Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14544. 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-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint 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=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17414 -0.85047 -0.27798 H -1.73443 -1.49788 -0.95056 C -1.37638 0.50121 -0.28432 H -2.09757 0.94887 -0.96731 C -0.54922 1.36659 0.48969 H -0.59508 2.43222 0.32117 H -0.30676 1.09778 1.51072 C -0.11884 -1.42747 0.49663 H 0.11082 -2.47608 0.3582 H 0.01646 -1.09498 1.5213 C 1.51417 -0.53029 -0.23782 H 2.21136 -0.95155 0.47809 H 1.52032 -1.04273 -1.19416 C 1.3389 0.89216 -0.24642 H 1.19404 1.3874 -1.19757 H 1.8739 1.48652 0.4814 Add virtual bond connecting atoms C11 and C8 Dist= 3.78D+00. Add virtual bond connecting atoms C14 and C5 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3667 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4306 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0895 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4255 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.0813 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.0028 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0845 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.085 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4332 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6009 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.3115 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.7003 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.4785 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7959 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.3623 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.3199 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 119.4051 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 101.302 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.6695 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0212 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 94.2291 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 118.5564 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 118.6475 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 102.8405 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.0135 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.3625 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 96.1598 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 96.2053 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 96.6772 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.3092 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.2515 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 117.9117 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 117.655 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.5754 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 94.8823 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 94.9045 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 118.4159 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 118.7501 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.9734 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.3519 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -173.3183 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 172.384 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.5824 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 2.3935 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -141.1677 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 114.3592 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -170.5053 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 45.9335 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,11) -58.5397 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 167.8775 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -44.4436 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 57.0325 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -5.2345 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 142.4443 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) -116.0796 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) -49.997 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) 72.5013 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) -172.8773 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -173.5785 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -51.0803 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 63.5411 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 71.1233 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -166.3785 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -51.7571 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) 174.208 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) -71.4278 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) 51.3662 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -62.2959 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 52.0684 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 174.8624 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 52.9312 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 167.2955 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -69.9105 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.7011 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -107.8649 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 106.6717 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) -109.7564 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 143.0799 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -2.3836 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) 108.805 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 1.6412 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -143.8222 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -1.174138 -0.850473 -0.277979 2 1 0 -1.734427 -1.497878 -0.950555 3 6 0 -1.376384 0.501214 -0.284315 4 1 0 -2.097570 0.948865 -0.967306 5 6 0 -0.549220 1.366587 0.489691 6 1 0 -0.595076 2.432218 0.321173 7 1 0 -0.306762 1.097779 1.510722 8 6 0 -0.118839 -1.427465 0.496627 9 1 0 0.110819 -2.476080 0.358203 10 1 0 0.016458 -1.094975 1.521298 11 6 0 1.514172 -0.530286 -0.237821 12 1 0 2.211360 -0.951549 0.478093 13 1 0 1.520317 -1.042725 -1.194160 14 6 0 1.338900 0.892160 -0.246420 15 1 0 1.194040 1.387399 -1.197570 16 1 0 1.873903 1.486523 0.481402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088768 0.000000 3 C 1.366748 2.137391 0.000000 4 H 2.136707 2.473602 1.089485 0.000000 5 C 2.428002 3.418214 1.425537 2.166730 0.000000 6 H 3.386791 4.284982 2.169294 2.473460 1.079847 7 H 2.783429 3.851434 2.173048 3.061012 1.083304 8 C 1.430591 2.170119 2.431274 3.421319 2.827013 9 H 2.167589 2.464682 3.389525 4.285348 3.901158 10 H 2.171335 3.055812 2.783535 3.852213 2.728276 11 C 2.707608 3.463758 3.069441 3.970481 2.895684 12 H 3.470369 4.231873 3.945085 4.926219 3.604815 13 H 2.852444 3.295431 3.406236 4.136061 3.594874 14 C 3.058288 3.956441 2.743546 3.511726 2.081331 15 H 3.385555 4.118466 2.868177 3.328668 2.426157 16 H 3.915197 4.896651 3.481598 4.261505 2.426104 6 7 8 9 10 6 H 0.000000 7 H 1.810768 0.000000 8 C 3.892909 2.727739 0.000000 9 H 4.958936 3.778246 1.082357 0.000000 10 H 3.775628 2.216473 1.085728 1.808078 0.000000 11 C 3.679379 3.003964 2.002765 2.471995 2.378344 12 H 4.398930 3.406906 2.378375 2.598238 2.434429 13 H 4.341238 3.903378 2.386130 2.539886 3.104518 14 C 2.536573 2.416202 2.838623 3.635766 2.970250 15 H 2.568884 3.109844 3.537996 4.303518 3.865375 16 H 2.648749 2.442524 3.530238 4.338878 3.345985 11 12 13 14 15 11 C 0.000000 12 H 1.084466 0.000000 13 H 1.084996 1.811707 0.000000 14 C 1.433230 2.164571 2.162152 0.000000 15 H 2.168206 3.051797 2.451932 1.082096 0.000000 16 H 2.171222 2.461317 3.054444 1.081305 1.814108 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 1.174138 0.850473 -0.277979 2 1 0 1.734427 1.497878 -0.950555 3 6 0 1.376384 -0.501214 -0.284315 4 1 0 2.097570 -0.948865 -0.967306 5 6 0 0.549220 -1.366587 0.489691 6 1 0 0.595076 -2.432218 0.321173 7 1 0 0.306762 -1.097779 1.510722 8 6 0 0.118839 1.427465 0.496627 9 1 0 -0.110819 2.476080 0.358203 10 1 0 -0.016458 1.094975 1.521298 11 6 0 -1.514172 0.530286 -0.237821 12 1 0 -2.211360 0.951549 0.478093 13 1 0 -1.520317 1.042725 -1.194160 14 6 0 -1.338900 -0.892160 -0.246420 15 1 0 -1.194040 -1.387399 -1.197570 16 1 0 -1.873903 -1.486523 0.481402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4125839 3.8451819 2.4341402 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.218799786915 1.607160741667 -0.525304098531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.277592701425 2.830578759569 -1.796288542083 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 C3 Shell 3 SP 6 bf 6 - 9 2.600989026793 -0.947157552337 -0.537277403309 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 H4 Shell 4 S 6 bf 10 - 10 3.963832954470 -1.793095511699 -1.827943344535 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 1.037875400322 -2.582475334450 0.925381961901 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 1.124530436220 -4.596226093734 0.606929093439 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 0.579696243561 -2.074501776230 2.854850925087 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 0.224573821617 2.697517845803 0.938489102359 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 -0.209416660880 4.679113067581 0.676905652140 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 -0.031100531631 2.069202835069 2.874836668669 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 -2.861369947193 1.002095620073 -0.449416476487 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 -4.178864233216 1.798167480709 0.903464918212 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 -2.872982196151 1.970464991300 -2.256635276685 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 -2.530154196336 -1.685937799150 -0.465666231504 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 -2.256408582890 -2.621803912867 -2.263079242798 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 -3.541163483622 -2.809120969340 0.909718021985 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 143.5306982717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105787998679 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.95D-04 Max=5.87D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.18D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.76D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.90D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.05D-07 Max=4.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.25D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.02D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=1.86D-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 -- -1.04581 -0.94600 -0.91310 -0.80716 -0.74986 Alpha occ. eigenvalues -- -0.65284 -0.61362 -0.58402 -0.52098 -0.50618 Alpha occ. eigenvalues -- -0.49562 -0.47051 -0.46037 -0.43664 -0.42967 Alpha occ. eigenvalues -- -0.33441 -0.32391 Alpha virt. eigenvalues -- 0.02471 0.03430 0.10105 0.18460 0.18982 Alpha virt. eigenvalues -- 0.19654 0.21107 0.21576 0.21758 0.22861 Alpha virt. eigenvalues -- 0.23204 0.23468 0.23931 0.24121 0.24233 Alpha virt. eigenvalues -- 0.24255 0.24888 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04581 -0.94600 -0.91310 -0.80716 -0.74986 1 1 C 1S 0.44487 -0.28139 0.28456 -0.25413 -0.17768 2 1PX -0.06762 -0.04966 -0.10232 -0.18375 0.01178 3 1PY -0.09861 0.09256 0.18446 0.17591 -0.13245 4 1PZ 0.05047 0.00335 0.05679 0.16383 -0.01715 5 2 H 1S 0.14863 -0.11559 0.14200 -0.16543 -0.11847 6 3 C 1S 0.44170 -0.31889 -0.25488 -0.24156 0.18848 7 1PX -0.09134 -0.01202 0.04780 -0.12373 0.03776 8 1PY 0.07710 -0.07335 0.21583 -0.23283 -0.11933 9 1PZ 0.05082 -0.00570 -0.05665 0.16436 0.00022 10 4 H 1S 0.14717 -0.13347 -0.12802 -0.15846 0.13000 11 5 C 1S 0.33362 -0.08449 -0.46806 0.39301 0.03940 12 1PX 0.03512 -0.11405 -0.04827 -0.02056 0.16069 13 1PY 0.10136 -0.04962 0.01314 -0.08878 0.04054 14 1PZ -0.05206 0.02917 0.04298 0.10789 -0.03904 15 6 H 1S 0.11772 -0.01859 -0.23358 0.22490 -0.00269 16 7 H 1S 0.15098 -0.01385 -0.18571 0.24022 -0.02112 17 8 C 1S 0.34616 -0.01049 0.47169 0.38105 -0.06027 18 1PX 0.06026 -0.12501 0.05825 -0.04928 -0.17365 19 1PY -0.08570 0.01479 0.03017 0.07773 -0.00691 20 1PZ -0.05327 0.01982 -0.04294 0.11211 0.02440 21 9 H 1S 0.12383 0.01604 0.23460 0.21968 -0.00721 22 10 H 1S 0.15617 0.01417 0.18417 0.23637 0.00068 23 11 C 1S 0.26565 0.51392 0.09300 -0.12435 0.41591 24 1PX 0.05170 -0.03669 0.03140 0.06388 -0.09221 25 1PY -0.04627 -0.12932 0.10741 0.10018 0.25100 26 1PZ 0.01032 -0.00947 0.01550 0.06359 -0.01295 27 12 H 1S 0.10730 0.22678 0.06339 -0.03092 0.28615 28 13 H 1S 0.11439 0.21393 0.06670 -0.06220 0.27152 29 14 C 1S 0.25664 0.49346 -0.17447 -0.15001 -0.41530 30 1PX 0.03472 -0.07141 -0.03824 0.08296 0.01700 31 1PY 0.06253 0.12905 0.07295 -0.06543 0.26942 32 1PZ 0.00965 -0.00929 -0.00927 0.05955 0.01063 33 15 H 1S 0.11024 0.20074 -0.10205 -0.07540 -0.27233 34 16 H 1S 0.10334 0.21319 -0.10016 -0.04589 -0.28802 6 7 8 9 10 O O O O O Eigenvalues -- -0.65284 -0.61362 -0.58402 -0.52098 -0.50618 1 1 C 1S 0.29145 0.00475 0.02172 -0.03124 -0.01539 2 1PX 0.05057 0.12905 0.22143 0.26960 0.10140 3 1PY 0.19783 0.30854 -0.00873 -0.24492 0.13179 4 1PZ -0.10899 -0.23574 -0.09292 -0.10359 -0.05247 5 2 H 1S 0.27423 0.26200 0.12248 0.02437 0.11352 6 3 C 1S -0.28972 0.01067 0.01190 -0.02398 -0.03639 7 1PX -0.10434 0.21406 0.20057 0.18680 0.16810 8 1PY 0.17011 -0.25837 0.07894 0.31102 -0.08909 9 1PZ 0.10466 -0.24261 -0.08805 -0.10181 -0.10202 10 4 H 1S -0.26909 0.26804 0.11042 0.03038 0.13860 11 5 C 1S 0.23301 0.04879 -0.00625 -0.00404 0.01061 12 1PX -0.12221 0.05026 -0.06316 -0.18957 -0.00672 13 1PY -0.14451 -0.33203 -0.08868 -0.08089 -0.08454 14 1PZ 0.24343 -0.14754 0.18254 0.34754 0.09469 15 6 H 1S 0.17928 0.25750 0.03574 0.01622 0.04997 16 7 H 1S 0.24129 -0.13218 0.12157 0.25413 0.06455 17 8 C 1S -0.23153 0.05324 -0.01491 -0.00370 0.02475 18 1PX 0.15149 -0.04539 -0.08359 -0.20766 0.01595 19 1PY -0.09391 0.33952 0.06177 0.03778 -0.06571 20 1PZ -0.25191 -0.13590 0.18348 0.33829 0.15612 21 9 H 1S -0.17249 0.26240 0.02994 0.03075 -0.05846 22 10 H 1S -0.24535 -0.12696 0.11767 0.24404 0.13687 23 11 C 1S 0.13610 -0.00221 -0.00036 -0.01598 0.04495 24 1PX -0.05617 -0.03588 -0.21519 0.04996 0.21763 25 1PY 0.07006 0.10480 0.00578 0.15956 -0.52489 26 1PZ -0.06711 -0.11553 0.42504 -0.23233 0.00444 27 12 H 1S 0.07218 -0.00698 0.28606 -0.08773 -0.22853 28 13 H 1S 0.12604 0.10446 -0.24754 0.18920 -0.16570 29 14 C 1S -0.13401 0.00927 -0.00284 -0.01493 0.03702 30 1PX 0.03344 -0.01055 -0.20156 0.09376 0.08188 31 1PY 0.08786 -0.11472 -0.06082 -0.13917 0.56347 32 1PZ 0.04487 -0.11736 0.42645 -0.24713 -0.01662 33 15 H 1S -0.11419 0.11179 -0.25058 0.19886 -0.15217 34 16 H 1S -0.08124 -0.00039 0.28364 -0.09606 -0.24718 11 12 13 14 15 O O O O O Eigenvalues -- -0.49562 -0.47051 -0.46037 -0.43664 -0.42967 1 1 C 1S -0.07824 0.02658 0.03919 0.03804 -0.01031 2 1PX 0.12030 0.17350 0.24548 0.12720 -0.19619 3 1PY 0.04791 0.31825 0.02640 -0.27932 -0.03461 4 1PZ -0.14035 0.25058 -0.21175 0.26032 0.16087 5 2 H 1S 0.09030 0.11467 0.24223 -0.19654 -0.19562 6 3 C 1S 0.07177 0.00892 -0.03912 0.03978 0.01659 7 1PX -0.05672 0.22011 -0.29055 0.03993 0.19742 8 1PY -0.06027 -0.25425 0.01486 0.30120 0.04033 9 1PZ 0.15050 0.26223 0.18064 0.24989 -0.13350 10 4 H 1S -0.04062 0.07440 -0.27399 -0.18980 0.18008 11 5 C 1S 0.04031 -0.01303 0.06990 -0.00421 -0.03181 12 1PX 0.03391 0.29342 0.06789 0.18605 -0.08320 13 1PY 0.47802 0.15403 0.09010 -0.29533 -0.02340 14 1PZ 0.22398 0.14322 -0.27232 -0.02017 0.27121 15 6 H 1S -0.36028 -0.13427 0.00681 0.24473 -0.03669 16 7 H 1S 0.24427 0.07826 -0.15577 -0.13033 0.18328 17 8 C 1S -0.03679 -0.02602 -0.06698 -0.00654 0.03155 18 1PX -0.12408 0.33450 -0.14588 0.12478 0.10617 19 1PY 0.44334 -0.09340 0.09912 0.34831 0.03385 20 1PZ -0.16638 0.22467 0.23332 0.00855 -0.27932 21 9 H 1S 0.33974 -0.16448 0.03783 0.24976 0.05572 22 10 H 1S -0.20766 0.13900 0.12294 -0.11745 -0.20198 23 11 C 1S -0.02303 -0.00707 -0.00179 -0.00760 -0.00307 24 1PX 0.03998 -0.29735 -0.13153 -0.19982 -0.14005 25 1PY -0.08615 0.00520 -0.03133 -0.21567 -0.03017 26 1PZ -0.07850 -0.14237 0.30463 -0.11354 0.35532 27 12 H 1S -0.09540 0.06838 0.22344 -0.03450 0.25535 28 13 H 1S 0.01568 0.08397 -0.22442 -0.00997 -0.26981 29 14 C 1S 0.03722 -0.00994 0.00330 -0.00160 0.00251 30 1PX -0.01906 -0.23648 0.16448 -0.24781 0.11073 31 1PY 0.07979 -0.06979 0.03617 0.15964 0.02322 32 1PZ 0.06813 -0.19285 -0.28268 -0.05030 -0.35366 33 15 H 1S -0.06254 0.11429 0.20504 -0.05602 0.25920 34 16 H 1S 0.02812 0.00819 -0.23616 -0.00523 -0.25055 16 17 18 19 20 O O V V V Eigenvalues -- -0.33441 -0.32391 0.02471 0.03430 0.10105 1 1 C 1S 0.00838 -0.00232 -0.00339 0.01197 -0.04642 2 1PX 0.16152 0.33816 -0.29430 0.23965 -0.25501 3 1PY 0.01463 0.09021 -0.08007 0.02546 -0.03710 4 1PZ 0.06865 0.41915 -0.32409 0.24180 -0.31501 5 2 H 1S 0.06022 -0.03484 -0.02748 -0.03876 -0.01620 6 3 C 1S -0.00284 0.00410 0.00449 -0.00975 0.04398 7 1PX 0.29745 0.23969 0.09910 -0.38357 0.25311 8 1PY 0.00880 0.02646 0.03464 -0.02525 0.03962 9 1PZ 0.39599 0.17071 0.09326 -0.40129 0.29981 10 4 H 1S -0.06037 0.05028 -0.04728 -0.01516 0.00840 11 5 C 1S -0.06480 0.02271 -0.11015 -0.03922 0.06491 12 1PX 0.36444 -0.35596 0.45732 0.24511 -0.33711 13 1PY -0.10206 0.06450 -0.10471 -0.03873 0.06662 14 1PZ 0.11159 -0.21423 0.21696 0.11831 -0.14290 15 6 H 1S 0.05210 -0.02789 0.00550 -0.00428 0.02537 16 7 H 1S -0.06096 -0.09292 -0.04201 