.0 ! ! A15 A(1,8,10) 121.7648 -DE/DX = 0.0 ! ! A16 A(1,8,14) 99.921 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3668 -DE/DX = 0.0 ! ! A18 A(9,8,14) 102.0595 -DE/DX = 0.0 ! ! A19 A(10,8,14) 87.4028 -DE/DX = 0.0 ! ! A20 A(8,10,16) 81.3476 -DE/DX = 0.0 ! ! A21 A(5,11,12) 89.6171 -DE/DX = 0.0 ! ! A22 A(5,11,13) 90.0785 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.8909 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2019 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9005 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6478 -DE/DX = 0.0 ! ! A27 A(7,12,11) 79.3811 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.8838 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.0763 -DE/DX = 0.0 ! ! A30 A(8,14,16) 89.6114 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6493 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9052 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2018 -DE/DX = 0.0 ! ! A34 A(10,16,14) 79.3793 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0027 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.7387 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -169.7441 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.2531 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.4792 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 59.6273 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 0.6957 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 156.9634 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -109.9301 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -170.264 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 33.4878 -DE/DX = 0.0 ! ! D13 D(1,2,5,11) -59.6261 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.7065 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -156.9547 -DE/DX = 0.0 ! ! D16 D(4,2,5,11) 109.9314 -DE/DX = 0.0 ! ! D17 D(2,5,7,12) -122.7446 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) 79.3574 -DE/DX = 0.0 ! ! D19 D(11,5,7,12) -22.6676 -DE/DX = 0.0 ! ! D20 D(2,5,11,12) 174.999 -DE/DX = 0.0 ! ! D21 D(2,5,11,13) -70.799 -DE/DX = 0.0 ! ! D22 D(2,5,11,14) 52.0615 -DE/DX = 0.0 ! ! D23 D(6,5,11,12) -60.1515 -DE/DX = 0.0 ! ! D24 D(6,5,11,13) 54.0504 -DE/DX = 0.0 ! ! D25 D(6,5,11,14) 176.9109 -DE/DX = 0.0 ! ! D26 D(7,5,11,12) 53.1927 -DE/DX = 0.0 ! ! D27 D(7,5,11,13) 167.3946 -DE/DX = 0.0 ! ! D28 D(7,5,11,14) -69.7449 -DE/DX = 0.0 ! ! D29 D(5,7,12,11) 49.9001 -DE/DX = 0.0 ! ! D30 D(1,8,10,16) 122.7366 -DE/DX = 0.0 ! ! D31 D(9,8,10,16) -79.3469 -DE/DX = 0.0 ! ! D32 D(14,8,10,16) 22.6716 -DE/DX = 0.0 ! ! D33 D(1,8,14,11) -52.0824 -DE/DX = 0.0 ! ! D34 D(1,8,14,15) 70.7771 -DE/DX = 0.0 ! ! D35 D(1,8,14,16) -175.021 -DE/DX = 0.0 ! ! D36 D(9,8,14,11) -176.9301 -DE/DX = 0.0 ! ! D37 D(9,8,14,15) -54.0706 -DE/DX = 0.0 ! ! D38 D(9,8,14,16) 60.1313 -DE/DX = 0.0 ! ! D39 D(10,8,14,11) 69.7233 -DE/DX = 0.0 ! ! D40 D(10,8,14,15) -167.4172 -DE/DX = 0.0 ! ! D41 D(10,8,14,16) -53.2153 -DE/DX = 0.0 ! ! D42 D(8,10,16,14) -49.9219 -DE/DX = 0.0 ! ! D43 D(5,11,12,7) -22.845 -DE/DX = 0.0 ! ! D44 D(13,11,12,7) -112.7589 -DE/DX = 0.0 ! ! D45 D(14,11,12,7) 90.2664 -DE/DX = 0.0 ! ! D46 D(5,11,14,8) 0.0121 -DE/DX = 0.0 ! ! D47 D(5,11,14,15) -102.4598 -DE/DX = 0.0 ! ! D48 D(5,11,14,16) 102.023 -DE/DX = 0.0 ! ! D49 D(12,11,14,8) -102.0086 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5195 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0023 -DE/DX = 0.0 ! ! D52 D(13,11,14,8) 102.4908 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0189 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.4983 -DE/DX = 0.0 ! ! D55 D(8,14,16,10) 22.849 -DE/DX = 0.0 ! ! D56 D(11,14,16,10) -90.2513 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 12:58:29 2016.