0.07069 -0.02799 17 8 C 1S 0.04373 -0.05990 -0.07273 -0.09754 -0.08645 18 1PX -0.38493 0.18804 0.30835 0.29865 0.36244 19 1PY -0.19373 0.12230 0.14851 0.16806 0.17942 20 1PZ -0.23169 0.03542 0.16502 0.16262 0.17038 21 9 H 1S -0.04379 0.03215 0.00460 0.00398 -0.02519 22 10 H 1S -0.07938 -0.08402 0.05298 -0.06615 0.02701 23 11 C 1S 0.05616 0.05971 0.00915 0.12637 0.09585 24 1PX 0.46264 0.10868 0.01148 0.46944 0.36282 25 1PY 0.12826 0.10290 0.00882 0.17798 0.14124 26 1PZ 0.19870 0.03899 0.00813 0.20208 0.15994 27 12 H 1S -0.07099 0.04373 0.06985 -0.00410 -0.00239 28 13 H 1S -0.06975 0.05847 0.05786 0.00648 -0.00565 29 14 C 1S 0.03677 0.06731 0.11862 -0.02308 -0.07559 30 1PX -0.03484 0.52462 0.52531 -0.12204 -0.34060 31 1PY -0.06615 -0.02919 -0.05173 0.01068 0.03929 32 1PZ -0.03287 0.20748 0.20880 -0.04594 -0.13752 33 15 H 1S 0.07727 -0.04346 0.02196 0.05003 0.01350 34 16 H 1S 0.05853 -0.04969 0.01582 0.06081 0.01025 21 22 23 24 25 V V V V V Eigenvalues -- 0.18460 0.18982 0.19654 0.21107 0.21576 1 1 C 1S -0.14947 0.01901 -0.00171 -0.00070 -0.33963 2 1PX 0.36884 -0.17282 0.05798 0.00185 0.18509 3 1PY -0.11390 0.44832 -0.14673 0.01544 0.21165 4 1PZ -0.28556 0.06662 -0.03011 0.00604 -0.11767 5 2 H 1S -0.21550 -0.18028 0.04776 -0.00435 -0.01229 6 3 C 1S -0.12984 -0.04563 0.00630 0.02008 0.39268 7 1PX 0.28705 0.10681 -0.01820 -0.01128 -0.24320 8 1PY 0.10142 0.51421 -0.16133 -0.00215 0.11169 9 1PZ -0.26198 -0.13161 0.03440 0.01289 0.13121 10 4 H 1S -0.25234 0.11377 -0.04462 -0.00038 -0.03155 11 5 C 1S 0.18873 0.13769 -0.04967 -0.01838 -0.21432 12 1PX 0.19019 0.19799 -0.04386 -0.00935 -0.16419 13 1PY 0.17766 0.29782 -0.08021 -0.02844 -0.00871 14 1PZ -0.26352 -0.15033 0.04979 -0.00629 0.28455 15 6 H 1S -0.03417 0.17932 -0.02415 -0.01345 0.22320 16 7 H 1S 0.10939 -0.01071 0.00032 0.02448 -0.14904 17 8 C 1S 0.22164 -0.08488 0.04771 -0.00892 0.18857 18 1PX 0.29780 -0.21333 0.05759 -0.01135 0.12461 19 1PY -0.16505 0.20767 -0.05488 0.03647 0.13950 20 1PZ -0.30602 0.08297 -0.04894 -0.02811 -0.31798 21 9 H 1S 0.00524 -0.19818 0.01341 -0.03526 -0.30608 22 10 H 1S 0.11037 0.04292 0.00273 0.04523 0.22585 23 11 C 1S 0.00376 -0.07640 -0.27217 -0.02251 0.01484 24 1PX -0.01774 -0.03746 -0.14285 0.18572 -0.02520 25 1PY -0.01972 0.17407 0.59179 0.00650 -0.02341 26 1PZ -0.01255 -0.00218 -0.03198 -0.41647 0.00141 27 12 H 1S 0.01208 -0.03855 -0.08276 0.42145 -0.01316 28 13 H 1S -0.00927 -0.02384 -0.09787 -0.37847 -0.00009 29 14 C 1S -0.00876 0.08201 0.28281 -0.02056 -0.01130 30 1PX -0.01591 -0.01367 -0.01140 0.16401 0.01559 31 1PY -0.01850 0.17411 0.60084 0.03960 -0.01895 32 1PZ -0.00874 0.00541 0.03475 -0.38858 0.03600 33 15 H 1S -0.01045 0.02074 0.08605 -0.35602 0.03172 34 16 H 1S 0.00075 0.02883 0.07343 0.39414 -0.02536 26 27 28 29 30 V V V V V Eigenvalues -- 0.21758 0.22861 0.23204 0.23468 0.23931 1 1 C 1S -0.28123 0.31013 0.02010 -0.07825 -0.25935 2 1PX 0.03009 0.17838 0.04950 -0.04790 -0.08136 3 1PY -0.11348 -0.05679 -0.03892 0.00379 -0.28328 4 1PZ -0.00941 -0.13396 -0.06372 0.06172 0.14977 5 2 H 1S 0.25694 -0.36116 -0.04355 0.10783 0.42829 6 3 C 1S -0.17560 -0.33431 -0.02853 0.08326 -0.28487 7 1PX -0.07427 -0.16733 0.02368 0.04947 -0.10072 8 1PY 0.18219 -0.09197 0.01637 0.01642 0.18531 9 1PZ 0.02678 0.14978 -0.04439 -0.06606 0.10683 10 4 H 1S 0.26354 0.39927 -0.00456 -0.11652 0.36458 11 5 C 1S 0.06153 0.15393 0.37306 0.00266 0.06228 12 1PX 0.02004 -0.01875 -0.01139 0.01615 0.12420 13 1PY 0.35757 0.05959 -0.13626 -0.01083 -0.11572 14 1PZ 0.19402 0.17337 0.17909 -0.00243 -0.23221 15 6 H 1S 0.33089 -0.02784 -0.34274 0.00148 -0.18710 16 7 H 1S -0.31815 -0.30030 -0.34860 0.01758 0.18838 17 8 C 1S 0.11050 -0.17965 0.37843 0.02500 0.08733 18 1PX 0.15281 0.00829 -0.04067 -0.02388 0.06207 19 1PY -0.33089 0.06007 0.15353 -0.00565 0.21662 20 1PZ 0.12322 -0.20460 0.17500 0.01571 -0.21359 21 9 H 1S 0.27421 0.04659 -0.36615 -0.02894 -0.25811 22 10 H 1S -0.28260 0.33935 -0.33369 -0.04421 0.17024 23 11 C 1S -0.01078 -0.08507 0.13450 -0.42130 -0.02574 24 1PX -0.00190 0.06269 -0.05940 0.20395 0.01258 25 1PY 0.00786 -0.01189 0.06898 -0.05485 -0.02823 26 1PZ -0.03455 -0.01626 -0.03313 -0.04495 0.00498 27 12 H 1S 0.03511 0.10289 -0.11219 0.44537 0.03093 28 13 H 1S -0.02653 0.04738 -0.13456 0.27912 0.02908 29 14 C 1S -0.00196 0.07698 0.12127 0.39691 -0.04872 30 1PX 0.00304 -0.05578 -0.02616 -0.17280 -0.00401 31 1PY 0.00505 -0.02259 -0.09508 -0.08806 0.02357 32 1PZ -0.02801 0.02986 -0.03480 0.06244 0.04013 33 15 H 1S -0.02250 -0.02998 -0.13523 -0.24363 0.07060 34 16 H 1S 0.03137 -0.10408 -0.10262 -0.42987 0.01780 31 32 33 34 V V V V Eigenvalues -- 0.24121 0.24233 0.24255 0.24888 1 1 C 1S -0.13665 0.16328 -0.02002 0.11823 2 1PX 0.04980 -0.01890 0.05339 0.18720 3 1PY 0.19542 -0.23983 0.10959 0.03221 4 1PZ -0.07801 0.06426 -0.06124 -0.22434 5 2 H 1S -0.06941 0.05155 -0.09386 -0.27447 6 3 C 1S 0.09322 -0.12568 0.06015 -0.11999 7 1PX -0.12253 0.12839 -0.01426 -0.19246 8 1PY 0.20935 -0.25021 0.07196 -0.02592 9 1PZ 0.10130 -0.09847 0.01902 0.23066 10 4 H 1S 0.13180 -0.12342 0.00323 0.28022 11 5 C 1S 0.08981 -0.06008 0.14579 -0.33546 12 1PX 0.00836 -0.02877 -0.04189 0.02024 13 1PY -0.25227 0.27352 -0.12513 -0.01087 14 1PZ -0.03689 0.08136 0.03534 -0.20057 15 6 H 1S -0.27085 0.27713 -0.19932 0.16830 16 7 H 1S 0.02804 -0.09255 -0.10753 0.40012 17 8 C 1S -0.04860 0.13389 0.10389 0.30798 18 1PX 0.06202 -0.08640 -0.02879 -0.00371 19 1PY -0.19167 0.24444 -0.06856 -0.01605 20 1PZ -0.00571 -0.00869 0.08036 0.18464 21 9 H 1S 0.19091 -0.30200 -0.01142 -0.15200 22 10 H 1S -0.01103 -0.02640 -0.15608 -0.36630 23 11 C 1S -0.13206 -0.17475 -0.28585 -0.02958 24 1PX -0.09748 -0.03589 0.14007 -0.00958 25 1PY -0.02369 -0.12700 -0.19496 -0.01087 26 1PZ 0.34567 0.26937 -0.07083 -0.02605 27 12 H 1S -0.15799 -0.02227 0.35240 0.04011 28 13 H 1S 0.36350 0.37327 0.20152 0.01300 29 14 C 1S 0.08148 -0.09247 -0.36359 0.05095 30 1PX 0.11518 0.11245 0.00564 0.00895 31 1PY 0.04218 0.08780 0.25711 -0.02451 32 1PZ -0.35385 -0.24133 0.18181 0.02179 33 15 H 1S -0.32779 -0.11190 0.47427 -0.03543 34 16 H 1S 0.22212 0.28371 0.24258 -0.06067 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10172 2 1PX 0.04361 1.00514 3 1PY 0.04271 0.03225 1.00881 4 1PZ -0.02916 -0.00093 -0.02033 1.04771 5 2 H 1S 0.56813 0.40918 0.47411 -0.49948 0.86212 6 3 C 1S 0.30635 0.08234 -0.49342 0.02259 -0.01863 7 1PX -0.06409 0.42942 0.15530 0.35785 -0.00180 8 1PY 0.49609 0.15665 -0.60164 0.05097 -0.01829 9 1PZ 0.02910 0.35350 0.04490 0.48953 -0.00888 10 4 H 1S -0.01869 -0.00670 0.01737 -0.00834 -0.01689 11 5 C 1S -0.00219 -0.00574 0.00692 -0.01527 0.04333 12 1PX -0.00090 -0.00286 0.02105 -0.02977 0.05932 13 1PY -0.01083 -0.02084 0.01437 -0.00531 0.04076 14 1PZ -0.00849 -0.02175 -0.00802 -0.02614 -0.02555 15 6 H 1S 0.04501 0.01500 -0.05586 0.01362 -0.01286 16 7 H 1S -0.01191 -0.05373 0.00013 -0.05734 0.00602 17 8 C 1S 0.27345 -0.38821 0.17198 0.22986 -0.01521 18 1PX 0.36635 -0.12828 0.29336 0.51508 -0.01329 19 1PY -0.19821 0.30614 0.00313 -0.07650 0.00870 20 1PZ -0.25612 0.42153 -0.12643 -0.00285 0.02208 21 9 H 1S -0.01327 0.01353 -0.00203 -0.00535 -0.01833 22 10 H 1S 0.00064 0.03233 -0.00102 0.00918 0.06320 23 11 C 1S -0.00238 0.01195 0.00537 0.01234 0.01214 24 1PX -0.00487 -0.00566 -0.00414 -0.03041 0.03979 25 1PY -0.00191 0.01619 0.00764 0.00908 0.01270 26 1PZ 0.00403 0.00347 0.00706 -0.00136 0.01573 27 12 H 1S 0.01169 0.01477 0.01311 0.03368 -0.00150 28 13 H 1S -0.00076 0.02046 0.00601 0.01849 0.00494 29 14 C 1S -0.00915 0.04749 0.01478 0.04368 0.00447 30 1PX -0.01749 0.18986 0.05715 0.19120 0.00643 31 1PY -0.00180 -0.01111 -0.00706 -0.01493 -0.00024 32 1PZ -0.00710 0.07272 0.02356 0.07164 0.00277 33 15 H 1S 0.00183 -0.00507 -0.00060 -0.00456 0.00377 34 16 H 1S 0.00271 -0.01326 -0.00470 -0.01437 0.00347 6 7 8 9 10 6 3 C 1S 1.10074 7 1PX 0.05374 1.02034 8 1PY -0.02715 -0.02712 0.98915 9 1PZ -0.03076 -0.01053 0.01919 1.04288 10 4 H 1S 0.56724 0.52698 -0.32794 -0.50712 0.86267 11 5 C 1S 0.27674 -0.31761 -0.28314 0.23535 -0.01492 12 1PX 0.29069 0.07158 -0.28005 0.47570 -0.00986 13 1PY 0.29839 -0.29863 -0.17804 0.21746 -0.01256 14 1PZ -0.25575 0.36926 0.24495 0.00215 0.02178 15 6 H 1S -0.01361 0.01126 0.00653 -0.00719 -0.01793 16 7 H 1S 0.00017 0.03084 0.01091 0.00803 0.06419 17 8 C 1S -0.00217 -0.00379 -0.00799 -0.01531 0.04234 18 1PX -0.00357 -0.00102 -0.02561 -0.02911 0.07019 19 1PY 0.01057 0.01574 0.01328 -0.00268 -0.02162 20 1PZ -0.00805 -0.02216 0.00157 -0.02425 -0.02531 21 9 H 1S 0.04487 -0.00493 0.05712 0.01091 -0.01265 22 10 H 1S -0.01154 -0.05180 -0.01550 -0.05706 0.00620 23 11 C 1S -0.00889 0.05060 -0.00056 0.04421 0.00453 24 1PX -0.01569 0.17061 0.00163 0.16164 0.00465 25 1PY -0.00246 0.05845 -0.00282 0.05751 0.00167 26 1PZ -0.00668 0.07018 -0.00145 0.06469 0.00250 27 12 H 1S 0.00285 -0.01476 0.00047 -0.01513 0.00444 28 13 H 1S 0.00174 -0.00486 -0.00092 -0.00467 0.00397 29 14 C 1S -0.00213 0.01249 -0.00177 0.01198 0.01140 30 1PX -0.00418 -0.00014 -0.00039 -0.02445 0.04457 31 1PY 0.00076 -0.01763 0.00324 -0.01493 -0.00229 32 1PZ 0.00373 0.00508 -0.00591 -0.00200 0.01631 33 15 H 1S -0.00036 0.01894 -0.00002 0.01646 0.00467 34 16 H 1S 0.00958 0.01691 -0.00637 0.02855 -0.00136 11 12 13 14 15 11 5 C 1S 1.12560 12 1PX -0.02057 0.98633 13 1PY -0.03541 -0.01246 1.07561 14 1PZ 0.03277 -0.01839 0.04636 1.07964 15 6 H 1S 0.55374 0.04837 -0.80245 -0.14935 0.86889 16 7 H 1S 0.55042 -0.18574 0.22561 0.75828 -0.00475 17 8 C 1S -0.03800 0.05099 -0.02783 0.02442 0.01392 18 1PX 0.03512 -0.19677 0.03519 -0.08458 -0.00950 19 1PY 0.03714 -0.09747 0.02425 -0.05330 -0.01160 20 1PZ 0.02166 -0.09870 0.02964 -0.08154 -0.00225 21 9 H 1S 0.01422 -0.01456 0.00919 -0.00292 0.00008 22 10 H 1S 0.00511 -0.00553 0.01554 0.00116 0.00090 23 11 C 1S -0.00356 -0.00659 -0.00537 -0.01057 0.01093 24 1PX -0.02037 0.01129 -0.00344 -0.01006 0.00133 25 1PY -0.00035 -0.03038 0.01040 -0.01784 -0.01579 26 1PZ -0.00861 0.00192 -0.00044 -0.00652 -0.00022 27 12 H 1S 0.01440 -0.04943 0.01416 -0.02365 -0.00322 28 13 H 1S 0.01387 -0.04734 0.01299 -0.02128 -0.00326 29 14 C 1S 0.04182 -0.19077 0.05580 -0.09244 -0.00692 30 1PX 0.20663 -0.62320 0.15839 -0.29635 -0.01355 31 1PY -0.01725 0.07453 -0.00029 0.03648 -0.00225 32 1PZ 0.07771 -0.25654 0.05956 -0.10988 -0.00469 33 15 H 1S 0.00307 -0.00120 -0.00024 -0.00243 0.00488 34 16 H 1S -0.00281 -0.00623 -0.00396 -0.00159 0.00624 16 17 18 19 20 16 7 H 1S 0.85567 17 8 C 1S 0.00501 1.12321 18 1PX 0.00054 -0.02736 0.97909 19 1PY -0.01560 0.02810 -0.01533 1.07654 20 1PZ 0.00146 0.03368 -0.00805 -0.05080 1.07654 21 9 H 1S 0.00153 0.54986 -0.16205 0.79400 -0.12827 22 10 H 1S 0.04125 0.54667 -0.10029 -0.27465 0.76088 23 11 C 1S -0.01090 0.05504 -0.19008 -0.11613 -0.10494 24 1PX -0.03879 0.21637 -0.51217 -0.29850 -0.27914 25 1PY -0.01303 0.07955 -0.21631 -0.09793 -0.11490 26 1PZ -0.01446 0.08902 -0.23646 -0.12764 -0.10925 27 12 H 1S 0.00538 -0.00344 -0.00796 0.00221 -0.00158 28 13 H 1S 0.00234 0.00258 -0.00020 -0.00008 -0.00178 29 14 C 1S 0.00342 -0.00378 -0.00704 0.00441 -0.01031 30 1PX 0.00832 -0.02059 -0.00372 -0.00316 -0.01871 31 1PY 0.00252 -0.00510 0.02729 0.01935 0.01435 32 1PZ 0.00347 -0.00924 0.00014 -0.00040 -0.00794 33 15 H 1S 0.00848 0.01469 -0.03969 -0.02385 -0.01979 34 16 H 1S 0.00195 0.01440 -0.03880 -0.02419 -0.02199 21 22 23 24 25 21 9 H 1S 0.87030 22 10 H 1S -0.00370 0.85668 23 11 C 1S -0.00777 0.00300 1.11989 24 1PX -0.01289 0.00693 -0.02232 1.02179 25 1PY -0.00078 -0.00157 0.04682 -0.01850 1.00643 26 1PZ -0.00465 0.00179 -0.00713 -0.03869 -0.01696 27 12 H 1S 0.00561 -0.00020 0.54817 -0.51823 0.29977 28 13 H 1S 0.00364 0.01191 0.54732 0.01204 0.37023 29 14 C 1S 0.01268 -0.01122 0.28082 0.12364 -0.47079 30 1PX -0.00576 -0.04554 0.01055 0.38830 0.16607 31 1PY 0.01878 0.00240 0.48308 0.09994 -0.65969 32 1PZ -0.00101 -0.01590 0.03133 0.12301 0.02327 33 15 H 1S -0.00350 0.00225 -0.01000 -0.01793 0.01039 34 16 H 1S -0.00308 0.00553 -0.01255 -0.01897 0.01284 26 27 28 29 30 26 1PZ 1.11307 27 12 H 1S 0.55851 0.86772 28 13 H 1S -0.73117 -0.00695 0.86211 29 14 C 1S 0.02392 -0.01197 -0.00923 1.12363 30 1PX 0.12733 -0.02013 -0.01718 -0.00930 1.01148 31 1PY -0.00043 -0.01512 -0.01276 -0.05124 0.01949 32 1PZ 0.14090 -0.01788 0.00034 -0.00721 -0.04033 33 15 H 1S 0.00194 0.06448 -0.02613 0.55177 0.11836 34 16 H 1S -0.01695 -0.02548 0.06496 0.55286 -0.40302 31 32 33 34 31 1PY 1.01599 32 1PZ 0.00548 1.11279 33 15 H 1S -0.35288 -0.72725 0.86187 34 16 H 1S -0.42825 0.56618 -0.00847 0.86785 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10172 2 1PX 0.00000 1.00514 3 1PY 0.00000 0.00000 1.00881 4 1PZ 0.00000 0.00000 0.00000 1.04771 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86212 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10074 7 1PX 0.00000 1.02034 8 1PY 0.00000 0.00000 0.98915 9 1PZ 0.00000 0.00000 0.00000 1.04288 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86267 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 1.12560 12 1PX 0.00000 0.98633 13 1PY 0.00000 0.00000 1.07561 14 1PZ 0.00000 0.00000 0.00000 1.07964 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86889 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 0.85567 17 8 C 1S 0.00000 1.12321 18 1PX 0.00000 0.00000 0.97909 19 1PY 0.00000 0.00000 0.00000 1.07654 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07654 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 0.87030 22 10 H 1S 0.00000 0.85668 23 11 C 1S 0.00000 0.00000 1.11989 24 1PX 0.00000 0.00000 0.00000 1.02179 25 1PY 0.00000 0.00000 0.00000 0.00000 1.00643 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 1.11307 27 12 H 1S 0.00000 0.86772 28 13 H 1S 0.00000 0.00000 0.86211 29 14 C 1S 0.00000 0.00000 0.00000 1.12363 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01148 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 1.01599 32 1PZ 0.00000 1.11279 33 15 H 1S 0.00000 0.00000 0.86187 34 16 H 1S 0.00000 0.00000 0.00000 0.86785 Gross orbital populations: 1 1 1 C 1S 1.10172 2 1PX 1.00514 3 1PY 1.00881 4 1PZ 1.04771 5 2 H 1S 0.86212 6 3 C 1S 1.10074 7 1PX 1.02034 8 1PY 0.98915 9 1PZ 1.04288 10 4 H 1S 0.86267 11 5 C 1S 1.12560 12 1PX 0.98633 13 1PY 1.07561 14 1PZ 1.07964 15 6 H 1S 0.86889 16 7 H 1S 0.85567 17 8 C 1S 1.12321 18 1PX 0.97909 19 1PY 1.07654 20 1PZ 1.07654 21 9 H 1S 0.87030 22 10 H 1S 0.85668 23 11 C 1S 1.11989 24 1PX 1.02179 25 1PY 1.00643 26 1PZ 1.11307 27 12 H 1S 0.86772 28 13 H 1S 0.86211 29 14 C 1S 1.12363 30 1PX 1.01148 31 1PY 1.01599 32 1PZ 1.11279 33 15 H 1S 0.86187 34 16 H 1S 0.86785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163378 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153104 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862670 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.267175 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868893 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.855667 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.255376 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870298 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856682 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.261179 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867723 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.862115 0.000000 0.000000 0.000000 14 C 0.000000 4.263890 0.000000 0.000000 15 H 0.000000 0.000000 0.861875 0.000000 16 H 0.000000 0.000000 0.000000 0.867854 Mulliken charges: 1 1 C -0.163378 2 H 0.137878 3 C -0.153104 4 H 0.137330 5 C -0.267175 6 H 0.131107 7 H 0.144333 8 C -0.255376 9 H 0.129702 10 H 0.143318 11 C -0.261179 12 H 0.132277 13 H 0.137885 14 C -0.263890 15 H 0.138125 16 H 0.132146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025500 3 C -0.015774 5 C 0.008264 8 C 0.017645 11 C 0.008983 14 C 0.006382 APT charges: 1 1 C -0.163378 2 H 0.137878 3 C -0.153104 4 H 0.137330 5 C -0.267175 6 H 0.131107 7 H 0.144333 8 C -0.255376 9 H 0.129702 10 H 0.143318 11 C -0.261179 12 H 0.132277 13 H 0.137885 14 C -0.263890 15 H 0.138125 16 H 0.132146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025500 3 C -0.015774 5 C 0.008264 8 C 0.017645 11 C 0.008983 14 C 0.006382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6100 Y= -0.0443 Z= 0.1066 Tot= 0.6208 N-N= 1.435306982717D+02 E-N=-2.452842745274D+02 KE=-2.098412862934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.045813 -1.065177 2 O -0.945997 -0.967364 3 O -0.913097 -0.934536 4 O -0.807162 -0.820220 5 O -0.749860 -0.776487 6 O -0.652841 -0.679126 7 O -0.613624 -0.609139 8 O -0.584017 -0.584765 9 O -0.520984 -0.497748 10 O -0.506185 -0.488311 11 O -0.495621 -0.508583 12 O -0.470507 -0.460835 13 O -0.460374 -0.477551 14 O -0.436636 -0.443217 15 O -0.429666 -0.455003 16 O -0.334414 -0.366005 17 O -0.323910 -0.357998 18 V 0.024711 -0.259976 19 V 0.034302 -0.254903 20 V 0.101054 -0.218477 21 V 0.184603 -0.177964 22 V 0.189821 -0.158848 23 V 0.196543 -0.156914 24 V 0.211074 -0.235006 25 V 0.215762 -0.201644 26 V 0.217583 -0.226115 27 V 0.228607 -0.237291 28 V 0.232038 -0.242298 29 V 0.234677 -0.244214 30 V 0.239306 -0.209951 31 V 0.241207 -0.194130 32 V 0.242335 -0.192504 33 V 0.242555 -0.225318 34 V 0.248882 -0.215635 Total kinetic energy from orbitals=-2.098412862934D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.519 -0.372 54.973 1.223 -0.283 23.941 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 -0.000034720 0.000041732 -0.000040593 2 1 0.000007792 0.000007245 0.000016531 3 6 0.000002275 -0.000033218 -0.000020361 4 1 0.000014006 -0.000000771 0.000009635 5 6 0.044854078 -0.011291916 -0.017474201 6 1 0.000006522 0.000001490 -0.000003108 7 1 0.000035003 0.000020305 -0.000014211 8 6 0.040280615 0.022070886 -0.018093971 9 1 0.000009200 0.000002229 -0.000007533 10 1 -0.000053466 0.000013528 0.000061426 11 6 -0.040222617 -0.022120300 0.018111448 12 1 0.000017645 0.000003836 -0.000048311 13 1 -0.000020278 0.000011849 0.000015702 14 6 -0.044843679 0.011329016 0.017439405 15 1 0.000002373 -0.000020567 0.000011293 16 1 -0.000054750 -0.000035342 0.000036849 ------------------------------------------------------------------- Cartesian Forces: Max 0.044854078 RMS 0.014259820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048772498 RMS 0.007353647 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08374 0.00013 0.00127 0.00804 0.01015 Eigenvalues --- 0.01609 0.01775 0.02252 0.02882 0.03056 Eigenvalues --- 0.03167 0.03254 0.03637 0.04140 0.04345 Eigenvalues --- 0.04634 0.04915 0.05097 0.05387 0.06440 Eigenvalues --- 0.06785 0.06934 0.07897 0.10469 0.10766 Eigenvalues --- 0.11021 0.13344 0.13740 0.25743 0.25842 Eigenvalues --- 0.25879 0.25961 0.26489 0.26955 0.27066 Eigenvalues --- 0.27546 0.27898 0.28108 0.41300 0.46210 Eigenvalues --- 0.46703 0.65626 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D39 D43 1 -0.60491 -0.57370 0.16537 -0.16050 0.15810 D12 D15 D6 D9 R3 1 -0.14067 -0.13992 0.13748 0.13689 0.13240 RFO step: Lambda0=2.985899496D-02 Lambda=-1.44699266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.03733938 RMS(Int)= 0.00247330 Iteration 2 RMS(Cart)= 0.00193339 RMS(Int)= 0.00153195 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00153194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 -0.00002 0.00000 0.00221 0.00221 2.05968 R2 2.58278 -0.00209 0.00000 0.03926 0.03978 2.62256 R3 2.70342 -0.00104 0.00000 -0.05948 -0.05917 2.64425 R4 2.05883 -0.00002 0.00000 0.00247 0.00247 2.06130 R5 2.69387 -0.00102 0.00000 -0.05978 -0.05955 2.63433 R6 2.04062 0.00000 0.00000 0.00044 0.00044 2.04105 R7 2.04715 -0.00001 0.00000 -0.00194 -0.00194 2.04521 R8 3.93315 -0.04877 0.00000 0.11970 0.11951 4.05265 R9 2.04536 0.00000 0.00000 -0.00014 -0.00014 2.04522 R10 2.05173 0.00006 0.00000 -0.00223 -0.00223 2.04950 R11 3.78468 -0.04864 0.00000 0.10640 0.10623 3.89091 R12 2.04934 -0.00002 0.00000 -0.00145 -0.00145 2.04790 R13 2.05034 -0.00002 0.00000 -0.00226 -0.00226 2.04808 R14 2.70841 0.00206 0.00000 -0.06744 -0.06796 2.64045 R15 2.04487 -0.00002 0.00000 -0.00187 -0.00187 2.04300 R16 2.04337 -0.00002 0.00000 -0.00099 -0.00099 2.04238 A1 2.10488 0.00081 0.00000 -0.02421 -0.02404 2.08084 A2 2.06493 0.00093 0.00000 0.01686 0.01691 2.08183 A3 2.10662 -0.00185 0.00000 0.00396 0.00336 2.10998 A4 2.10275 0.00077 0.00000 -0.02473 -0.02450 2.07824 A5 2.10829 -0.00175 0.00000 0.00516 0.00449 2.11278 A6 2.06581 0.00088 0.00000 0.01652 0.01664 2.08245 A7 2.08253 -0.00053 0.00000 0.02158 0.01987 2.10240 A8 2.08401 0.00077 0.00000 0.04323 0.03855 2.12256 A9 1.76805 -0.00087 0.00000 -0.03126 -0.03053 1.73753 A10 1.98391 -0.00006 0.00000 0.00604 0.00245 1.98636 A11 1.78061 0.00119 0.00000 -0.01315 -0.01281 1.76780 A12 1.64461 -0.00058 0.00000 -0.08892 -0.08752 1.55708 A13 2.06920 -0.00046 0.00000 0.02332 0.02161 2.09081 A14 2.07079 0.00070 0.00000 0.04408 0.04021 2.11100 A15 1.79491 -0.00088 0.00000 -0.02689 -0.02624 1.76867 A16 1.97246 -0.00006 0.00000 0.01014 0.00642 1.97888 A17 1.78656 0.00114 0.00000 -0.02194 -0.02164 1.76492 A18 1.67830 -0.00048 0.00000 -0.08122 -0.08004 1.59827 A19 1.67910 -0.00101 0.00000 -0.07203 -0.07096 1.60814 A20 1.68734 -0.00105 0.00000 -0.06640 -0.06524 1.62210 A21 1.92526 0.00266 0.00000 -0.00248 -0.00267 1.92259 A22 1.97661 0.00027 0.00000 0.01187 0.00604 1.98265 A23 2.05795 -0.00096 0.00000 0.03437 0.03229 2.09024 A24 2.05347 0.00022 0.00000 0.04087 0.03837 2.09183 A25 1.91245 0.00277 0.00000 -0.00045 -0.00070 1.91175 A26 1.65601 -0.00114 0.00000 -0.07149 -0.07014 1.58587 A27 1.65640 -0.00107 0.00000 -0.07415 -0.07302 1.58338 A28 2.06675 0.00030 0.00000 0.03997 0.03718 2.10392 A29 2.07258 -0.00097 0.00000 0.03277 0.03055 2.10313 A30 1.98921 0.00026 0.00000 0.00833 0.00201 1.99122 D1 -0.00614 -0.00001 0.00000 -0.00021 -0.00023 -0.00637 D2 -3.02497 0.00094 0.00000 0.02802 0.02740 -2.99758 D3 3.00867 -0.00094 0.00000 -0.03064 -0.03002 2.97865 D4 -0.01016 0.00001 0.00000 -0.00241 -0.00239 -0.01256 D5 0.04177 0.00018 0.00000 -0.02275 -0.02218 0.01960 D6 -2.46384 -0.00009 0.00000 -0.15477 -0.15612 -2.61996 D7 1.99594 0.00077 0.00000 -0.05714 -0.05702 1.93893 D8 -2.97588 0.00110 0.00000 0.00990 0.01055 -2.96533 D9 0.80169 0.00082 0.00000 -0.12212 -0.12339 0.67830 D10 -1.02171 0.00168 0.00000 -0.02448 -0.02429 -1.04600 D11 2.93002 -0.00112 0.00000 -0.00564 -0.00618 2.92383 D12 -0.77569 -0.00078 0.00000 0.13379 0.13507 -0.64061 D13 0.99541 -0.00176 0.00000 0.02239 0.02215 1.01756 D14 -0.09136 -0.00019 0.00000 0.02484 0.02434 -0.06702 D15 2.48612 0.00015 0.00000 0.16427 0.16560 2.65172 D16 -2.02597 -0.00084 0.00000 0.05287 0.05267 -1.97330 D17 -0.87261 -0.00123 0.00000 -0.01354 -0.01357 -0.88618 D18 1.26539 -0.00053 0.00000 -0.00332 -0.00476 1.26063 D19 -3.01728 -0.00056 0.00000 -0.01432 -0.01376 -3.03104 D20 -3.02952 -0.00077 0.00000 -0.01994 -0.01915 -3.04867 D21 -0.89152 -0.00007 0.00000 -0.00972 -0.01034 -0.90186 D22 1.10900 -0.00010 0.00000 -0.02072 -0.01935 1.08965 D23 1.24134 -0.00077 0.00000 0.00024 0.00106 1.24240 D24 -2.90385 -0.00007 0.00000 0.01046 0.00987 -2.89398 D25 -0.90333 -0.00010 0.00000 -0.00054 0.00087 -0.90246 D26 3.04050 0.00052 0.00000 0.01573 0.01514 3.05565 D27 -1.24665 0.00044 0.00000 0.00360 0.00474 -1.24191 D28 0.89651 0.00114 0.00000 0.01465 0.01450 0.91101 D29 -1.08727 0.00012 0.00000 0.02121 0.01997 -1.06730 D30 0.90876 0.00003 0.00000 0.00909 0.00956 0.91833 D31 3.05192 0.00074 0.00000 0.02014 0.01932 3.07125 D32 0.92382 0.00017 0.00000 0.00314 0.00213 0.92596 D33 2.91986 0.00008 0.00000 -0.00899 -0.00827 2.91158 D34 -1.22017 0.00079 0.00000 0.00207 0.00149 -1.21868 D35 -0.01224 -0.00004 0.00000 -0.00051 -0.00047 -0.01271 D36 -1.88260 -0.00063 0.00000 0.06820 0.06912 -1.81348 D37 1.86177 -0.00002 0.00000 -0.07670 -0.07726 1.78451 D38 -1.91561 -0.00004 0.00000 0.07287 0.07353 -1.84208 D39 2.49721 -0.00063 0.00000 0.14158 0.14312 2.64033 D40 -0.04160 -0.00002 0.00000 -0.00332 -0.00326 -0.04486 D41 1.89901 0.00058 0.00000 -0.06280 -0.06373 1.83528 D42 0.02864 -0.00002 0.00000 0.00591 0.00586 0.03451 D43 -2.51017 0.00060 0.00000 -0.13899 -0.14051 -2.65069 Item Value Threshold Converged? Maximum Force 0.048772 0.000450 NO RMS Force 0.007354 0.000300 NO Maximum Displacement 0.116060 0.001800 NO RMS Displacement 0.037031 0.001200 NO Predicted change in Energy= 8.417577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157323 -0.857573 -0.269037 2 1 0 -1.689543 -1.479013 -0.989116 3 6 0 -1.363539 0.514805 -0.275450 4 1 0 -2.050384 0.944208 -1.005988 5 6 0 -0.582036 1.363059 0.507508 6 1 0 -0.608558 2.431452 0.351298 7 1 0 -0.245346 1.074050 1.494643 8 6 0 -0.147615 -1.428705 0.513445 9 1 0 0.107105 -2.472649 0.384468 10 1 0 0.067347 -1.052899 1.507834 11 6 0 1.528042 -0.512926 -0.256569 12 1 0 2.169863 -0.971561 0.486483 13 1 0 1.473405 -1.068899 -1.185293 14 6 0 1.357808 0.873907 -0.265102 15 1 0 1.140094 1.395095 -1.186927 16 1 0 1.828232 1.488963 0.488883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089936 0.000000 3 C 1.387800 2.142641 0.000000 4 H 2.141745 2.449998 1.090792 0.000000 5 C 2.421815 3.397621 1.394025 2.149919 0.000000 6 H 3.391702 4.272818 2.153217 2.476485 1.080078 7 H 2.770097 3.843553 2.167104 3.086774 1.082276 8 C 1.399279 2.153547 2.424471 3.399989 2.825368 9 H 2.152746 2.470221 3.394579 4.273527 3.899065 10 H 2.166850 3.082693 2.772225 3.846104 2.694290 11 C 2.707420 3.438431 3.068848 3.935734 2.924990 12 H 3.413792 4.162922 3.908294 4.869099 3.608856 13 H 2.793727 3.195453 3.374046 4.062245 3.606221 14 C 3.053510 3.917496 2.744957 3.488499 2.144573 15 H 3.345918 4.038128 2.806044 3.227257 2.416168 16 H 3.872237 4.834057 3.423535 4.192262 2.413626 6 7 8 9 10 6 H 0.000000 7 H 1.811546 0.000000 8 C 3.890960 2.689997 0.000000 9 H 4.956155 3.733066 1.082283 0.000000 10 H 3.732978 2.149851 1.084550 1.810863 0.000000 11 C 3.688350 2.954681 2.058980 2.504097 2.353364 12 H 4.395270 3.321769 2.362289 2.553163 2.338878 13 H 4.352946 3.837758 2.375474 2.510266 3.038123 14 C 2.583117 2.388904 2.859100 3.631202 2.919105 15 H 2.549109 3.035347 3.538828 4.300673 3.795418 16 H 2.616326 2.341673 3.523828 4.320596 3.255770 11 12 13 14 15 11 C 0.000000 12 H 1.083700 0.000000 13 H 1.083799 1.813660 0.000000 14 C 1.397268 2.151759 2.152814 0.000000 15 H 2.157919 3.076002 2.486437 1.081109 0.000000 16 H 2.157168 2.484129 3.077568 1.080781 1.814024 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 1.124041 0.897533 -0.281824 2 1 0 1.627405 1.536714 -1.007105 3 6 0 1.378213 -0.466771 -0.289567 4 1 0 2.072872 -0.872370 -1.026294 5 6 0 0.634274 -1.341324 0.501014 6 1 0 0.696811 -2.408247 0.345025 7 1 0 0.296853 -1.063555 1.491121 8 6 0 0.102242 1.433485 0.509796 9 1 0 -0.190139 2.467753 0.382748 10 1 0 -0.090137 1.051125 1.506309 11 6 0 -1.547346 0.458903 -0.244158 12 1 0 -2.197920 0.895304 0.504650 13 1 0 -1.520895 1.015745 -1.173592 14 6 0 -1.328645 -0.921111 -0.253680 15 1 0 -1.101367 -1.435041 -1.177269 16 1 0 -1.770162 -1.551718 0.504927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4096753 3.8348850 2.4415300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7907446308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.000082 -0.003383 -0.017458 Ang= 2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113045923336 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.001799172 -0.007875011 0.002136155 2 1 0.000605495 0.000048013 -0.000499917 3 6 -0.000722676 0.007856850 0.001729989 4 1 0.000595732 0.000124186 -0.000489327 5 6 0.014425169 -0.004481595 -0.008124456 6 1 -0.000534622 0.000351459 0.000592816 7 1 0.000657776 -0.000509328 -0.000103428 8 6 0.011313789 0.007306852 -0.007986464 9 1 -0.000326466 -0.000413131 0.000524106 10 1 0.000368315 0.000717017 -0.000104880 11 6 -0.012330456 -0.005296074 0.005885967 12 1 -0.000119491 -0.000077022 0.000408322 13 1 -0.000516262 0.000170760 -0.000311606 14 6 -0.014524733 0.002364263 0.006186909 15 1 -0.000513377 -0.000302731 -0.000316725 16 1 -0.000177365 0.000015494 0.000472538 ------------------------------------------------------------------- Cartesian Forces: Max 0.014524733 RMS 0.004892974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016608558 RMS 0.002560989 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.10816 0.00010 0.00126 0.00894 0.01016 Eigenvalues --- 0.01698 0.01775 0.02251 0.02877 0.03061 Eigenvalues --- 0.03179 0.03253 0.03684 0.04137 0.04345 Eigenvalues --- 0.04627 0.04898 0.05082 0.05372 0.06434 Eigenvalues --- 0.06788 0.06990 0.08266 0.10425 0.10754 Eigenvalues --- 0.11000 0.13337 0.13706 0.25743 0.25842 Eigenvalues --- 0.25879 0.25960 0.26485 0.26936 0.27065 Eigenvalues --- 0.27531 0.27897 0.28108 0.40957 0.46199 Eigenvalues --- 0.46688 0.65468 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D39 D43 1 -0.58939 -0.57631 0.17400 -0.16528 0.16278 D15 D12 D6 R3 D9 1 -0.14487 -0.14437 0.14412 0.14391 0.14188 RFO step: Lambda0=2.624492964D-03 Lambda=-3.01678610D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.04068895 RMS(Int)= 0.00155140 Iteration 2 RMS(Cart)= 0.00134030 RMS(Int)= 0.00100331 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00100331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00001 0.00000 0.00087 0.00087 2.06055 R2 2.62256 0.00605 0.00000 0.03755 0.03802 2.66058 R3 2.64425 -0.00276 0.00000 -0.04760 -0.04746 2.59679 R4 2.06130 0.00000 0.00000 -0.00235 -0.00235 2.05895 R5 2.63433 -0.00233 0.00000 -0.02336 -0.02301 2.61131 R6 2.04105 0.00028 0.00000 0.00682 0.00682 2.04787 R7 2.04521 0.00025 0.00000 0.00897 0.00897 2.05418 R8 4.05265 -0.01661 0.00000 -0.15108 -0.15091 3.90175 R9 2.04522 0.00026 0.00000 -0.00456 -0.00456 2.04065 R10 2.04950 0.00023 0.00000 -0.00237 -0.00237 2.04713 R11 3.89091 -0.01541 0.00000 0.19617 0.19569 4.08660 R12 2.04790 0.00024 0.00000 -0.00609 -0.00609 2.04181 R13 2.04808 0.00021 0.00000 -0.00553 -0.00553 2.04256 R14 2.64045 -0.00058 0.00000 -0.03398 -0.03444 2.60601 R15 2.04300 0.00023 0.00000 0.00748 0.00748 2.05048 R16 2.04238 0.00026 0.00000 0.00772 0.00772 2.05010 A1 2.08084 0.00051 0.00000 -0.01559 -0.01593 2.06491 A2 2.08183 0.00032 0.00000 0.01569 0.01536 2.09719 A3 2.10998 -0.00093 0.00000 -0.00445 -0.00421 2.10577 A4 2.07824 0.00050 0.00000 -0.01060 -0.01097 2.06727 A5 2.11278 -0.00086 0.00000 -0.00654 -0.00611 2.10667 A6 2.08245 0.00026 0.00000 0.01267 0.01212 2.09457 A7 2.10240 -0.00025 0.00000 0.00116 0.00079 2.10319 A8 2.12256 0.00027 0.00000 0.00076 0.00069 2.12326 A9 1.73753 -0.00033 0.00000 0.02152 0.02169 1.75922 A10 1.98636 0.00002 0.00000 -0.01235 -0.01232 1.97404 A11 1.76780 0.00097 0.00000 0.01572 0.01520 1.78299 A12 1.55708 -0.00071 0.00000 -0.01336 -0.01315 1.54393 A13 2.09081 -0.00023 0.00000 0.02902 0.02741 2.11822 A14 2.11100 0.00027 0.00000 0.02390 0.01865 2.12965 A15 1.76867 -0.00045 0.00000 -0.04508 -0.04440 1.72427 A16 1.97888 0.00004 0.00000 0.00682 0.00452 1.98340 A17 1.76492 0.00102 0.00000 0.00338 0.00412 1.76905 A18 1.59827 -0.00069 0.00000 -0.08512 -0.08471 1.51355 A19 1.60814 -0.00063 0.00000 -0.05871 -0.05751 1.55062 A20 1.62210 -0.00064 0.00000 -0.06024 -0.05909 1.56301 A21 1.92259 0.00131 0.00000 -0.01534 -0.01585 1.90674 A22 1.98265 0.00030 0.00000 0.01390 0.00938 1.99203 A23 2.09024 -0.00043 0.00000 0.02859 0.02608 2.11632 A24 2.09183 0.00008 0.00000 0.02455 0.02176 2.11359 A25 1.91175 0.00160 0.00000 0.01588 0.01530 1.92705 A26 1.58587 -0.00076 0.00000 -0.00072 -0.00052 1.58535 A27 1.58338 -0.00080 0.00000 -0.00775 -0.00748 1.57589 A28 2.10392 0.00007 0.00000 -0.00110 -0.00117 2.10275 A29 2.10313 -0.00043 0.00000 -0.00033 -0.00019 2.10294 A30 1.99122 0.00031 0.00000 -0.00243 -0.00248 1.98874 D1 -0.00637 0.00008 0.00000 0.01644 0.01664 0.01027 D2 -2.99758 0.00078 0.00000 0.04965 0.04946 -2.94811 D3 2.97865 -0.00063 0.00000 -0.01433 -0.01363 2.96502 D4 -0.01256 0.00006 0.00000 0.01887 0.01920 0.00664 D5 0.01960 -0.00042 0.00000 -0.00043 0.00011 0.01971 D6 -2.61996 -0.00061 0.00000 -0.13888 -0.13960 -2.75956 D7 1.93893 0.00043 0.00000 -0.01480 -0.01455 1.92437 D8 -2.96533 0.00028 0.00000 0.03313 0.03374 -2.93159 D9 0.67830 0.00009 0.00000 -0.10532 -0.10597 0.57232 D10 -1.04600 0.00112 0.00000 0.01876 0.01907 -1.02693 D11 2.92383 -0.00013 0.00000 0.07768 0.07783 3.00167 D12 -0.64061 -0.00001 0.00000 0.04556 0.04562 -0.59499 D13 1.01756 -0.00100 0.00000 0.04336 0.04378 1.06134 D14 -0.06702 0.00055 0.00000 0.11294 0.11315 0.04614 D15 2.65172 0.00067 0.00000 0.08082 0.08094 2.73266 D16 -1.97330 -0.00032 0.00000 0.07862 0.07910 -1.89419 D17 -0.88618 -0.00053 0.00000 -0.02385 -0.02360 -0.90978 D18 1.26063 -0.00039 0.00000 -0.02141 -0.02123 1.23940 D19 -3.03104 -0.00011 0.00000 -0.02403 -0.02387 -3.05491 D20 -3.04867 -0.00047 0.00000 -0.03800 -0.03802 -3.08669 D21 -0.90186 -0.00033 0.00000 -0.03556 -0.03565 -0.93751 D22 1.08965 -0.00006 0.00000 -0.03818 -0.03829 1.05137 D23 1.24240 -0.00042 0.00000 -0.02370 -0.02360 1.21880 D24 -2.89398 -0.00028 0.00000 -0.02126 -0.02123 -2.91521 D25 -0.90246 0.00000 0.00000 -0.02388 -0.02387 -0.92633 D26 3.05565 0.00013 0.00000 0.00151 0.00209 3.05774 D27 -1.24191 0.00035 0.00000 0.00738 0.00878 -1.23313 D28 0.91101 0.00053 0.00000 0.00141 0.00235 0.91335 D29 -1.06730 0.00009 0.00000 0.01756 0.01706 -1.05024 D30 0.91833 0.00031 0.00000 0.02343 0.02374 0.94207 D31 3.07125 0.00049 0.00000 0.01746 0.01731 3.08856 D32 0.92596 0.00010 0.00000 0.00556 0.00412 0.93007 D33 2.91158 0.00032 0.00000 0.01143 0.01080 2.92238 D34 -1.21868 0.00049 0.00000 0.00546 0.00437 -1.21432 D35 -0.01271 0.00002 0.00000 0.00981 0.00970 -0.00301 D36 -1.81348 -0.00016 0.00000 0.00032 0.00036 -1.81311 D37 1.78451 -0.00011 0.00000 0.01074 0.01065 1.79516 D38 -1.84208 0.00014 0.00000 0.07965 0.08023 -1.76185 D39 2.64033 -0.00003 0.00000 0.07017 0.07089 2.71123 D40 -0.04486 0.00002 0.00000 0.08059 0.08118 0.03631 D41 1.83528 0.00016 0.00000 -0.06440 -0.06510 1.77018 D42 0.03451 -0.00001 0.00000 -0.07389 -0.07444 -0.03993 D43 -2.65069 0.00004 0.00000 -0.06346 -0.06415 -2.71484 Item Value Threshold Converged? Maximum Force 0.016609 0.000450 NO RMS Force 0.002561 0.000300 NO Maximum Displacement 0.128563 0.001800 NO RMS Displacement 0.041060 0.001200 NO Predicted change in Energy=-4.315862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161937 -0.883544 -0.258167 2 1 0 -1.677590 -1.479430 -1.011814 3 6 0 -1.333731 0.513695 -0.279318 4 1 0 -1.982351 0.945369 -1.040938 5 6 0 -0.536755 1.334374 0.495805 6 1 0 -0.581707 2.411191 0.382565 7 1 0 -0.177716 1.022894 1.473399 8 6 0 -0.203006 -1.459483 0.540002 9 1 0 0.071572 -2.497889 0.428492 10 1 0 0.077929 -1.036201 1.496786 11 6 0 1.540127 -0.468637 -0.270098 12 1 0 2.138468 -0.944655 0.493336 13 1 0 1.437764 -1.048163 -1.176719 14 6 0 1.330171 0.894329 -0.268392 15 1 0 1.093332 1.415856 -1.189962 16 1 0 1.792982 1.521608 0.486105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090395 0.000000 3 C 1.407920 2.151125 0.000000 4 H 2.151914 2.444049 1.089549 0.000000 5 C 2.424560 3.389973 1.381847 2.145380 0.000000 6 H 3.406242 4.275767 2.145721 2.477257 1.083687 7 H 2.757085 3.832431 2.160479 3.095902 1.087023 8 C 1.374164 2.140777 2.417283 3.383601 2.814069 9 H 2.144564 2.484212 3.397869 4.270112 3.880830 10 H 2.154166 3.093764 2.747637 3.822489 2.645643 11 C 2.733759 3.453339 3.037124 3.873172 2.854977 12 H 3.385434 4.136878 3.844469 4.786161 3.514370 13 H 2.762115 3.149384 3.305437 3.961035 3.517463 14 C 3.061297 3.903080 2.690980 3.401799 2.064715 15 H 3.352868 4.011537 2.744777 3.115028 2.346408 16 H 3.882041 4.826475 3.373143 4.113035 2.337268 6 7 8 9 10 6 H 0.000000 7 H 1.811214 0.000000 8 C 3.892341 2.652182 0.000000 9 H 4.952570 3.681018 1.079868 0.000000 10 H 3.682542 2.075036 1.083296 1.810477 0.000000 11 C 3.636146 2.866257 2.162534 2.600490 2.362632 12 H 4.321264 3.193193 2.397859 2.586271 2.293711 13 H 4.298460 3.731243 2.410071 2.558298 2.999487 14 C 2.525845 2.307398 2.923108 3.684679 2.900156 15 H 2.503855 2.977158 3.597339 4.356695 3.776538 16 H 2.537957 2.259892 3.588005 4.372977 3.241183 11 12 13 14 15 11 C 0.000000 12 H 1.080480 0.000000 13 H 1.080875 1.814052 0.000000 14 C 1.379043 2.148356 2.147070 0.000000 15 H 2.144083 3.081853 2.488012 1.085069 0.000000 16 H 2.144028 2.490355 3.081378 1.084869 1.819312 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 1.391059 0.421085 -0.286771 2 1 0 2.069641 0.791790 -1.055578 3 6 0 1.068504 -0.949388 -0.285280 4 1 0 1.516203 -1.588751 -1.045475 5 6 0 0.048556 -1.433307 0.511608 6 1 0 -0.283519 -2.460483 0.416676 7 1 0 -0.165816 -1.004133 1.487042 8 6 0 0.702711 1.303674 0.510438 9 1 0 0.802703 2.371387 0.383536 10 1 0 0.307091 1.016271 1.477088 11 6 0 -1.287541 0.967063 -0.265542 12 1 0 -1.672701 1.630645 0.495213 13 1 0 -1.004635 1.463502 -1.183040 14 6 0 -1.562094 -0.384171 -0.242161 15 1 0 -1.534188 -0.967359 -1.156758 16 1 0 -2.201952 -0.802608 0.527535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4222621 3.8659239 2.4645873 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 144.1662020906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981242 0.007744 -0.000715 0.192622 Ang= 22.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113091032615 A.U. after 15 cycles NFock= 14 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 -0.001552212 -0.001147697 -0.003014351 2 1 -0.000309374 -0.000085787 0.000071484 3 6 -0.001712666 0.002849997 -0.000034697 4 1 -0.000210306 0.000034232 0.000085402 5 6 -0.001117546 0.001153532 0.001034643 6 1 0.000307553 -0.000209191 -0.000066605 7 1 -0.000654692 -0.000065941 0.000128084 8 6 0.004329928 -0.001360944 0.000679453 9 1 -0.000496635 -0.000988918 0.000525757 10 1 0.000629486 0.000168168 0.000542953 11 6 -0.000568116 -0.003040423 0.001040307 12 1 0.000188710 -0.000315181 0.000648171 13 1 -0.000473859 -0.000347497 -0.000543917 14 6 0.001008510 0.003374463 -0.000711615 15 1 0.000341627 -0.000101481 -0.000162691 16 1 0.000289592 0.000082668 -0.000222378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329928 RMS 0.001263303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004367628 RMS 0.000827743 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10854 0.00089 0.00535 0.00876 0.01023 Eigenvalues --- 0.01718 0.01775 0.02264 0.02916 0.03051 Eigenvalues --- 0.03157 0.03250 0.03683 0.04149 0.04349 Eigenvalues --- 0.04602 0.04898 0.05046 0.05347 0.06440 Eigenvalues --- 0.06777 0.07057 0.08231 0.10419 0.10736 Eigenvalues --- 0.10969 0.13322 0.13627 0.25742 0.25841 Eigenvalues --- 0.25879 0.25960 0.26483 0.26940 0.27063 Eigenvalues --- 0.27529 0.27897 0.28113 0.41141 0.46225 Eigenvalues --- 0.46702 0.65742 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D39 D43 1 -0.59632 -0.57066 0.17036 -0.16704 0.16473 D6 D9 D15 D12 R5 1 0.14818 0.14659 -0.14429 -0.14288 0.13988 RFO step: Lambda0=3.131452869D-06 Lambda=-5.93977661D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02306808 RMS(Int)= 0.00033193 Iteration 2 RMS(Cart)= 0.00024942 RMS(Int)= 0.00023050 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06055 0.00014 0.00000 -0.00170 -0.00170 2.05885 R2 2.66058 0.00347 0.00000 0.00269 0.00290 2.66348 R3 2.59679 0.00437 0.00000 0.01382 0.01392 2.61071 R4 2.05895 0.00008 0.00000 0.00063 0.00063 2.05958 R5 2.61131 0.00102 0.00000 -0.00701 -0.00689 2.60442 R6 2.04787 -0.00021 0.00000 -0.00457 -0.00457 2.04330 R7 2.05418 -0.00008 0.00000 -0.00354 -0.00354 2.05064 R8 3.90175 0.00220 0.00000 0.13255 0.13247 4.03422 R9 2.04065 0.00077 0.00000 0.00501 0.00501 2.04567 R10 2.04713 0.00071 0.00000 0.00626 0.00626 2.05339 R11 4.08660 -0.00126 0.00000 -0.12534 -0.12541 3.96119 R12 2.04181 0.00070 0.00000 0.00592 0.00592 2.04773 R13 2.04256 0.00069 0.00000 0.00627 0.00627 2.04882 R14 2.60601 0.00380 0.00000 0.00652 0.00631 2.61232 R15 2.05048 0.00001 0.00000 -0.00452 -0.00452 2.04596 R16 2.05010 0.00002 0.00000 -0.00530 -0.00530 2.04480 A1 2.06491 -0.00005 0.00000 0.00249 0.00238 2.06729 A2 2.09719 -0.00004 0.00000 -0.00076 -0.00090 2.09629 A3 2.10577 0.00012 0.00000 -0.00118 -0.00092 2.10484 A4 2.06727 -0.00005 0.00000 -0.00162 -0.00176 2.06551 A5 2.10667 -0.00009 0.00000 -0.00176 -0.00147 2.10520 A6 2.09457 0.00012 0.00000 0.00289 0.00275 2.09732 A7 2.10319 -0.00001 0.00000 0.01222 0.01190 2.11509 A8 2.12326 -0.00012 0.00000 0.00386 0.00301 2.12626 A9 1.75922 0.00005 0.00000 -0.02627 -0.02606 1.73316 A10 1.97404 0.00004 0.00000 0.00559 0.00528 1.97932 A11 1.78299 0.00005 0.00000 0.00018 0.00021 1.78320 A12 1.54393 0.00009 0.00000 -0.02421 -0.02424 1.51969 A13 2.11822 0.00004 0.00000 -0.00751 -0.00815 2.11007 A14 2.12965 0.00002 0.00000 -0.00709 -0.00790 2.12175 A15 1.72427 -0.00023 0.00000 0.02342 0.02351 1.74778 A16 1.98340 -0.00014 0.00000 -0.00586 -0.00647 1.97693 A17 1.76905 0.00073 0.00000 0.01463 0.01461 1.78366 A18 1.51355 -0.00025 0.00000 0.02105 0.02120 1.53476 A19 1.55062 -0.00068 0.00000 0.01851 0.01875 1.56937 A20 1.56301 -0.00035 0.00000 0.01737 0.01764 1.58065 A21 1.90674 0.00095 0.00000 0.01243 0.01218 1.91892 A22 1.99203 0.00010 0.00000 0.00116 0.00064 1.99268 A23 2.11632 0.00017 0.00000 -0.00791 -0.00829 2.10803 A24 2.11359 -0.00027 0.00000 -0.01079 -0.01120 2.10239 A25 1.92705 -0.00037 0.00000 -0.01349 -0.01378 1.91326 A26 1.58535 0.00015 0.00000 -0.01758 -0.01740 1.56795 A27 1.57589 0.00049 0.00000 -0.01459 -0.01434 1.56155 A28 2.10275 0.00003 0.00000 0.00494 0.00451 2.10726 A29 2.10294 -0.00012 0.00000 0.00992 0.00961 2.11254 A30 1.98874 -0.00001 0.00000 0.00552 0.00509 1.99383 D1 0.01027 -0.00042 0.00000 -0.01397 -0.01399 -0.00372 D2 -2.94811 -0.00029 0.00000 -0.01123 -0.01133 -2.95944 D3 2.96502 -0.00022 0.00000 -0.01074 -0.01071 2.95431 D4 0.00664 -0.00009 0.00000 -0.00800 -0.00805 -0.00140 D5 0.01971 -0.00041 0.00000 -0.05551 -0.05538 -0.03567 D6 -2.75956 -0.00010 0.00000 0.01464 0.01448 -2.74508 D7 1.92437 0.00034 0.00000 -0.02397 -0.02404 1.90033 D8 -2.93159 -0.00062 0.00000 -0.05914 -0.05907 -2.99066 D9 0.57232 -0.00030 0.00000 0.01101 0.01079 0.58312 D10 -1.02693 0.00014 0.00000 -0.02761 -0.02773 -1.05466 D11 3.00167 -0.00039 0.00000 -0.03557 -0.03560 2.96607 D12 -0.59499 -0.00059 0.00000 0.02225 0.02236 -0.57263 D13 1.06134 -0.00048 0.00000 -0.02254 -0.02241 1.03893 D14 0.04614 -0.00024 0.00000 -0.03230 -0.03240 0.01373 D15 2.73266 -0.00044 0.00000 0.02552 0.02556 2.75822 D16 -1.89419 -0.00033 0.00000 -0.01927 -0.01922 -1.91341 D17 -0.90978 -0.00010 0.00000 -0.00569 -0.00580 -0.91558 D18 1.23940 -0.00009 0.00000 -0.01175 -0.01185 1.22755 D19 -3.05491 -0.00009 0.00000 -0.00670 -0.00684 -3.06175 D20 -3.08669 -0.00013 0.00000 -0.00874 -0.00875 -3.09544 D21 -0.93751 -0.00012 0.00000 -0.01480 -0.01480 -0.95231 D22 1.05137 -0.00012 0.00000 -0.00975 -0.00979 1.04157 D23 1.21880 -0.00019 0.00000 -0.00908 -0.00888 1.20992 D24 -2.91521 -0.00019 0.00000 -0.01514 -0.01493 -2.93014 D25 -0.92633 -0.00019 0.00000 -0.01009 -0.00993 -0.93625 D26 3.05774 -0.00021 0.00000 0.00048 0.00050 3.05824 D27 -1.23313 -0.00009 0.00000 0.00087 0.00088 -1.23226 D28 0.91335 -0.00032 0.00000 -0.00095 -0.00098 0.91237 D29 -1.05024 -0.00001 0.00000 0.00543 0.00548 -1.04476 D30 0.94207 0.00011 0.00000 0.00582 0.00585 0.94792 D31 3.08856 -0.00012 0.00000 0.00400 0.00399 3.09255 D32 0.93007 -0.00019 0.00000 0.00390 0.00383 0.93390 D33 2.92238 -0.00007 0.00000 0.00429 0.00421 2.92659 D34 -1.21432 -0.00030 0.00000 0.00247 0.00235 -1.21197 D35 -0.00301 -0.00033 0.00000 0.00553 0.00557 0.00256 D36 -1.81311 -0.00027 0.00000 0.03472 0.03485 -1.77826 D37 1.79516 -0.00002 0.00000 -0.01719 -0.01728 1.77788 D38 -1.76185 -0.00021 0.00000 -0.02260 -0.02246 -1.78432 D39 2.71123 -0.00015 0.00000 0.00660 0.00682 2.71805 D40 0.03631 0.00010 0.00000 -0.04532 -0.04531 -0.00900 D41 1.77018 -0.00025 0.00000 0.03083 0.03070 1.80088 D42 -0.03993 -0.00020 0.00000 0.06002 0.05999 0.02006 D43 -2.71484 0.00005 0.00000 0.00811 0.00785 -2.70699 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.074851 0.001800 NO RMS Displacement 0.023064 0.001200 NO Predicted change in Energy=-3.137331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148541 -0.869427 -0.269419 2 1 0 -1.654700 -1.469461 -1.024909 3 6 0 -1.350713 0.525445 -0.273611 4 1 0 -2.003508 0.951405 -1.035363 5 6 0 -0.576364 1.349344 0.514429 6 1 0 -0.609925 2.424303 0.402727 7 1 0 -0.197528 1.027808 1.479132 8 6 0 -0.169231 -1.435680 0.523631 9 1 0 0.084871 -2.483768 0.429866 10 1 0 0.093440 -1.015114 1.490507 11 6 0 1.531475 -0.495645 -0.262415 12 1 0 2.141629 -0.965533 0.499909 13 1 0 1.440870 -1.072020 -1.176226 14 6 0 1.348590 0.874506 -0.277098 15 1 0 1.094587 1.389058 -1.195198 16 1 0 1.802602 1.506093 0.475119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.409453 2.153255 0.000000 4 H 2.152456 2.445888 1.089885 0.000000 5 C 2.421724 3.387924 1.378199 2.144050 0.000000 6 H 3.404489 4.276809 2.147525 2.485881 1.081269 7 H 2.749792 3.824908 2.157385 3.096786 1.085151 8 C 1.381528 2.146097 2.424357 3.390164 2.814640 9 H 2.148582 2.484210 3.407514 4.278860 3.890646 10 H 2.158954 3.096730 2.751547 3.826801 2.644244 11 C 2.705966 3.417810 3.057738 3.897115 2.906967 12 H 3.380285 4.122029 3.875282 4.818078 3.570203 13 H 2.751071 3.124645 3.340591 3.997228 3.576388 14 C 3.045822 3.882416 2.721782 3.437651 2.134815 15 H 3.315033 3.969723 2.752207 3.132934 2.390916 16 H 3.860916 4.801764 3.386098 4.132276 2.384448 6 7 8 9 10 6 H 0.000000 7 H 1.810778 0.000000 8 C 3.886940 2.642453 0.000000 9 H 4.957080 3.675850 1.082519 0.000000 10 H 3.675266 2.063571 1.086609 1.811622 0.000000 11 C 3.681590 2.888485 2.096172 2.554320 2.326054 12 H 4.367092 3.225515 2.358321 2.557381 2.275702 13 H 4.350073 3.760924 2.369428 2.532054 2.988356 14 C 2.588400 2.344851 2.877831 3.657156 2.875847 15 H 2.555476 2.992006 3.539881 4.319623 3.741036 16 H 2.582370 2.288519 3.541823 4.344150 3.210721 11 12 13 14 15 11 C 0.000000 12 H 1.083615 0.000000 13 H 1.084190 1.819844 0.000000 14 C 1.382381 2.149045 2.146139 0.000000 15 H 2.147804 3.084443 2.485393 1.082677 0.000000 16 H 2.150446 2.494893 3.082930 1.082061 1.817950 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 1.178913 0.821748 -0.288154 2 1 0 1.699692 1.398090 -1.052106 3 6 0 1.325674 -0.580043 -0.288164 4 1 0 1.952297 -1.034717 -1.055278 5 6 0 0.528448 -1.369309 0.512412 6 1 0 0.518162 -2.445213 0.405326 7 1 0 0.173754 -1.028981 1.479842 8 6 0 0.231963 1.429672 0.513304 9 1 0 0.018467 2.486602 0.417562 10 1 0 -0.036003 1.023895 1.485034 11 6 0 -1.513536 0.554469 -0.249055 12 1 0 -2.095811 1.051349 0.517944 13 1 0 -1.410715 1.122970 -1.166498 14 6 0 -1.385189 -0.821902 -0.259451 15 1 0 -1.162322 -1.349952 -1.177973 16 1 0 -1.855152 -1.431850 0.500783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4042199 3.8660839 2.4618450 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 144.0850848240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987740 -0.005621 0.000197 -0.156010 Ang= -17.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112903860410 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 0.000636892 -0.002039135 0.000395969 2 1 -0.000216110 -0.000077344 0.000187110 3 6 -0.000123489 0.001055901 -0.000999254 4 1 -0.000311761 0.000047225 0.000214092 5 6 0.001061012 0.000624269 0.000159234 6 1 -0.000021747 0.000085557 -0.000071331 7 1 0.000128828 0.000116593 0.000070866 8 6 -0.000865132 -0.000123576 0.000001832 9 1 0.000149320 0.000271219 -0.000227873 10 1 -0.000177608 -0.000225380 -0.000098956 11 6 0.000313284 0.000541540 -0.000209224 12 1 0.000019894 0.000106005 -0.000192047 13 1 -0.000009704 0.000011650 0.000213587 14 6 -0.000215555 -0.000436301 0.000356914 15 1 -0.000100610 0.000038399 0.000012535 16 1 -0.000267515 0.000003376 0.000186546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039135 RMS 0.000471844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749642 RMS 0.000273659 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10874 0.00092 0.00723 0.01004 0.01032 Eigenvalues --- 0.01769 0.01836 0.02271 0.02956 0.03053 Eigenvalues --- 0.03157 0.03251 0.03695 0.04161 0.04345 Eigenvalues --- 0.04605 0.04891 0.05059 0.05361 0.06444 Eigenvalues --- 0.06786 0.07067 0.08260 0.10481 0.10730 Eigenvalues --- 0.10974 0.13326 0.13651 0.25742 0.25842 Eigenvalues --- 0.25879 0.25960 0.26484 0.26942 0.27064 Eigenvalues --- 0.27530 0.27897 0.28117 0.41176 0.46274 Eigenvalues --- 0.46778 0.65871 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D39 D43 1 0.59544 0.57040 -0.17129 0.16735 -0.16551 D15 D6 D12 D9 R3 1 0.14515 -0.14514 0.14476 -0.14369 -0.14067 RFO step: Lambda0=5.690698707D-08 Lambda=-7.83153980D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00800036 RMS(Int)= 0.00003621 Iteration 2 RMS(Cart)= 0.00003458 RMS(Int)= 0.00002049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05885 0.00001 0.00000 0.00040 0.00040 2.05925 R2 2.66348 0.00175 0.00000 0.00204 0.00206 2.66554 R3 2.61071 -0.00062 0.00000 -0.00296 -0.00296 2.60775 R4 2.05958 0.00006 0.00000 -0.00031 -0.00031 2.05928 R5 2.60442 0.00094 0.00000 0.00308 0.00310 2.60752 R6 2.04330 0.00009 0.00000 0.00109 0.00109 2.04439 R7 2.05064 0.00007 0.00000 0.00089 0.00089 2.05153 R8 4.03422 -0.00073 0.00000 -0.03365 -0.03367 4.00054 R9 2.04567 -0.00021 0.00000 -0.00121 -0.00121 2.04445 R10 2.05339 -0.00022 0.00000 -0.00174 -0.00174 2.05166 R11 3.96119 0.00054 0.00000 0.03462 0.03463 3.99582 R12 2.04773 -0.00017 0.00000 -0.00157 -0.00157 2.04617 R13 2.04882 -0.00019 0.00000 -0.00154 -0.00154 2.04728 R14 2.61232 -0.00025 0.00000 -0.00107 -0.00109 2.61123 R15 2.04596 0.00003 0.00000 0.00117 0.00117 2.04714 R16 2.04480 0.00002 0.00000 0.00128 0.00128 2.04608 A1 2.06729 0.00000 0.00000 -0.00181 -0.00180 2.06549 A2 2.09629 0.00007 0.00000 0.00030 0.00029 2.09659 A3 2.10484 -0.00009 0.00000 0.00199 0.00199 2.10683 A4 2.06551 0.00006 0.00000 -0.00006 -0.00008 2.06543 A5 2.10520 -0.00005 0.00000 0.00162 0.00163 2.10684 A6 2.09732 0.00000 0.00000 -0.00063 -0.00064 2.09667 A7 2.11509 0.00002 0.00000 -0.00316 -0.00319 2.11190 A8 2.12626 0.00003 0.00000 -0.00112 -0.00118 2.12508 A9 1.73316 -0.00008 0.00000 0.00954 0.00956 1.74272 A10 1.97932 -0.00003 0.00000 -0.00078 -0.00080 1.97852 A11 1.78320 0.00016 0.00000 -0.00117 -0.00115 1.78205 A12 1.51969 -0.00014 0.00000 0.00485 0.00483 1.52453 A13 2.11007 -0.00005 0.00000 0.00164 0.00161 2.11168 A14 2.12175 0.00005 0.00000 0.00295 0.00289 2.12464 A15 1.74778 0.00003 0.00000 -0.00424 -0.00425 1.74353 A16 1.97693 0.00002 0.00000 0.00170 0.00165 1.97859 A17 1.78366 0.00003 0.00000 -0.00320 -0.00321 1.78045 A18 1.53476 -0.00011 0.00000 -0.00794 -0.00791 1.52685 A19 1.56937 0.00007 0.00000 -0.00591 -0.00590 1.56347 A20 1.58065 -0.00015 0.00000 -0.00789 -0.00786 1.57279 A21 1.91892 0.00012 0.00000 -0.00148 -0.00149 1.91742 A22 1.99268 -0.00003 0.00000 0.00072 0.00066 1.99334 A23 2.10803 -0.00007 0.00000 0.00253 0.00251 2.11054 A24 2.10239 0.00008 0.00000 0.00304 0.00299 2.10538 A25 1.91326 0.00040 0.00000 0.00456 0.00452 1.91778 A26 1.56795 -0.00015 0.00000 0.00352 0.00354 1.57149 A27 1.56155 -0.00037 0.00000 0.00111 0.00114 1.56269 A28 2.10726 -0.00009 0.00000 -0.00156 -0.00158 2.10568 A29 2.11254 0.00011 0.00000 -0.00180 -0.00182 2.11072 A30 1.99383 0.00001 0.00000 -0.00029 -0.00030 1.99353 D1 -0.00372 0.00016 0.00000 0.00405 0.00403 0.00031 D2 -2.95944 0.00008 0.00000 -0.00151 -0.00154 -2.96098 D3 2.95431 0.00009 0.00000 0.00706 0.00704 2.96136 D4 -0.00140 0.00002 0.00000 0.00151 0.00148 0.00007 D5 -0.03567 0.00026 0.00000 0.02116 0.02116 -0.01451 D6 -2.74508 0.00020 0.00000 0.00338 0.00336 -2.74172 D7 1.90033 0.00030 0.00000 0.01488 0.01486 1.91519 D8 -2.99066 0.00033 0.00000 0.01831 0.01831 -2.97235 D9 0.58312 0.00027 0.00000 0.00053 0.00051 0.58363 D10 -1.05466 0.00037 0.00000 0.01203 0.01200 -1.04266 D11 2.96607 -0.00003 0.00000 0.00602 0.00601 2.97208 D12 -0.57263 0.00003 0.00000 -0.00958 -0.00957 -0.58220 D13 1.03893 -0.00018 0.00000 0.00198 0.00197 1.04089 D14 0.01373 -0.00012 0.00000 0.00029 0.00028 0.01401 D15 2.75822 -0.00005 0.00000 -0.01530 -0.01530 2.74291 D16 -1.91341 -0.00026 0.00000 -0.00374 -0.00376 -1.91718 D17 -0.91558 0.00013 0.00000 0.00681 0.00680 -0.90878 D18 1.22755 0.00006 0.00000 0.00764 0.00763 1.23518 D19 -3.06175 0.00008 0.00000 0.00730 0.00728 -3.05446 D20 -3.09544 0.00008 0.00000 0.00703 0.00702 -3.08842 D21 -0.95231 0.00001 0.00000 0.00786 0.00786 -0.94445 D22 1.04157 0.00003 0.00000 0.00752 0.00751 1.04909 D23 1.20992 0.00013 0.00000 0.00685 0.00686 1.21678 D24 -2.93014 0.00006 0.00000 0.00767 0.00769 -2.92244 D25 -0.93625 0.00008 0.00000 0.00734 0.00735 -0.92891 D26 3.05824 0.00004 0.00000 -0.00227 -0.00228 3.05596 D27 -1.23226 0.00001 0.00000 -0.00163 -0.00163 -1.23388 D28 0.91237 0.00006 0.00000 -0.00213 -0.00214 0.91023 D29 -1.04476 0.00000 0.00000 -0.00332 -0.00333 -1.04810 D30 0.94792 -0.00002 0.00000 -0.00268 -0.00268 0.94524 D31 3.09255 0.00003 0.00000 -0.00318 -0.00320 3.08935 D32 0.93390 0.00000 0.00000 -0.00349 -0.00351 0.93040 D33 2.92659 -0.00003 0.00000 -0.00285 -0.00285 2.92374 D34 -1.21197 0.00002 0.00000 -0.00336 -0.00337 -1.21534 D35 0.00256 0.00014 0.00000 -0.00327 -0.00328 -0.00072 D36 -1.77826 0.00010 0.00000 -0.01008 -0.01007 -1.78833 D37 1.77788 0.00000 0.00000 0.00038 0.00037 1.77825 D38 -1.78432 0.00000 0.00000 0.00396 0.00396 -1.78035 D39 2.71805 -0.00003 0.00000 -0.00284 -0.00282 2.71523 D40 -0.00900 -0.00013 0.00000 0.00762 0.00762 -0.00138 D41 1.80088 0.00006 0.00000 -0.01274 -0.01275 1.78813 D42 0.02006 0.00003 0.00000 -0.01954 -0.01954 0.00052 D43 -2.70699 -0.00007 0.00000 -0.00908 -0.00910 -2.71608 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.023998 0.001800 NO RMS Displacement 0.007997 0.001200 NO Predicted change in Energy=-3.936234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152998 -0.874380 -0.265759 2 1 0 -1.667377 -1.473484 -1.016724 3 6 0 -1.347399 0.522669 -0.275402 4 1 0 -2.004629 0.948284 -1.033289 5 6 0 -0.565687 1.348379 0.506317 6 1 0 -0.601279 2.423365 0.390028 7 1 0 -0.192583 1.032373 1.475599 8 6 0 -0.177006 -1.444707 0.525733 9 1 0 0.082129 -2.490162 0.424083 10 1 0 0.092542 -1.026136 1.490548 11 6 0 1.535711 -0.488053 -0.263261 12 1 0 2.141453 -0.960905 0.499571 13 1 0 1.440219 -1.064655 -1.175463 14 6 0 1.346471 0.880701 -0.272531 15 1 0 1.099331 1.397773 -1.191820 16 1 0 1.798655 1.510253 0.483454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089706 0.000000 3 C 1.410543 2.153270 0.000000 4 H 2.153250 2.445194 1.089721 0.000000 5 C 2.425220 3.390617 1.379838 2.144998 0.000000 6 H 3.407282 4.277961 2.147589 2.484167 1.081843 7 H 2.755074 3.829622 2.158565 3.095981 1.085621 8 C 1.379961 2.145043 2.425326 3.390747 2.820067 9 H 2.147597 2.484015 3.407342 4.278015 3.893690 10 H 2.158475 3.095779 2.755142 3.829650 2.653356 11 C 2.716323 3.434902 3.055164 3.897436 2.894927 12 H 3.383286 4.131473 3.869581 4.815045 3.558292 13 H 2.754731 3.138390 3.331744 3.992382 3.560165 14 C 3.054129 3.896061 2.717559 3.437032 2.116996 15 H 3.330655 3.991172 2.755379 3.140340 2.378738 16 H 3.867823 4.813170 3.383613 4.132951 2.369987 6 7 8 9 10 6 H 0.000000 7 H 1.811174 0.000000 8 C 3.893636 2.653001 0.000000 9 H 4.960943 3.686381 1.081878 0.000000 10 H 3.686677 2.078216 1.085691 1.811305 0.000000 11 C 3.670131 2.884845 2.114497 2.567837 2.334120 12 H 4.357506 3.220794 2.368543 2.566152 2.276911 13 H 4.334138 3.753891 2.377797 2.536735 2.987529 14 C 2.571482 2.334020 2.892357 3.666954 2.883889 15 H 2.538928 2.986249 3.557909 4.331500 3.752874 16 H 2.569471 2.275467 3.554829 4.353540 3.218436 11 12 13 14 15 11 C 0.000000 12 H 1.082786 0.000000 13 H 1.083375 1.818854 0.000000 14 C 1.381805 2.149338 2.146739 0.000000 15 H 2.146856 3.083859 2.485966 1.083298 0.000000 16 H 2.149407 2.494874 3.083932 1.082737 1.818860 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 1.253617 0.715638 -0.285601 2 1 0 1.832942 1.238290 -1.046309 3 6 0 1.266115 -0.694849 -0.285883 4 1 0 1.854868 -1.206806 -1.046648 5 6 0 0.392808 -1.407505 0.509989 6 1 0 0.288231 -2.478855 0.402017 7 1 0 0.073906 -1.039480 1.480263 8 6 0 0.367801 1.412451 0.510687 9 1 0 0.244586 2.481896 0.403141 10 1 0 0.056805 1.038666 1.481404 11 6 0 -1.462282 0.679508 -0.253962 12 1 0 -1.993835 1.231695 0.510869 13 1 0 -1.302939 1.232814 -1.171657 14 6 0 -1.451248 -0.702253 -0.254048 15 1 0 -1.282649 -1.253069 -1.171495 16 1 0 -1.972775 -1.263090 0.511323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987643 3.8651325 2.4560791 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 144.0456446051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998996 0.001519 0.000499 0.044769 Ang= 5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861040269 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000335588 -0.000795199 0.000086416 2 1 -0.000046480 -0.000028521 0.000044045 3 6 0.000139551 0.000850215 0.000084074 4 1 -0.000048581 0.000019619 0.000042986 5 6 -0.000269977 -0.000152946 -0.000033956 6 1 0.000012056 -0.000021949 -0.000054012 7 1 -0.000000367 0.000025871 -0.000043883 8 6 -0.000312937 0.000041747 -0.000043568 9 1 -0.000029457 -0.000002717 -0.000025215 10 1 0.000032400 -0.000023440 -0.000062448 11 6 0.000041988 0.000372944 -0.000024726 12 1 0.000002259 0.000025521 0.000000437 13 1 -0.000000608 -0.000009923 0.000028524 14 6 0.000156921 -0.000288816 -0.000019308 15 1 -0.000018545 0.000011180 0.000029920 16 1 0.000006189 -0.000023585 -0.000009285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850215 RMS 0.000202946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677960 RMS 0.000093356 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10959 0.00102 0.00756 0.00990 0.01036 Eigenvalues --- 0.01769 0.01821 0.02270 0.02959 0.03056 Eigenvalues --- 0.03161 0.03249 0.03681 0.04159 0.04342 Eigenvalues --- 0.04592 0.04895 0.05057 0.05360 0.06444 Eigenvalues --- 0.06783 0.07051 0.08273 0.10480 0.10720 Eigenvalues --- 0.10976 0.13325 0.13646 0.25742 0.25841 Eigenvalues --- 0.25879 0.25960 0.26481 0.26944 0.27064 Eigenvalues --- 0.27528 0.27897 0.28117 0.41061 0.46273 Eigenvalues --- 0.46773 0.65741 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D43 D39 1 0.58386 0.58136 -0.17278 -0.17155 0.16569 R3 D9 D6 D12 R5 1 -0.14278 -0.14261 -0.14124 0.13936 -0.13800 RFO step: Lambda0=1.081606601D-06 Lambda=-2.81022534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142966 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00001 0.00000 -0.00003 -0.00003 2.05922 R2 2.66554 0.00068 0.00000 0.00089 0.00089 2.66643 R3 2.60775 -0.00028 0.00000 -0.00053 -0.00053 2.60722 R4 2.05928 0.00001 0.00000 -0.00006 -0.00006 2.05921 R5 2.60752 -0.00029 0.00000 -0.00026 -0.00026 2.60726 R6 2.04439 -0.00002 0.00000 0.00016 0.00016 2.04455 R7 2.05153 -0.00005 0.00000 -0.00010 -0.00010 2.05143 R8 4.00054 0.00009 0.00000 -0.00461 -0.00461 3.99593 R9 2.04445 0.00000 0.00000 0.00005 0.00005 2.04450 R10 2.05166 -0.00006 0.00000 -0.00021 -0.00021 2.05144 R11 3.99582 0.00014 0.00000 0.00120 0.00120 3.99702 R12 2.04617 -0.00001 0.00000 0.00001 0.00001 2.04618 R13 2.04728 -0.00002 0.00000 -0.00008 -0.00008 2.04720 R14 2.61123 -0.00026 0.00000 -0.00024 -0.00024 2.61099 R15 2.04714 -0.00002 0.00000 0.00010 0.00010 2.04723 R16 2.04608 -0.00002 0.00000 0.00013 0.00013 2.04621 A1 2.06549 0.00004 0.00000 -0.00008 -0.00008 2.06541 A2 2.09659 0.00001 0.00000 0.00022 0.00022 2.09681 A3 2.10683 -0.00005 0.00000 0.00010 0.00010 2.10693 A4 2.06543 0.00003 0.00000 -0.00006 -0.00006 2.06537 A5 2.10684 -0.00003 0.00000 0.00011 0.00011 2.10695 A6 2.09667 0.00000 0.00000 0.00013 0.00013 2.09680 A7 2.11190 -0.00002 0.00000 -0.00076 -0.00076 2.11114 A8 2.12508 0.00002 0.00000 0.00019 0.00019 2.12527 A9 1.74272 0.00001 0.00000 0.00120 0.00120 1.74392 A10 1.97852 0.00001 0.00000 0.00003 0.00003 1.97855 A11 1.78205 0.00000 0.00000 -0.00059 -0.00059 1.78146 A12 1.52453 -0.00004 0.00000 0.00082 0.00082 1.52535 A13 2.11168 -0.00003 0.00000 -0.00034 -0.00034 2.11134 A14 2.12464 0.00003 0.00000 0.00045 0.00045 2.12509 A15 1.74353 0.00000 0.00000 0.00038 0.00038 1.74390 A16 1.97859 0.00001 0.00000 0.00010 0.00010 1.97869 A17 1.78045 0.00006 0.00000 0.00057 0.00057 1.78103 A18 1.52685 -0.00007 0.00000 -0.00149 -0.00149 1.52536 A19 1.56347 -0.00001 0.00000 -0.00002 -0.00002 1.56346 A20 1.57279 -0.00005 0.00000 -0.00071 -0.00071 1.57208 A21 1.91742 0.00007 0.00000 0.00041 0.00041 1.91783 A22 1.99334 0.00000 0.00000 -0.00006 -0.00006 1.99328 A23 2.11054 -0.00002 0.00000 -0.00022 -0.00022 2.11032 A24 2.10538 0.00001 0.00000 0.00039 0.00039 2.10577 A25 1.91778 0.00003 0.00000 0.00022 0.00022 1.91800 A26 1.57149 -0.00004 0.00000 0.00059 0.00059 1.57208 A27 1.56269 0.00000 0.00000 0.00116 0.00116 1.56385 A28 2.10568 0.00002 0.00000 0.00005 0.00005 2.10573 A29 2.11072 -0.00002 0.00000 -0.00057 -0.00057 2.11016 A30 1.99353 0.00000 0.00000 -0.00028 -0.00028 1.99325 D1 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00029 D2 -2.96098 -0.00001 0.00000 -0.00115 -0.00115 -2.96213 D3 2.96136 0.00001 0.00000 0.00156 0.00156 2.96291 D4 0.00007 -0.00001 0.00000 0.00042 0.00042 0.00049 D5 -0.01451 0.00002 0.00000 0.00264 0.00264 -0.01187 D6 -2.74172 0.00000 0.00000 0.00203 0.00203 -2.73969 D7 1.91519 0.00008 0.00000 0.00348 0.00348 1.91866 D8 -2.97235 0.00001 0.00000 0.00107 0.00107 -2.97128 D9 0.58363 -0.00001 0.00000 0.00046 0.00046 0.58409 D10 -1.04266 0.00007 0.00000 0.00191 0.00191 -1.04075 D11 2.97208 -0.00003 0.00000 -0.00045 -0.00045 2.97162 D12 -0.58220 0.00000 0.00000 -0.00203 -0.00203 -0.58424 D13 1.04089 -0.00003 0.00000 -0.00026 -0.00026 1.04063 D14 0.01401 -0.00004 0.00000 -0.00159 -0.00160 0.01242 D15 2.74291 -0.00002 0.00000 -0.00317 -0.00317 2.73974 D16 -1.91718 -0.00005 0.00000 -0.00140 -0.00140 -1.91857 D17 -0.90878 -0.00002 0.00000 -0.00073 -0.00073 -0.90952 D18 1.23518 0.00000 0.00000 -0.00037 -0.00037 1.23481 D19 -3.05446 0.00000 0.00000 -0.00066 -0.00066 -3.05513 D20 -3.08842 0.00000 0.00000 -0.00015 -0.00015 -3.08857 D21 -0.94445 0.00001 0.00000 0.00021 0.00021 -0.94424 D22 1.04909 0.00001 0.00000 -0.00008 -0.00008 1.04901 D23 1.21678 0.00000 0.00000 -0.00033 -0.00033 1.21644 D24 -2.92244 0.00001 0.00000 0.00003 0.00003 -2.92242 D25 -0.92891 0.00001 0.00000 -0.00026 -0.00026 -0.92917 D26 3.05596 0.00000 0.00000 -0.00239 -0.00239 3.05358 D27 -1.23388 0.00001 0.00000 -0.00244 -0.00244 -1.23633 D28 0.91023 0.00002 0.00000 -0.00223 -0.00223 0.90800 D29 -1.04810 -0.00001 0.00000 -0.00241 -0.00241 -1.05050 D30 0.94524 -0.00001 0.00000 -0.00246 -0.00246 0.94278 D31 3.08935 0.00000 0.00000 -0.00225 -0.00225 3.08710 D32 0.93040 -0.00002 0.00000 -0.00260 -0.00260 0.92780 D33 2.92374 -0.00001 0.00000 -0.00266 -0.00266 2.92108 D34 -1.21534 0.00000 0.00000 -0.00244 -0.00244 -1.21778 D35 -0.00072 0.00000 0.00000 0.00166 0.00166 0.00093 D36 -1.78833 0.00001 0.00000 0.00073 0.00073 -1.78760 D37 1.77825 0.00001 0.00000 0.00300 0.00300 1.78125 D38 -1.78035 -0.00002 0.00000 0.00151 0.00151 -1.77884 D39 2.71523 -0.00001 0.00000 0.00058 0.00058 2.71581 D40 -0.00138 0.00000 0.00000 0.00285 0.00285 0.00147 D41 1.78813 0.00000 0.00000 0.00123 0.00123 1.78936 D42 0.00052 0.00001 0.00000 0.00030 0.00030 0.00083 D43 -2.71608 0.00001 0.00000 0.00257 0.00257 -2.71351 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004378 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-8.643050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153362 -0.874844 -0.265882 2 1 0 -1.669694 -1.473683 -1.015694 3 6 0 -1.347104 0.522773 -0.275274 4 1 0 -2.005709 0.948577 -1.031812 5 6 0 -0.564333 1.348078 0.505569 6 1 0 -0.599822 2.423056 0.388388 7 1 0 -0.191878 1.032821 1.475287 8 6 0 -0.177434 -1.445767 0.524775 9 1 0 0.081460 -2.491183 0.421850 10 1 0 0.092944 -1.028154 1.489645 11 6 0 1.535931 -0.487174 -0.262158 12 1 0 2.141010 -0.959060 0.501805 13 1 0 1.441927 -1.064602 -1.173944 14 6 0 1.345757 0.881316 -0.272274 15 1 0 1.098963 1.397816 -1.192039 16 1 0 1.798896 1.511345 0.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089691 0.000000 3 C 1.411014 2.153631 0.000000 4 H 2.153605 2.445509 1.089688 0.000000 5 C 2.425587 3.390929 1.379700 2.144926 0.000000 6 H 3.407437 4.277926 2.147080 2.483460 1.081929 7 H 2.755958 3.830338 2.158508 3.095582 1.085570 8 C 1.379682 2.144916 2.425562 3.390934 2.820572 9 H 2.147163 2.483622 3.407449 4.278009 3.894096 10 H 2.158392 3.095499 2.755731 3.830086 2.654599 11 C 2.717093 3.437593 3.054841 3.898329 2.892864 12 H 3.383684 4.133897 3.868671 4.815220 3.555528 13 H 2.756103 3.142383 3.332575 3.994907 3.559053 14 C 3.054462 3.897646 2.716627 3.437114 2.114557 15 H 3.331024 3.992752 2.754887 3.141096 2.377162 16 H 3.869149 4.815301 3.383685 4.133510 2.368971 6 7 8 9 10 6 H 0.000000 7 H 1.811221 0.000000 8 C 3.894201 2.654633 0.000000 9 H 4.961352 3.688231 1.081904 0.000000 10 H 3.688299 2.080613 1.085578 1.811290 0.000000 11 C 3.667982 2.883474 2.115132 2.568930 2.333170 12 H 4.354737 3.218326 2.369091 2.568178 2.274901 13 H 4.332825 3.753254 2.377659 2.536250 2.985931 14 C 2.568797 2.332647 2.893218 3.667970 2.884437 15 H 2.536679 2.985652 3.558455 4.331774 3.753510 16 H 2.567876 2.275327 3.556986 4.355862 3.220711 11 12 13 14 15 11 C 0.000000 12 H 1.082791 0.000000 13 H 1.083334 1.818788 0.000000 14 C 1.381678 2.149095 2.146824 0.000000 15 H 2.146814 3.083802 2.486253 1.083350 0.000000 16 H 2.149012 2.494054 3.083483 1.082807 1.818797 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 1.260412 0.704973 -0.285271 2 1 0 1.846555 1.221824 -1.044697 3 6 0 1.259871 -0.706040 -0.284916 4 1 0 1.845853 -1.223684 -1.043922 5 6 0 0.378990 -1.410294 0.509846 6 1 0 0.265010 -2.480704 0.401212 7 1 0 0.063386 -1.040070 1.480305 8 6 0 0.380464 1.410277 0.509563 9 1 0 0.266859 2.480647 0.400400 10 1 0 0.065056 1.040542 1.480281 11 6 0 -1.456464 0.691315 -0.253702 12 1 0 -1.983013 1.247282 0.511858 13 1 0 -1.293209 1.243990 -1.171041 14 6 0 -1.456538 -0.690363 -0.254278 15 1 0 -1.292577 -1.242262 -1.171977 16 1 0 -1.984330 -1.246770 0.510128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991691 3.8663229 2.4557223 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 144.0484439168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000164 0.000175 0.004349 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860254206 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 -0.000011335 -0.000134794 -0.000023117 2 1 -0.000001770 -0.000000842 -0.000000873 3 6 -0.000047443 0.000107942 -0.000039269 4 1 -0.000002549 0.000004259 -0.000000277 5 6 -0.000028649 0.000033335 0.000058222 6 1 0.000002328 0.000001013 -0.000002467 7 1 -0.000002869 -0.000001235 -0.000000613 8 6 -0.000002899 -0.000017984 0.000039098 9 1 -0.000013147 -0.000006243 0.000003079 10 1 0.000014841 -0.000006041 -0.000011207 11 6 0.000018638 -0.000010034 -0.000004659 12 1 0.000025522 0.000013496 -0.000013157 13 1 -0.000018967 -0.000005641 0.000013052 14 6 0.000058097 0.000021360 -0.000020128 15 1 0.000019429 0.000000563 -0.000001883 16 1 -0.000009225 0.000000848 0.000004200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134794 RMS 0.000031909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134546 RMS 0.000019288 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10872 0.00122 0.00662 0.00959 0.01039 Eigenvalues --- 0.01726 0.01821 0.02283 0.02960 0.03061 Eigenvalues --- 0.03167 0.03236 0.03649 0.04160 0.04346 Eigenvalues --- 0.04552 0.04897 0.05059 0.05360 0.06446 Eigenvalues --- 0.06785 0.07060 0.08260 0.10479 0.10714 Eigenvalues --- 0.10975 0.13325 0.13620 0.25741 0.25841 Eigenvalues --- 0.25879 0.25960 0.26475 0.26954 0.27065 Eigenvalues --- 0.27528 0.27897 0.28117 0.41052 0.46272 Eigenvalues --- 0.46771 0.65543 Eigenvectors required to have negative eigenvalues: R11 R8 R14 D39 D43 1 0.58472 0.57797 -0.17524 0.17141 -0.16999 R3 R5 D9 D12 D6 1 -0.14544 -0.14039 -0.13995 0.13485 -0.13200 RFO step: Lambda0=2.994250205D-08 Lambda=-1.78517511D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063608 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00000 0.00000 -0.00003 -0.00003 2.05919 R2 2.66643 0.00013 0.00000 0.00011 0.00011 2.66654 R3 2.60722 0.00004 0.00000 0.00012 0.00012 2.60734 R4 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05919 R5 2.60726 0.00005 0.00000 0.00007 0.00007 2.60732 R6 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R7 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 3.99593 0.00006 0.00000 0.00036 0.00036 3.99629 R9 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R10 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R11 3.99702 0.00004 0.00000 -0.00064 -0.00064 3.99638 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 -0.00001 0.00000 0.00000 0.00000 2.04721 R14 2.61099 0.00003 0.00000 0.00010 0.00010 2.61109 R15 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R16 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 A1 2.06541 0.00001 0.00000 0.00003 0.00003 2.06544 A2 2.09681 0.00001 0.00000 0.00002 0.00002 2.09683 A3 2.10693 -0.00001 0.00000 -0.00005 -0.00005 2.10689 A4 2.06537 0.00001 0.00000 0.00007 0.00007 2.06544 A5 2.10695 -0.00001 0.00000 -0.00007 -0.00007 2.10688 A6 2.09680 0.00000 0.00000 0.00003 0.00003 2.09684 A7 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11112 A8 2.12527 0.00000 0.00000 -0.00004 -0.00004 2.12523 A9 1.74392 0.00000 0.00000 0.00013 0.00013 1.74405 A10 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A11 1.78146 0.00000 0.00000 -0.00010 -0.00010 1.78136 A12 1.52535 0.00000 0.00000 -0.00005 -0.00005 1.52530 A13 2.11134 -0.00001 0.00000 -0.00019 -0.00019 2.11115 A14 2.12509 0.00001 0.00000 0.00012 0.00012 2.12521 A15 1.74390 0.00000 0.00000 0.00001 0.00001 1.74391 A16 1.97869 0.00000 0.00000 -0.00003 -0.00003 1.97865 A17 1.78103 0.00001 0.00000 0.00021 0.00021 1.78124 A18 1.52536 -0.00002 0.00000 0.00007 0.00007 1.52544 A19 1.56346 0.00001 0.00000 0.00041 0.00041 1.56387 A20 1.57208 -0.00002 0.00000 0.00002 0.00002 1.57210 A21 1.91783 0.00002 0.00000 0.00001 0.00001 1.91784 A22 1.99328 0.00000 0.00000 -0.00002 -0.00002 1.99326 A23 2.11032 -0.00001 0.00000 -0.00016 -0.00016 2.11016 A24 2.10577 0.00001 0.00000 0.00000 0.00000 2.10577 A25 1.91800 0.00000 0.00000 -0.00002 -0.00002 1.91798 A26 1.57208 0.00000 0.00000 0.00004 0.00004 1.57212 A27 1.56385 0.00000 0.00000 0.00003 0.00003 1.56388 A28 2.10573 0.00000 0.00000 0.00002 0.00002 2.10575 A29 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A30 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99323 D1 0.00029 0.00000 0.00000 -0.00017 -0.00017 0.00013 D2 -2.96213 0.00000 0.00000 -0.00039 -0.00039 -2.96252 D3 2.96291 0.00000 0.00000 -0.00018 -0.00018 2.96273 D4 0.00049 -0.00001 0.00000 -0.00040 -0.00040 0.00009 D5 -0.01187 -0.00001 0.00000 -0.00024 -0.00024 -0.01211 D6 -2.73969 -0.00001 0.00000 0.00006 0.00006 -2.73963 D7 1.91866 0.00001 0.00000 -0.00006 -0.00006 1.91860 D8 -2.97128 0.00000 0.00000 -0.00023 -0.00023 -2.97151 D9 0.58409 0.00000 0.00000 0.00007 0.00007 0.58416 D10 -1.04075 0.00001 0.00000 -0.00005 -0.00005 -1.04080 D11 2.97162 0.00000 0.00000 -0.00011 -0.00011 2.97151 D12 -0.58424 0.00000 0.00000 -0.00009 -0.00009 -0.58433 D13 1.04063 0.00000 0.00000 -0.00007 -0.00007 1.04056 D14 0.01242 0.00000 0.00000 -0.00034 -0.00034 0.01208 D15 2.73974 0.00000 0.00000 -0.00032 -0.00032 2.73942 D16 -1.91857 0.00000 0.00000 -0.00030 -0.00030 -1.91888 D17 -0.90952 -0.00001 0.00000 0.00103 0.00103 -0.90848 D18 1.23481 0.00000 0.00000 0.00107 0.00107 1.23587 D19 -3.05513 0.00000 0.00000 0.00105 0.00105 -3.05408 D20 -3.08857 0.00000 0.00000 0.00103 0.00103 -3.08753 D21 -0.94424 0.00000 0.00000 0.00107 0.00107 -0.94318 D22 1.04901 0.00000 0.00000 0.00105 0.00105 1.05006 D23 1.21644 0.00000 0.00000 0.00099 0.00099 1.21744 D24 -2.92242 0.00000 0.00000 0.00102 0.00102 -2.92139 D25 -0.92917 0.00000 0.00000 0.00101 0.00101 -0.92816 D26 3.05358 0.00000 0.00000 0.00110 0.00110 3.05468 D27 -1.23633 0.00000 0.00000 0.00108 0.00108 -1.23524 D28 0.90800 0.00001 0.00000 0.00109 0.00109 0.90909 D29 -1.05050 0.00000 0.00000 0.00097 0.00097 -1.04953 D30 0.94278 0.00000 0.00000 0.00096 0.00096 0.94373 D31 3.08710 0.00000 0.00000 0.00097 0.00097 3.08807 D32 0.92780 -0.00001 0.00000 0.00097 0.00097 0.92876 D33 2.92108 0.00000 0.00000 0.00095 0.00095 2.92203 D34 -1.21778 0.00000 0.00000 0.00096 0.00096 -1.21682 D35 0.00093 0.00000 0.00000 -0.00128 -0.00128 -0.00034 D36 -1.78760 0.00000 0.00000 -0.00132 -0.00132 -1.78892 D37 1.78125 0.00000 0.00000 -0.00127 -0.00127 1.77998 D38 -1.77884 -0.00002 0.00000 -0.00173 -0.00173 -1.78057 D39 2.71581 -0.00002 0.00000 -0.00177 -0.00177 2.71404 D40 0.00147 -0.00002 0.00000 -0.00171 -0.00171 -0.00024 D41 1.78936 -0.00001 0.00000 -0.00124 -0.00124 1.78811 D42 0.00083 -0.00001 0.00000 -0.00129 -0.00129 -0.00046 D43 -2.71351 -0.00001 0.00000 -0.00123 -0.00123 -2.71474 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002213 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-7.428743D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153350 -0.874980 -0.265739 2 1 0 -1.669751 -1.474105 -1.015257 3 6 0 -1.347189 0.522680 -0.275540 4 1 0 -2.005802 0.948286 -1.032167 5 6 0 -0.564576 1.348186 0.505311 6 1 0 -0.599987 2.423127 0.387810 7 1 0 -0.192418 1.033142 1.475197 8 6 0 -0.177186 -1.445560 0.524982 9 1 0 0.081506 -2.491074 0.422373 10 1 0 0.093358 -1.027725 1.489689 11 6 0 1.535696 -0.487307 -0.262512 12 1 0 2.141502 -0.959594 0.500634 13 1 0 1.440898 -1.064238 -1.174530 14 6 0 1.345987 0.881306 -0.271812 15 1 0 1.099947 1.398528 -1.191352 16 1 0 1.798917 1.510643 0.483995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 C 1.411071 2.153689 0.000000 4 H 2.153690 2.445648 1.089677 0.000000 5 C 2.425622 3.390997 1.379736 2.144969 0.000000 6 H 3.407469 4.278014 2.147101 2.483507 1.081924 7 H 2.755936 3.830295 2.158507 3.095551 1.085557 8 C 1.379746 2.144971 2.425636 3.391024 2.820545 9 H 2.147121 2.483527 3.407486 4.278053 3.894126 10 H 2.158504 3.095571 2.755896 3.830254 2.654586 11 C 2.716849 3.437337 3.054712 3.898140 2.893048 12 H 3.383865 4.133799 3.869179 4.815560 3.556505 13 H 2.755330 3.141575 3.331654 3.993777 3.558592 14 C 3.054712 3.898120 2.716951 3.437603 2.114745 15 H 3.332109 3.994278 2.755775 3.142250 2.377359 16 H 3.869003 4.815406 3.383925 4.134112 2.369166 6 7 8 9 10 6 H 0.000000 7 H 1.811238 0.000000 8 C 3.894139 2.654639 0.000000 9 H 4.961350 3.688302 1.081919 0.000000 10 H 3.688258 2.080638 1.085559 1.811268 0.000000 11 C 3.668062 2.884055 2.114796 2.568817 2.332938 12 H 4.355605 3.219931 2.369192 2.568100 2.275470 13 H 4.332185 3.753369 2.377382 2.536515 2.985843 14 C 2.568876 2.332763 2.892964 3.667935 2.883810 15 H 2.536401 2.985665 3.558891 4.332474 3.753386 16 H 2.568388 2.275061 3.556094 4.355116 3.219265 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083335 1.818784 0.000000 14 C 1.381729 2.149053 2.146869 0.000000 15 H 2.146857 3.083568 2.486312 1.083332 0.000000 16 H 2.149038 2.493935 3.083650 1.082800 1.818768 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 1.260078 0.705728 -0.285059 2 1 0 1.846114 1.223143 -1.044163 3 6 0 1.260321 -0.705343 -0.285109 4 1 0 1.846632 -1.222504 -1.044174 5 6 0 0.379876 -1.410253 0.509618 6 1 0 0.266356 -2.480673 0.400660 7 1 0 0.064305 -1.040433 1.480227 8 6 0 0.379458 1.410292 0.509798 9 1 0 0.265546 2.480677 0.400939 10 1 0 0.063987 1.040205 1.480340 11 6 0 -1.456554 0.690685 -0.254130 12 1 0 -1.984092 1.246885 0.510588 13 1 0 -1.292809 1.242836 -1.171697 14 6 0 -1.456412 -0.691044 -0.253881 15 1 0 -1.292974 -1.243476 -1.171332 16 1 0 -1.983661 -1.247050 0.511183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991519 3.8662247 2.4556602 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 144.0473267460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000018 -0.000255 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860188728 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000005252 -0.000047685 -0.000004178 2 1 -0.000001079 -0.000000331 0.000000112 3 6 -0.000020088 0.000034365 -0.000013330 4 1 0.000002691 0.000000456 -0.000003271 5 6 -0.000004601 0.000015867 0.000019037 6 1 0.000000219 0.000000764 0.000000432 7 1 0.000002092 -0.000001943 0.000000026 8 6 -0.000001318 -0.000006167 0.000004860 9 1 -0.000003502 -0.000002042 0.000003625 10 1 0.000002706 -0.000001533 -0.000002262 11 6 0.000004362 -0.000005407 0.000001746 12 1 -0.000000233 0.000000022 -0.000000200 13 1 0.000005452 0.000002502 0.000000733 14 6 0.000021134 0.000011350 -0.000007271 15 1 -0.000009140 -0.000000425 0.000003107 16 1 0.000006558 0.000000209 -0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047685 RMS 0.000010912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046236 RMS 0.000006593 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10921 0.00180 0.00673 0.00984 0.01057 Eigenvalues --- 0.01721 0.01873 0.02293 0.02945 0.03066 Eigenvalues --- 0.03188 0.03213 0.03617 0.04159 0.04350 Eigenvalues --- 0.04497 0.04896 0.05057 0.05353 0.06447 Eigenvalues --- 0.06790 0.07054 0.08281 0.10459 0.10708 Eigenvalues --- 0.10969 0.13325 0.13580 0.25739 0.25840 Eigenvalues --- 0.25878 0.25960 0.26469 0.26957 0.27065 Eigenvalues --- 0.27527 0.27897 0.28117 0.40949 0.46272 Eigenvalues --- 0.46774 0.65173 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 D39 1 0.58410 0.57425 -0.17846 -0.17654 0.16596 R3 R5 D9 D12 R2 1 -0.14825 -0.14485 -0.13890 0.13402 0.12687 RFO step: Lambda0=2.491560298D-09 Lambda=-1.90224741D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015857 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R2 2.66654 0.00005 0.00000 0.00005 0.00005 2.66659 R3 2.60734 0.00001 0.00000 0.00004 0.00004 2.60738 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60732 0.00002 0.00000 0.00007 0.00007 2.60739 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R8 3.99629 0.00002 0.00000 -0.00001 -0.00001 3.99628 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99638 0.00002 0.00000 -0.00006 -0.00006 3.99633 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61109 0.00001 0.00000 0.00006 0.00006 2.61115 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A2 2.09683 0.00000 0.00000 0.00002 0.00002 2.09685 A3 2.10689 0.00000 0.00000 -0.00003 -0.00003 2.10686 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A5 2.10688 0.00000 0.00000 -0.00002 -0.00002 2.10685 A6 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A7 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11112 A8 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A9 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 1.78136 0.00000 0.00000 0.00001 0.00001 1.78137 A12 1.52530 0.00000 0.00000 0.00004 0.00004 1.52535 A13 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A14 2.12521 0.00000 0.00000 0.00001 0.00001 2.12521 A15 1.74391 0.00000 0.00000 0.00008 0.00008 1.74399 A16 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A17 1.78124 0.00000 0.00000 0.00007 0.00007 1.78131 A18 1.52544 0.00000 0.00000 -0.00005 -0.00005 1.52539 A19 1.56387 0.00000 0.00000 0.00009 0.00009 1.56395 A20 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A21 1.91784 0.00001 0.00000 0.00005 0.00005 1.91789 A22 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A23 2.11016 0.00000 0.00000 -0.00002 -0.00002 2.11014 A24 2.10577 0.00000 0.00000 -0.00002 -0.00002 2.10575 A25 1.91798 0.00000 0.00000 -0.00006 -0.00006 1.91791 A26 1.57212 0.00000 0.00000 -0.00003 -0.00003 1.57210 A27 1.56388 0.00000 0.00000 0.00010 0.00010 1.56398 A28 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A29 2.11013 0.00000 0.00000 -0.00001 -0.00001 2.11012 A30 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 D1 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D2 -2.96252 0.00000 0.00000 -0.00008 -0.00008 -2.96260 D3 2.96273 0.00000 0.00000 -0.00006 -0.00006 2.96268 D4 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D5 -0.01211 0.00000 0.00000 -0.00002 -0.00002 -0.01213 D6 -2.73963 0.00000 0.00000 0.00011 0.00011 -2.73952 D7 1.91860 0.00000 0.00000 0.00011 0.00011 1.91872 D8 -2.97151 0.00000 0.00000 -0.00004 -0.00004 -2.97155 D9 0.58416 0.00000 0.00000 0.00009 0.00009 0.58424 D10 -1.04080 0.00000 0.00000 0.00009 0.00009 -1.04071 D11 2.97151 0.00000 0.00000 0.00008 0.00008 2.97160 D12 -0.58433 0.00000 0.00000 0.00009 0.00009 -0.58424 D13 1.04056 0.00000 0.00000 0.00011 0.00011 1.04067 D14 0.01208 0.00000 0.00000 0.00008 0.00008 0.01216 D15 2.73942 0.00000 0.00000 0.00009 0.00009 2.73950 D16 -1.91888 0.00000 0.00000 0.00011 0.00011 -1.91877 D17 -0.90848 0.00000 0.00000 -0.00031 -0.00031 -0.90879 D18 1.23587 0.00000 0.00000 -0.00034 -0.00034 1.23553 D19 -3.05408 0.00000 0.00000 -0.00033 -0.00033 -3.05440 D20 -3.08753 0.00000 0.00000 -0.00029 -0.00029 -3.08782 D21 -0.94318 0.00000 0.00000 -0.00032 -0.00032 -0.94350 D22 1.05006 0.00000 0.00000 -0.00031 -0.00031 1.04975 D23 1.21744 0.00000 0.00000 -0.00032 -0.00032 1.21712 D24 -2.92139 0.00000 0.00000 -0.00036 -0.00036 -2.92175 D25 -0.92816 0.00000 0.00000 -0.00034 -0.00034 -0.92849 D26 3.05468 0.00000 0.00000 -0.00024 -0.00024 3.05444 D27 -1.23524 0.00000 0.00000 -0.00025 -0.00025 -1.23549 D28 0.90909 0.00000 0.00000 -0.00026 -0.00026 0.90883 D29 -1.04953 0.00000 0.00000 -0.00020 -0.00020 -1.04973 D30 0.94373 0.00000 0.00000 -0.00021 -0.00021 0.94352 D31 3.08807 0.00000 0.00000 -0.00023 -0.00023 3.08784 D32 0.92876 0.00000 0.00000 -0.00024 -0.00024 0.92852 D33 2.92203 0.00000 0.00000 -0.00025 -0.00025 2.92178 D34 -1.21682 0.00000 0.00000 -0.00027 -0.00027 -1.21709 D35 -0.00034 0.00000 0.00000 0.00033 0.00033 -0.00002 D36 -1.78892 0.00001 0.00000 0.00041 0.00041 -1.78851 D37 1.77998 0.00000 0.00000 0.00040 0.00040 1.78039 D38 -1.78057 0.00000 0.00000 0.00019 0.00019 -1.78038 D39 2.71404 0.00000 0.00000 0.00028 0.00028 2.71432 D40 -0.00024 0.00000 0.00000 0.00027 0.00027 0.00002 D41 1.78811 0.00000 0.00000 0.00034 0.00034 1.78845 D42 -0.00046 0.00001 0.00000 0.00042 0.00042 -0.00004 D43 -2.71474 0.00000 0.00000 0.00041 0.00041 -2.71433 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-8.265441D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3797 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3797 -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(5,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3408 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1393 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.7157 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.341 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7152 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.14 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.9585 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.7666 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.9269 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3654 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0643 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.3935 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.9599 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.7653 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.9187 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3685 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0575 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.401 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6029 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0746 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8841 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2055 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9034 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6515 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8919 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.076 -DE/DX = 0.0 ! ! A27 A(5,14,16) 89.604 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6505 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9017 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2039 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0073 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.7398 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.7521 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -0.694 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -156.9692 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 109.9278 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -170.255 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 33.4697 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -59.6332 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 170.2551 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -33.4797 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 59.6197 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 0.6918 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 156.957 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -109.9435 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -52.0523 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) 70.8104 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) -174.9856 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -176.9027 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -54.04 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 60.164 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.754 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -167.3834 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -53.1794 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) 175.0201 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) -70.7743 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 52.087 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -60.1336 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 54.072 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 176.9333 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 53.2143 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 167.4199 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -69.7188 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0197 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.4974 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 101.9855 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) -102.0192 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5031 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.014 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) 102.4514 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0263 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153350 -0.874980 -0.265739 2 1 0 -1.669751 -1.474105 -1.015257 3 6 0 -1.347189 0.522680 -0.275540 4 1 0 -2.005802 0.948286 -1.032167 5 6 0 -0.564576 1.348186 0.505311 6 1 0 -0.599987 2.423127 0.387810 7 1 0 -0.192418 1.033142 1.475197 8 6 0 -0.177186 -1.445560 0.524982 9 1 0 0.081506 -2.491074 0.422373 10 1 0 0.093358 -1.027725 1.489689 11 6 0 1.535696 -0.487307 -0.262512 12 1 0 2.141502 -0.959594 0.500634 13 1 0 1.440898 -1.064238 -1.174530 14 6 0 1.345987 0.881306 -0.271812 15 1 0 1.099947 1.398528 -1.191352 16 1 0 1.798917 1.510643 0.483995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 C 1.411071 2.153689 0.000000 4 H 2.153690 2.445648 1.089677 0.000000 5 C 2.425622 3.390997 1.379736 2.144969 0.000000 6 H 3.407469 4.278014 2.147101 2.483507 1.081924 7 H 2.755936 3.830295 2.158507 3.095551 1.085557 8 C 1.379746 2.144971 2.425636 3.391024 2.820545 9 H 2.147121 2.483527 3.407486 4.278053 3.894126 10 H 2.158504 3.095571 2.755896 3.830254 2.654586 11 C 2.716849 3.437337 3.054712 3.898140 2.893048 12 H 3.383865 4.133799 3.869179 4.815560 3.556505 13 H 2.755330 3.141575 3.331654 3.993777 3.558592 14 C 3.054712 3.898120 2.716951 3.437603 2.114745 15 H 3.332109 3.994278 2.755775 3.142250 2.377359 16 H 3.869003 4.815406 3.383925 4.134112 2.369166 6 7 8 9 10 6 H 0.000000 7 H 1.811238 0.000000 8 C 3.894139 2.654639 0.000000 9 H 4.961350 3.688302 1.081919 0.000000 10 H 3.688258 2.080638 1.085559 1.811268 0.000000 11 C 3.668062 2.884055 2.114796 2.568817 2.332938 12 H 4.355605 3.219931 2.369192 2.568100 2.275470 13 H 4.332185 3.753369 2.377382 2.536515 2.985843 14 C 2.568876 2.332763 2.892964 3.667935 2.883810 15 H 2.536401 2.985665 3.558891 4.332474 3.753386 16 H 2.568388 2.275061 3.556094 4.355116 3.219265 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083335 1.818784 0.000000 14 C 1.381729 2.149053 2.146869 0.000000 15 H 2.146857 3.083568 2.486312 1.083332 0.000000 16 H 2.149038 2.493935 3.083650 1.082800 1.818768 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 1.260078 0.705728 -0.285059 2 1 0 1.846114 1.223143 -1.044163 3 6 0 1.260321 -0.705343 -0.285109 4 1 0 1.846632 -1.222504 -1.044174 5 6 0 0.379876 -1.410253 0.509618 6 1 0 0.266356 -2.480673 0.400660 7 1 0 0.064305 -1.040433 1.480227 8 6 0 0.379458 1.410292 0.509798 9 1 0 0.265546 2.480677 0.400939 10 1 0 0.063987 1.040205 1.480340 11 6 0 -1.456554 0.690685 -0.254130 12 1 0 -1.984092 1.246885 0.510588 13 1 0 -1.292809 1.242836 -1.171697 14 6 0 -1.456412 -0.691044 -0.253881 15 1 0 -1.292974 -1.243476 -1.171332 16 1 0 -1.983661 -1.247050 0.511183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991519 3.8662247 2.4556602 ********************************************************************** 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 -- -1.05767 -0.95268 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80597 -0.75184 1 1 C 1S 0.42080 -0.30398 -0.28787 -0.26958 -0.18322 2 1PX -0.08917 -0.01587 0.08314 -0.14992 -0.01604 3 1PY -0.06854 0.06945 -0.20464 0.20395 -0.12110 4 1PZ 0.05900 -0.01161 -0.06471 0.17740 -0.00870 5 2 H 1S 0.13873 -0.12361 -0.13520 -0.18303 -0.11912 6 3 C 1S 0.42079 -0.30403 0.28782 -0.26962 0.18315 7 1PX -0.08919 -0.01583 -0.08308 -0.14986 0.01602 8 1PY 0.06850 -0.06942 -0.20469 -0.20398 -0.12118 9 1PZ 0.05900 -0.01162 0.06469 0.17737 0.00872 10 4 H 1S 0.13873 -0.12363 0.13518 -0.18306 0.11908 11 5 C 1S 0.34936 -0.08933 0.47058 0.36867 0.04137 12 1PX 0.04146 -0.11783 0.05602 -0.05847 0.16478 13 1PY 0.09847 -0.03984 -0.01111 -0.08497 0.02309 14 1PZ -0.05784 0.03548 -0.05756 0.12102 -0.05070 15 6 H 1S 0.12145 -0.01630 0.22680 0.21651 -0.00733 16 7 H 1S 0.16152 -0.00775 0.17525 0.23628 -0.03397 17 8 C 1S 0.34935 -0.08927 -0.47058 0.36871 -0.04129 18 1PX 0.04149 -0.11782 -0.05603 -0.05847 -0.16478 19 1PY -0.09845 0.03980 -0.01112 0.08493 0.02308 20 1PZ -0.05786 0.03547 0.05758 0.12101 0.05069 21 9 H 1S 0.12145 -0.01626 -0.22680 0.21653 0.00740 22 10 H 1S 0.16152 -0.00773 -0.17523 0.23629 0.03398 23 11 C 1S 0.27702 0.50620 -0.11931 -0.12806 0.40900 24 1PX 0.04594 -0.04482 -0.03281 0.05736 -0.03695 25 1PY -0.06285 -0.14403 -0.08517 0.08314 0.27845 26 1PZ 0.01257 -0.00506 -0.01092 0.06218 -0.00323 27 12 H 1S 0.11320 0.21069 -0.07931 -0.01906 0.28971 28 13 H 1S 0.11891 0.19663 -0.08205 -0.05944 0.27196 29 14 C 1S 0.27702 0.50619 0.11937 -0.12797 -0.40900 30 1PX 0.04592 -0.04486 0.03282 0.05739 0.03693 31 1PY 0.06286 0.14402 -0.08515 -0.08317 0.27844 32 1PZ 0.01255 -0.00512 0.01093 0.06220 0.00314 33 15 H 1S 0.11890 0.19664 0.08208 -0.05939 -0.27196 34 16 H 1S 0.11320 0.21068 0.07934 -0.01900 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.28059 0.00135 0.02507 -0.01990 -0.01974 2 1PX -0.07041 0.13017 0.20766 0.18648 0.14027 3 1PY -0.16668 0.29725 -0.03797 -0.28610 0.05527 4 1PZ 0.11742 -0.23165 -0.13236 -0.16008 -0.07079 5 2 H 1S -0.25961 0.24390 0.13832 0.04716 0.10221 6 3 C 1S 0.28060 0.00140 0.02504 -0.01988 -0.01981 7 1PX 0.07049 0.13029 0.20765 0.18642 0.14036 8 1PY -0.16658 -0.29721 0.03807 0.28616 -0.05520 9 1PZ -0.11739 -0.23169 -0.13231 -0.16007 -0.07088 10 4 H 1S 0.25959 0.24395 0.13829 0.04720 0.10224 11 5 C 1S -0.23981 0.06007 -0.00921 -0.00423 0.02878 12 1PX 0.14988 0.01555 -0.08310 -0.24089 -0.00976 13 1PY 0.11925 -0.34619 -0.09875 -0.04824 -0.04924 14 1PZ -0.25300 -0.15542 0.15885 0.30679 0.14788 15 6 H 1S -0.18744 0.26311 0.05771 0.03527 0.03403 16 7 H 1S -0.24392 -0.14807 0.10467 0.23683 0.10527 17 8 C 1S 0.23980 0.06013 -0.00925 -0.00421 0.02879 18 1PX -0.14992 0.01543 -0.08314 -0.24088 -0.00974 19 1PY 0.11911 0.34624 0.09872 0.04812 0.04888 20 1PZ 0.25307 -0.15533 0.15878 0.30682 0.14797 21 9 H 1S 0.18739 0.26315 0.05772 0.03527 0.03377 22 10 H 1S 0.24396 -0.14803 0.10459 0.23685 0.10540 23 11 C 1S -0.14379 0.01031 -0.00303 -0.02073 0.02208 24 1PX 0.03180 -0.00560 -0.20021 0.10980 0.11574 25 1PY -0.09370 0.09566 0.04473 0.19085 -0.56135 26 1PZ 0.04978 -0.13627 0.42616 -0.22208 -0.02987 27 12 H 1S -0.07763 -0.02119 0.28217 -0.07452 -0.25522 28 13 H 1S -0.12478 0.11909 -0.24207 0.19879 -0.17003 29 14 C 1S 0.14380 0.01038 -0.00307 -0.02076 0.02205 30 1PX -0.03186 -0.00561 -0.20012 0.10980 0.11563 31 1PY -0.09364 -0.09575 -0.04460 -0.19089 0.56137 32 1PZ -0.04965 -0.13629 0.42622 -0.22200 -0.03006 33 15 H 1S 0.12470 0.11917 -0.24209 0.19875 -0.17007 34 16 H 1S 0.07766 -0.02118 0.28215 -0.07453 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.06368 0.02323 -0.06554 0.04693 -0.02033 2 1PX 0.14276 0.28517 -0.25051 0.04224 -0.14730 3 1PY 0.00408 0.18497 -0.02489 -0.38704 0.00564 4 1PZ -0.20139 0.27570 0.20732 0.19866 0.13726 5 2 H 1S 0.12696 0.05508 -0.27244 -0.22271 -0.16171 6 3 C 1S 0.06366 0.02295 0.06562 0.04700 0.02024 7 1PX -0.14276 0.28413 0.25186 0.04252 0.14702 8 1PY 0.00403 -0.18476 -0.02593 0.38704 0.00512 9 1PZ 0.20127 0.27662 -0.20611 0.19829 -0.13782 10 4 H 1S -0.12691 0.05390 0.27284 -0.22224 0.16209 11 5 C 1S 0.05074 -0.00690 -0.05272 0.00571 -0.01050 12 1PX 0.08736 0.31314 -0.11310 0.07419 -0.10615 13 1PY 0.48468 0.04647 0.01154 -0.32983 0.05716 14 1PZ 0.11771 0.22569 0.29522 -0.03706 0.23673 15 6 H 1S -0.34734 -0.08492 -0.05408 0.26960 -0.06279 16 7 H 1S 0.18672 0.09089 0.20070 -0.15824 0.18463 17 8 C 1S -0.05072 -0.00714 0.05266 0.00576 0.01052 18 1PX -0.08760 0.31269 0.11453 0.07437 0.10573 19 1PY 0.48469 -0.04629 0.01121 0.32998 0.05659 20 1PZ -0.11760 0.22682 -0.29420 -0.03767 -0.23679 21 9 H 1S 0.34737 -0.08505 0.05352 0.26976 0.06232 22 10 H 1S -0.18667 0.09163 -0.20022 -0.15875 -0.18436 23 11 C 1S -0.02235 0.01006 0.00112 0.00358 0.00032 24 1PX 0.00038 -0.30355 0.11857 -0.16856 -0.15829 25 1PY -0.00372 0.03417 0.00192 -0.10864 0.00105 26 1PZ -0.04547 -0.18880 -0.27019 -0.04901 0.37588 27 12 H 1S -0.03507 0.02559 -0.20537 -0.00863 0.28237 28 13 H 1S 0.02442 0.09115 0.19999 -0.03151 -0.27947 29 14 C 1S 0.02236 0.01004 -0.00106 0.00357 -0.00035 30 1PX -0.00017 -0.30293 -0.11967 -0.16838 0.15868 31 1PY -0.00335 -0.03428 0.00176 0.10860 0.00087 32 1PZ 0.04546 -0.19018 0.26942 -0.04953 -0.37575 33 15 H 1S -0.02453 0.09225 -0.19954 -0.03111 0.27943 34 16 H 1S 0.03488 0.02446 0.20548 -0.00902 -0.28244 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03067 0.09826 1 1 C 1S -0.00048 0.00637 -0.00425 -0.01677 0.05368 2 1PX 0.20709 0.34151 -0.22886 -0.34368 0.30372 3 1PY 0.03535 0.02183 -0.04739 -0.00934 0.00293 4 1PZ 0.25454 0.29622 -0.20898 -0.29250 0.29852 5 2 H 1S -0.05375 -0.00657 -0.03356 0.01097 -0.00102 6 3 C 1S 0.00050 0.00636 -0.00425 0.01677 -0.05367 7 1PX -0.20613 0.34204 -0.22900 0.34354 -0.30371 8 1PY 0.03522 -0.02183 0.04732 -0.00922 0.00285 9 1PZ -0.25374 0.29697 -0.20912 0.29243 -0.29857 10 4 H 1S 0.05374 -0.00674 -0.03356 -0.01097 0.00098 11 5 C 1S 0.05747 -0.04455 -0.08128 -0.01823 -0.04925 12 1PX -0.46798 0.03590 0.47983 -0.03013 0.34801 13 1PY 0.15998 -0.03847 -0.14464 -0.00646 -0.09818 14 1PZ -0.26443 -0.04216 0.28362 -0.02147 0.17989 15 6 H 1S -0.04131 0.00879 0.00709 -0.00184 -0.02129 16 7 H 1S 0.00650 -0.09707 0.01205 -0.07276 0.01735 17 8 C 1S -0.05757 -0.04440 -0.08126 0.01818 0.04923 18 1PX 0.46805 0.03460 0.47981 0.03037 -0.34793 19 1PY 0.16020 0.03804 0.14477 -0.00636 -0.09827 20 1PZ 0.26432 -0.04283 0.28363 0.02160 -0.17990 21 9 H 1S 0.04133 0.00866 0.00708 0.00186 0.02130 22 10 H 1S -0.00677 -0.09702 0.01201 0.07273 -0.01734 23 11 C 1S 0.02568 0.07506 0.04535 -0.07007 -0.05845 24 1PX -0.21729 0.47761 0.21419 -0.48714 -0.34843 25 1PY 0.02281 0.10003 0.04219 -0.07034 -0.05634 26 1PZ -0.10865 0.18600 0.09091 -0.19701 -0.14648 27 12 H 1S 0.05222 0.01006 0.04856 0.04309 -0.00078 28 13 H 1S 0.07565 0.02336 0.04271 0.03125 0.00193 29 14 C 1S -0.02546 0.07516 0.04534 0.07012 0.05848 30 1PX 0.21860 0.47712 0.21396 0.48730 0.34852 31 1PY 0.02262 -0.09995 -0.04209 -0.07022 -0.05625 32 1PZ 0.10912 0.18552 0.09073 0.19693 0.14637 33 15 H 1S -0.07564 0.02364 0.04276 -0.03130 -0.00198 34 16 H 1S -0.05216 0.01012 0.04854 -0.04301 0.00083 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 -0.14339 0.07212 0.00628 0.02410 -0.24213 2 1PX -0.05722 -0.29667 -0.00664 -0.00119 0.07247 3 1PY 0.56920 0.06218 -0.03695 0.01741 -0.15071 4 1PZ 0.04737 0.29524 -0.00630 0.00462 -0.06983 5 2 H 1S -0.11080 0.31080 0.01449 -0.02083 0.16605 6 3 C 1S 0.14338 0.07206 -0.00613 0.02414 -0.24184 7 1PX 0.05703 -0.29666 0.00660 -0.00118 0.07217 8 1PY 0.56923 -0.06228 -0.03706 -0.01710 0.15068 9 1PZ -0.04734 0.29515 0.00638 0.00457 -0.06965 10 4 H 1S 0.11079 0.31081 -0.01456 -0.02074 0.16603 11 5 C 1S 0.03955 -0.14397 -0.02932 -0.01859 0.14524 12 1PX 0.13001 -0.22013 -0.00111 -0.00919 0.10922 13 1PY 0.22596 -0.08929 0.00181 -0.04003 0.40403 14 1PZ -0.02699 0.31187 -0.00558 -0.01834 0.08008 15 6 H 1S 0.24695 0.04558 0.02652 -0.02837 0.29836 16 7 H 1S -0.07520 -0.20590 0.01971 0.03863 -0.28611 17 8 C 1S -0.03955 -0.14400 0.02913 -0.01880 0.14543 18 1PX -0.13007 -0.22021 0.00103 -0.00923 0.10957 19 1PY 0.22590 0.08920 0.00205 0.04001 -0.40401 20 1PZ 0.02701 0.31193 0.00546 -0.01829 0.07967 21 9 H 1S -0.24693 0.04559 -0.02665 -0.02816 0.29820 22 10 H 1S 0.07520 -0.20592 -0.01943 0.03869 -0.28588 23 11 C 1S -0.01087 0.00309 -0.20517 -0.02420 0.01618 24 1PX -0.00024 0.01143 -0.06763 0.17246 0.00053 25 1PY 0.02358 0.00183 0.62739 -0.02353 0.01617 26 1PZ -0.00049 -0.00454 -0.02751 -0.39917 -0.04776 27 12 H 1S -0.00908 0.00540 -0.16411 0.41296 0.02805 28 13 H 1S -0.00328 -0.00746 -0.16798 -0.36514 -0.06337 29 14 C 1S 0.01087 0.00309 0.20498 -0.02566 0.01622 30 1PX 0.00023 0.01141 0.06872 0.17179 0.00049 31 1PY 0.02358 -0.00189 0.62757 0.01907 -0.01623 32 1PZ 0.00050 -0.00453 0.02450 -0.39947 -0.04773 33 15 H 1S 0.00330 -0.00748 0.16545 -0.36630 -0.06339 34 16 H 1S 0.00906 0.00536 0.16699 0.41186 0.02799 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35195 -0.34046 -0.00620 0.07374 0.15152 2 1PX 0.24863 -0.13151 0.05832 0.04252 -0.07856 3 1PY -0.03112 0.05523 -0.03319 0.00473 -0.28448 4 1PZ -0.17395 0.15559 -0.08055 -0.07037 0.10161 5 2 H 1S 0.04799 0.39985 -0.05183 -0.11418 0.11017 6 3 C 1S 0.35218 0.34039 -0.00635 -0.07383 -0.15146 7 1PX -0.24874 0.13152 0.05832 -0.04256 0.07867 8 1PY -0.03136 0.05534 0.03317 0.00478 -0.28450 9 1PZ 0.17403 -0.15558 -0.08054 0.07040 -0.10163 10 4 H 1S -0.04810 -0.39978 -0.05175 0.11431 -0.11024 11 5 C 1S -0.21332 -0.16694 0.39968 -0.00831 -0.18661 12 1PX -0.23205 0.01927 -0.04582 -0.01071 0.05081 13 1PY -0.03894 -0.11575 -0.14259 0.01536 0.36979 14 1PZ 0.34148 -0.15103 0.14480 -0.01124 0.00783 15 6 H 1S 0.14837 -0.00129 -0.38434 0.00012 0.43426 16 7 H 1S -0.20150 0.31400 -0.32125 -0.00300 0.02467 17 8 C 1S 0.21322 0.16704 0.39967 0.00831 0.18654 18 1PX 0.23191 -0.01922 -0.04592 0.01076 -0.05096 19 1PY -0.03839 -0.11579 0.14263 0.01535 0.36975 20 1PZ -0.34152 0.15102 0.14484 0.01120 -0.00780 21 9 H 1S -0.14871 0.00123 -0.38441 -0.00011 -0.43420 22 10 H 1S 0.20172 -0.31409 -0.32126 0.00302 -0.02463 23 11 C 1S 0.00714 0.08900 0.09918 0.47087 0.02678 24 1PX -0.01917 -0.03850 -0.02250 -0.13193 0.00499 25 1PY -0.00767 -0.02384 0.06796 -0.03115 -0.04027 26 1PZ -0.00277 0.01455 -0.01958 0.06233 -0.02915 27 12 H 1S -0.00310 -0.07167 -0.07823 -0.40773 0.02326 28 13 H 1S -0.00441 -0.03592 -0.10352 -0.25305 -0.01887 29 14 C 1S -0.00712 -0.08899 0.09924 -0.47078 -0.02680 30 1PX 0.01919 0.03849 -0.02249 0.13194 -0.00497 31 1PY -0.00767 -0.02385 -0.06789 -0.03122 -0.04025 32 1PZ 0.00275 -0.01452 -0.01958 -0.06233 0.02916 33 15 H 1S 0.00437 0.03594 -0.10355 0.25298 0.01888 34 16 H 1S 0.00310 0.07162 -0.07819 0.40763 -0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.29819 -0.01262 0.01759 0.06274 2 1PX -0.06800 0.01043 0.03853 0.19796 3 1PY -0.24351 0.02375 0.01485 0.05209 4 1PZ 0.12819 -0.01407 -0.02864 -0.26130 5 2 H 1S 0.39636 -0.01106 -0.05130 -0.28374 6 3 C 1S -0.29826 0.01273 0.01747 -0.06273 7 1PX -0.06809 -0.01014 0.03851 -0.19801 8 1PY 0.24343 0.02366 -0.01500 0.05200 9 1PZ 0.12818 0.01385 -0.02863 0.26131 10 4 H 1S 0.39639 0.01071 -0.05124 0.28376 11 5 C 1S 0.09243 -0.00071 0.10168 -0.31172 12 1PX 0.12669 -0.00482 -0.04616 0.02347 13 1PY -0.14313 -0.02436 0.01133 -0.08961 14 1PZ -0.22876 -0.01019 0.05691 -0.17360 15 6 H 1S -0.19915 -0.02468 -0.06156 0.10422 16 7 H 1S 0.17200 0.01542 -0.12835 0.38439 17 8 C 1S 0.09244 0.00157 0.10178 0.31165 18 1PX 0.12661 0.00447 -0.04619 -0.02344 19 1PY 0.14326 -0.02440 -0.01120 -0.08966 20 1PZ -0.22876 0.01061 0.05686 0.17356 21 9 H 1S -0.19921 0.02411 -0.06179 -0.10416 22 10 H 1S 0.17202 -0.01643 -0.12833 -0.38433 23 11 C 1S -0.04508 0.10616 -0.35959 -0.06473 24 1PX 0.00376 0.16423 0.05159 -0.01036 25 1PY -0.03317 -0.00642 -0.27292 -0.01614 26 1PZ 0.00748 -0.45098 0.04932 -0.00117 27 12 H 1S 0.04081 0.27240 0.33031 0.05593 28 13 H 1S 0.04563 -0.42484 0.37590 0.05660 29 14 C 1S -0.04495 -0.10900 -0.35883 0.06485 30 1PX 0.00376 -0.16370 0.05293 0.01033 31 1PY 0.03315 -0.00413 0.27297 -0.01623 32 1PZ 0.00742 0.45139 0.04564 0.00118 33 15 H 1S 0.04550 0.42778 0.37258 -0.05671 34 16 H 1S 0.04074 -0.26976 0.33253 -0.05606 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.05277 1.00955 3 1PY 0.02900 0.02693 0.99310 4 1PZ -0.03461 -0.00523 -0.02305 1.05070 5 2 H 1S 0.56719 0.42541 0.38015 -0.56415 0.86250 6 3 C 1S 0.28491 0.01666 -0.48757 0.03087 -0.01954 7 1PX 0.01650 0.36977 -0.01343 0.24237 -0.00766 8 1PY 0.48758 0.01376 -0.64803 0.01654 -0.01994 9 1PZ 0.03091 0.24242 -0.01653 0.31143 -0.01001 10 4 H 1S -0.01954 -0.00766 0.01994 -0.01000 -0.01511 11 5 C 1S -0.00276 -0.00709 0.00748 -0.01580 0.03982 12 1PX -0.00241 0.00221 0.02565 -0.02079 0.05912 13 1PY -0.01311 -0.01876 0.01552 -0.00114 0.02669 14 1PZ -0.00890 -0.01477 -0.00069 -0.01488 -0.02000 15 6 H 1S 0.04892 0.00310 -0.06705 0.00972 -0.01274 16 7 H 1S -0.01653 -0.03882 0.01707 -0.03439 0.00759 17 8 C 1S 0.29854 -0.36410 0.23878 0.25180 -0.01269 18 1PX 0.33403 0.19644 0.30664 0.62769 -0.01419 19 1PY -0.25606 0.34418 -0.06641 -0.12764 0.00701 20 1PZ -0.27039 0.51665 -0.18070 0.07680 0.02011 21 9 H 1S -0.01343 0.01603 -0.00252 -0.00266 -0.01992 22 10 H 1S 0.00167 0.02993 -0.00606 0.00068 0.07759 23 11 C 1S -0.00181 0.02101 0.00429 0.02367 0.00421 24 1PX -0.00220 -0.00771 0.00048 -0.01323 0.02530 25 1PY -0.00068 0.02388 0.00599 0.02095 0.00143 26 1PZ 0.00572 0.00273 0.00784 0.00325 0.00861 27 12 H 1S 0.00801 0.03163 0.00795 0.03353 0.00015 28 13 H 1S 0.00072 0.02821 0.00429 0.02076 0.00670 29 14 C 1S -0.00625 0.03933 0.00580 0.02948 0.00346 30 1PX -0.01331 0.21618 0.02324 0.17252 0.00330 31 1PY 0.00012 -0.02927 -0.00578 -0.02459 -0.00007 32 1PZ -0.00548 0.08623 0.01110 0.06735 0.00160 33 15 H 1S 0.00161 -0.00247 0.00098 -0.00104 0.00308 34 16 H 1S 0.00203 -0.00865 -0.00212 -0.00719 0.00247 6 7 8 9 10 6 3 C 1S 1.10055 7 1PX 0.05278 1.00957 8 1PY -0.02898 -0.02692 0.99308 9 1PZ -0.03462 -0.00524 0.02304 1.05071 10 4 H 1S 0.56719 0.42559 -0.37996 -0.56415 0.86250 11 5 C 1S 0.29854 -0.36406 -0.23892 0.25174 -0.01270 12 1PX 0.33396 0.19658 -0.30660 0.62765 -0.01418 13 1PY 0.25620 -0.34415 -0.06665 0.12780 -0.00702 14 1PZ -0.27035 0.51654 0.18085 0.07689 0.02011 15 6 H 1S -0.01343 0.01603 0.00252 -0.00266 -0.01992 16 7 H 1S 0.00167 0.02993 0.00607 0.00069 0.07759 17 8 C 1S -0.00276 -0.00708 -0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00221 -0.02566 -0.02079 0.05912 19 1PY 0.01311 0.01875 0.01552 0.00113 -0.02667 20 1PZ -0.00890 -0.01476 0.00069 -0.01487 -0.02001 21 9 H 1S 0.04892 0.00307 0.06705 0.00972 -0.01274 22 10 H 1S -0.01653 -0.03880 -0.01709 -0.03438 0.00759 23 11 C 1S -0.00625 0.03932 -0.00578 0.02947 0.00346 24 1PX -0.01330 0.21616 -0.02317 0.17253 0.00330 25 1PY -0.00012 0.02935 -0.00578 0.02465 0.00007 26 1PZ -0.00548 0.08628 -0.01108 0.06740 0.00161 27 12 H 1S 0.00204 -0.00865 0.00212 -0.00719 0.00247 28 13 H 1S 0.00161 -0.00247 -0.00098 -0.00103 0.00308 29 14 C 1S -0.00181 0.02102 -0.00429 0.02367 0.00421 30 1PX -0.00221 -0.00768 -0.00049 -0.01321 0.02531 31 1PY 0.00068 -0.02388 0.00598 -0.02096 -0.00142 32 1PZ 0.00571 0.00272 -0.00784 0.00325 0.00860 33 15 H 1S 0.00072 0.02825 -0.00429 0.02080 0.00669 34 16 H 1S 0.00801 0.03160 -0.00794 0.03352 0.00015 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX -0.03119 0.98519 13 1PY -0.03050 -0.00294 1.08812 14 1PZ 0.03544 -0.02439 0.04793 1.07116 15 6 H 1S 0.55286 -0.07267 -0.80673 -0.10571 0.86534 16 7 H 1S 0.55216 -0.24683 0.30639 0.70775 -0.00634 17 8 C 1S -0.03375 0.04137 -0.02945 0.01849 0.01342 18 1PX 0.04138 -0.22932 0.07223 -0.12795 -0.01322 19 1PY 0.02946 -0.07229 0.02697 -0.04460 -0.00996 20 1PZ 0.01851 -0.12796 0.04458 -0.11507 -0.00218 21 9 H 1S 0.01342 -0.01322 0.00995 -0.00218 0.00219 22 10 H 1S 0.00452 -0.00086 0.01640 0.00242 0.00060 23 11 C 1S -0.00427 -0.00869 -0.00408 -0.01254 0.00903 24 1PX -0.03245 0.00868 -0.00738 -0.01817 -0.00543 25 1PY -0.00092 -0.02250 0.01017 -0.01455 -0.01366 26 1PZ -0.01398 0.00302 -0.00281 -0.00980 -0.00214 27 12 H 1S 0.00897 -0.03442 0.01418 -0.02080 -0.00197 28 13 H 1S 0.00881 -0.03338 0.01340 -0.01840 -0.00233 29 14 C 1S 0.01372 -0.10899 0.04824 -0.06669 -0.00498 30 1PX 0.13452 -0.39980 0.14904 -0.22193 -0.00256 31 1PY -0.01941 0.08572 -0.01730 0.04987 -0.00106 32 1PZ 0.04800 -0.17369 0.05791 -0.09419 -0.00025 33 15 H 1S 0.00666 -0.01389 0.00271 -0.01079 0.00619 34 16 H 1S -0.00044 -0.02491 0.00039 -0.01253 0.00681 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12397 18 1PX -0.00086 -0.03119 0.98519 19 1PY -0.01640 0.03049 0.00292 1.08813 20 1PZ 0.00241 0.03545 -0.02438 -0.04793 1.07114 21 9 H 1S 0.00060 0.55287 -0.07295 0.80671 -0.10562 22 10 H 1S 0.04882 0.55217 -0.24674 -0.30657 0.70771 23 11 C 1S -0.00851 0.01371 -0.10894 -0.04826 -0.06667 24 1PX -0.05384 0.13447 -0.39967 -0.14909 -0.22193 25 1PY -0.00735 0.01944 -0.08582 -0.01737 -0.04993 26 1PZ -0.01925 0.04803 -0.17380 -0.05800 -0.09427 27 12 H 1S 0.00584 -0.00043 -0.02492 -0.00041 -0.01253 28 13 H 1S 0.00253 0.00666 -0.01388 -0.00272 -0.01079 29 14 C 1S 0.00531 -0.00427 -0.00869 0.00408 -0.01255 30 1PX 0.02224 -0.03245 0.00866 0.00737 -0.01816 31 1PY 0.00135 0.00091 0.02249 0.01018 0.01454 32 1PZ 0.01235 -0.01397 0.00304 0.00281 -0.00978 33 15 H 1S 0.00104 0.00882 -0.03342 -0.01342 -0.01842 34 16 H 1S 0.00610 0.00896 -0.03437 -0.01417 -0.02078 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85079 23 11 C 1S -0.00498 0.00531 1.11901 24 1PX -0.00255 0.02223 -0.01113 1.02285 25 1PY 0.00106 -0.00135 0.05838 -0.00965 1.02276 26 1PZ -0.00025 0.01234 -0.00609 -0.03901 -0.00814 27 12 H 1S 0.00681 0.00609 0.55474 -0.38383 0.39868 28 13 H 1S 0.00619 0.00106 0.55445 0.14437 0.39643 29 14 C 1S 0.00903 -0.00851 0.30559 0.07403 -0.49432 30 1PX -0.00545 -0.05382 0.07391 0.66180 0.05194 31 1PY 0.01366 0.00733 0.49435 -0.05163 -0.64640 32 1PZ -0.00215 -0.01922 0.03016 0.22462 0.02025 33 15 H 1S -0.00233 0.00253 -0.00745 -0.01686 0.01202 34 16 H 1S -0.00197 0.00585 -0.00971 -0.01901 0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59511 0.86254 28 13 H 1S -0.69517 -0.01059 0.85614 29 14 C 1S 0.03036 -0.00971 -0.00744 1.11900 30 1PX 0.22475 -0.01902 -0.01682 -0.01110 1.02285 31 1PY -0.01993 -0.01501 -0.01203 -0.05838 0.00965 32 1PZ 0.19348 -0.01896 0.00266 -0.00606 -0.03901 33 15 H 1S 0.00264 0.07692 -0.02616 0.55445 0.14421 34 16 H 1S -0.01896 -0.02606 0.07693 0.55472 -0.38366 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39665 -0.69507 0.85614 34 16 H 1S -0.39852 0.59535 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00955 3 1PY 0.00000 0.00000 0.99310 4 1PZ 0.00000 0.00000 0.00000 1.05070 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10055 7 1PX 0.00000 1.00957 8 1PY 0.00000 0.00000 0.99308 9 1PZ 0.00000 0.00000 0.00000 1.05071 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 0.98519 13 1PY 0.00000 0.00000 1.08812 14 1PZ 0.00000 0.00000 0.00000 1.07116 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.85079 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07114 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 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 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 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00955 3 1PY 0.99310 4 1PZ 1.05070 5 2 H 1S 0.86250 6 3 C 1S 1.10055 7 1PX 1.00957 8 1PY 0.99308 9 1PZ 1.05071 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98519 13 1PY 1.08812 14 1PZ 1.07116 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07114 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153904 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 4.268444 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865338 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 4.280332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280333 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153903 2 H 0.137503 3 C -0.153904 4 H 0.137504 5 C -0.268444 6 H 0.134660 7 H 0.149206 8 C -0.268440 9 H 0.134662 10 H 0.149205 11 C -0.280332 12 H 0.137455 13 H 0.143857 14 C -0.280333 15 H 0.143858 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016400 3 C -0.016400 5 C 0.015422 8 C 0.015427 11 C 0.000980 14 C 0.000970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440473267460D+02 E-N=-2.461444699444D+02 KE=-2.102711901389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075214 2 O -0.952678 -0.971442 3 O -0.926228 -0.941268 4 O -0.805968 -0.818325 5 O -0.751844 -0.777569 6 O -0.656491 -0.680198 7 O -0.619267 -0.613092 8 O -0.588258 -0.586489 9 O -0.530480 -0.499585 10 O -0.512345 -0.489807 11 O -0.501752 -0.505157 12 O -0.462295 -0.453826 13 O -0.461045 -0.480584 14 O -0.440218 -0.447709 15 O -0.429246 -0.457707 16 O -0.327548 -0.360856 17 O -0.325337 -0.354730 18 V 0.017317 -0.260072 19 V 0.030674 -0.254559 20 V 0.098261 -0.218326 21 V 0.184950 -0.168040 22 V 0.193658 -0.188147 23 V 0.209705 -0.151709 24 V 0.210097 -0.237065 25 V 0.216295 -0.211584 26 V 0.218232 -0.178871 27 V 0.224917 -0.243724 28 V 0.229013 -0.244550 29 V 0.234958 -0.245854 30 V 0.238253 -0.189005 31 V 0.239729 -0.207076 32 V 0.244456 -0.201744 33 V 0.244617 -0.228607 34 V 0.249275 -0.209638 Total kinetic energy from orbitals=-2.102711901389D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|AD5215|01-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine gfprint pop=full||Title Card Required||0,1|C,-1.1533504597,-0 .8749800236,-0.2657392801|H,-1.6697508891,-1.474105002,-1.0152565033|C ,-1.347188668,0.5226796667,-0.2755401674|H,-2.0058018213,0.9482856068, -1.0321667132|C,-0.5645758234,1.3481856431,0.505311173|H,-0.5999868856 ,2.4231267091,0.3878097188|H,-0.192417597,1.0331421902,1.475197479|C,- 0.1771859041,-1.4455601226,0.5249820116|H,0.0815061486,-2.4910739752,0 .4223731533|H,0.093358129,-1.0277253182,1.4896887918|C,1.5356958074,-0 .4873066511,-0.2625120096|H,2.1415022498,-0.9595941055,0.500634201|H,1 .4408976577,-1.0642377239,-1.1745304072|C,1.3459867238,0.8813056027,-0 .2718119682|H,1.0999469622,1.3985282077,-1.1913516752|H,1.7989173697,1 .5106432957,0.4839951957||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128 602|RMSD=4.958e-009|RMSF=1.091e-005|Dipole=0.207657,0.0291783,0.056024 7|PG=C01 [X(C6H10)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:43:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1533504597,-0.8749800236,-0.2657392801 H,0,-1.6697508891,-1.474105002,-1.0152565033 C,0,-1.347188668,0.5226796667,-0.2755401674 H,0,-2.0058018213,0.9482856068,-1.0321667132 C,0,-0.5645758234,1.3481856431,0.505311173 H,0,-0.5999868856,2.4231267091,0.3878097188 H,0,-0.192417597,1.0331421902,1.475197479 C,0,-0.1771859041,-1.4455601226,0.5249820116 H,0,0.0815061486,-2.4910739752,0.4223731533 H,0,0.093358129,-1.0277253182,1.4896887918 C,0,1.5356958074,-0.4873066511,-0.2625120096 H,0,2.1415022498,-0.9595941055,0.500634201 H,0,1.4408976577,-1.0642377239,-1.1745304072 C,0,1.3459867238,0.8813056027,-0.2718119682 H,0,1.0999469622,1.3985282077,-1.1913516752 H,0,1.7989173697,1.5106432957,0.4839951957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3797 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(5,14) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3408 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1393 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.7157 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.341 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7152 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.14 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.9585 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.7666 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 99.9269 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3654 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0643 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 87.3935 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.9599 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.7653 calculate D2E/DX2 analytically ! ! A15 A(1,8,11) 99.9187 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3685 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.0575 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 87.401 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.6029 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0746 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8841 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2055 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9034 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6515 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.8919 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.076 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 89.604 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6505 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9017 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2039 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0073 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.7398 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 169.7521 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.0051 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -0.694 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -156.9692 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,11) 109.9278 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -170.255 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 33.4697 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,11) -59.6332 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 170.2551 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -33.4797 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 59.6197 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 0.6918 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 156.957 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) -109.9435 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) -52.0523 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) 70.8104 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) -174.9856 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -176.9027 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -54.04 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 60.164 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 69.754 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -167.3834 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -53.1794 calculate D2E/DX2 analytically ! ! D26 D(1,8,11,12) 175.0201 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,13) -70.7743 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,14) 52.087 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -60.1336 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 54.072 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 176.9333 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 53.2143 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 167.4199 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -69.7188 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0197 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.4974 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 101.9855 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) -102.0192 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5031 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.014 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) 102.4514 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0263 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5434 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 -1.153350 -0.874980 -0.265739 2 1 0 -1.669751 -1.474105 -1.015257 3 6 0 -1.347189 0.522680 -0.275540 4 1 0 -2.005802 0.948286 -1.032167 5 6 0 -0.564576 1.348186 0.505311 6 1 0 -0.599987 2.423127 0.387810 7 1 0 -0.192418 1.033142 1.475197 8 6 0 -0.177186 -1.445560 0.524982 9 1 0 0.081506 -2.491074 0.422373 10 1 0 0.093358 -1.027725 1.489689 11 6 0 1.535696 -0.487307 -0.262512 12 1 0 2.141502 -0.959594 0.500634 13 1 0 1.440898 -1.064238 -1.174530 14 6 0 1.345987 0.881306 -0.271812 15 1 0 1.099947 1.398528 -1.191352 16 1 0 1.798917 1.510643 0.483995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 C 1.411071 2.153689 0.000000 4 H 2.153690 2.445648 1.089677 0.000000 5 C 2.425622 3.390997 1.379736 2.144969 0.000000 6 H 3.407469 4.278014 2.147101 2.483507 1.081924 7 H 2.755936 3.830295 2.158507 3.095551 1.085557 8 C 1.379746 2.144971 2.425636 3.391024 2.820545 9 H 2.147121 2.483527 3.407486 4.278053 3.894126 10 H 2.158504 3.095571 2.755896 3.830254 2.654586 11 C 2.716849 3.437337 3.054712 3.898140 2.893048 12 H 3.383865 4.133799 3.869179 4.815560 3.556505 13 H 2.755330 3.141575 3.331654 3.993777 3.558592 14 C 3.054712 3.898120 2.716951 3.437603 2.114745 15 H 3.332109 3.994278 2.755775 3.142250 2.377359 16 H 3.869003 4.815406 3.383925 4.134112 2.369166 6 7 8 9 10 6 H 0.000000 7 H 1.811238 0.000000 8 C 3.894139 2.654639 0.000000 9 H 4.961350 3.688302 1.081919 0.000000 10 H 3.688258 2.080638 1.085559 1.811268 0.000000 11 C 3.668062 2.884055 2.114796 2.568817 2.332938 12 H 4.355605 3.219931 2.369192 2.568100 2.275470 13 H 4.332185 3.753369 2.377382 2.536515 2.985843 14 C 2.568876 2.332763 2.892964 3.667935 2.883810 15 H 2.536401 2.985665 3.558891 4.332474 3.753386 16 H 2.568388 2.275061 3.556094 4.355116 3.219265 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083335 1.818784 0.000000 14 C 1.381729 2.149053 2.146869 0.000000 15 H 2.146857 3.083568 2.486312 1.083332 0.000000 16 H 2.149038 2.493935 3.083650 1.082800 1.818768 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 1.260078 0.705728 -0.285059 2 1 0 1.846114 1.223143 -1.044163 3 6 0 1.260321 -0.705343 -0.285109 4 1 0 1.846632 -1.222504 -1.044174 5 6 0 0.379876 -1.410253 0.509618 6 1 0 0.266356 -2.480673 0.400660 7 1 0 0.064305 -1.040433 1.480227 8 6 0 0.379458 1.410292 0.509798 9 1 0 0.265546 2.480677 0.400939 10 1 0 0.063987 1.040205 1.480340 11 6 0 -1.456554 0.690685 -0.254130 12 1 0 -1.984092 1.246885 0.510588 13 1 0 -1.292809 1.242836 -1.171697 14 6 0 -1.456412 -0.691044 -0.253881 15 1 0 -1.292974 -1.243476 -1.171332 16 1 0 -1.983661 -1.247050 0.511183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991519 3.8662247 2.4556602 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.381201453072 1.333632710698 -0.538682946029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.488650772722 2.311405542151 -1.973181177268 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 C3 Shell 3 SP 6 bf 6 - 9 2.381661731520 -1.332905361110 -0.538777605157 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 H4 Shell 4 S 6 bf 10 - 10 3.489628082413 -2.310198637457 -1.973202408022 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 0.717861867217 -2.664991133970 0.963038948582 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 0.503340089009 -4.687792878500 0.757138458572 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 0.121518993819 -1.966132694309 2.797223989524 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 0.717071126448 2.665066123414 0.963378337795 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 0.501810119983 4.687800098833 0.757665699534 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 0.120918280409 1.965702421901 2.797438015542 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 -2.752488533683 1.305205027610 -0.480235975219 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 -3.749390842380 2.356271370225 0.964871922799 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 -2.443055009752 2.348620135765 -2.214187093567 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 -2.752220420973 -1.305884656055 -0.479765278919 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 -2.443367126108 -2.349828185414 -2.213495952960 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 -3.748576701721 -2.356583436717 0.965995659522 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 144.0473267460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\ts_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860188727 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80597 -0.75184 1 1 C 1S 0.42080 -0.30398 -0.28787 -0.26958 -0.18322 2 1PX -0.08917 -0.01587 0.08314 -0.14992 -0.01604 3 1PY -0.06854 0.06945 -0.20464 0.20395 -0.12110 4 1PZ 0.05900 -0.01161 -0.06471 0.17740 -0.00870 5 2 H 1S 0.13873 -0.12361 -0.13520 -0.18303 -0.11912 6 3 C 1S 0.42079 -0.30403 0.28782 -0.26962 0.18315 7 1PX -0.08919 -0.01583 -0.08308 -0.14986 0.01602 8 1PY 0.06850 -0.06942 -0.20469 -0.20398 -0.12118 9 1PZ 0.05900 -0.01162 0.06469 0.17737 0.00872 10 4 H 1S 0.13873 -0.12363 0.13518 -0.18306 0.11908 11 5 C 1S 0.34936 -0.08933 0.47058 0.36867 0.04137 12 1PX 0.04146 -0.11783 0.05602 -0.05847 0.16478 13 1PY 0.09847 -0.03984 -0.01111 -0.08497 0.02309 14 1PZ -0.05784 0.03548 -0.05756 0.12102 -0.05070 15 6 H 1S 0.12145 -0.01630 0.22680 0.21651 -0.00733 16 7 H 1S 0.16152 -0.00775 0.17525 0.23628 -0.03397 17 8 C 1S 0.34935 -0.08927 -0.47058 0.36871 -0.04129 18 1PX 0.04149 -0.11782 -0.05603 -0.05847 -0.16478 19 1PY -0.09845 0.03980 -0.01112 0.08493 0.02308 20 1PZ -0.05786 0.03547 0.05758 0.12101 0.05069 21 9 H 1S 0.12145 -0.01626 -0.22680 0.21653 0.00740 22 10 H 1S 0.16152 -0.00773 -0.17523 0.23629 0.03398 23 11 C 1S 0.27702 0.50620 -0.11931 -0.12806 0.40900 24 1PX 0.04594 -0.04482 -0.03281 0.05736 -0.03695 25 1PY -0.06285 -0.14403 -0.08517 0.08314 0.27845 26 1PZ 0.01257 -0.00506 -0.01092 0.06218 -0.00323 27 12 H 1S 0.11320 0.21069 -0.07931 -0.01906 0.28971 28 13 H 1S 0.11891 0.19663 -0.08205 -0.05944 0.27196 29 14 C 1S 0.27702 0.50619 0.11937 -0.12797 -0.40900 30 1PX 0.04592 -0.04486 0.03282 0.05739 0.03693 31 1PY 0.06286 0.14402 -0.08515 -0.08317 0.27844 32 1PZ 0.01255 -0.00512 0.01093 0.06220 0.00314 33 15 H 1S 0.11890 0.19664 0.08208 -0.05939 -0.27196 34 16 H 1S 0.11320 0.21068 0.07934 -0.01900 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.28059 0.00135 0.02507 -0.01990 -0.01974 2 1PX -0.07041 0.13017 0.20766 0.18648 0.14027 3 1PY -0.16668 0.29725 -0.03797 -0.28610 0.05527 4 1PZ 0.11742 -0.23165 -0.13236 -0.16008 -0.07079 5 2 H 1S -0.25961 0.24390 0.13832 0.04716 0.10221 6 3 C 1S 0.28060 0.00140 0.02504 -0.01988 -0.01981 7 1PX 0.07049 0.13029 0.20765 0.18642 0.14036 8 1PY -0.16658 -0.29721 0.03807 0.28616 -0.05520 9 1PZ -0.11739 -0.23169 -0.13231 -0.16007 -0.07088 10 4 H 1S 0.25959 0.24395 0.13829 0.04720 0.10224 11 5 C 1S -0.23981 0.06007 -0.00921 -0.00423 0.02878 12 1PX 0.14988 0.01555 -0.08310 -0.24089 -0.00976 13 1PY 0.11925 -0.34619 -0.09875 -0.04824 -0.04924 14 1PZ -0.25300 -0.15542 0.15885 0.30679 0.14788 15 6 H 1S -0.18744 0.26311 0.05771 0.03527 0.03403 16 7 H 1S -0.24392 -0.14807 0.10467 0.23683 0.10527 17 8 C 1S 0.23980 0.06013 -0.00925 -0.00421 0.02879 18 1PX -0.14992 0.01543 -0.08314 -0.24088 -0.00974 19 1PY 0.11911 0.34624 0.09872 0.04812 0.04888 20 1PZ 0.25307 -0.15533 0.15878 0.30682 0.14797 21 9 H 1S 0.18739 0.26315 0.05772 0.03527 0.03377 22 10 H 1S 0.24396 -0.14803 0.10459 0.23685 0.10540 23 11 C 1S -0.14379 0.01031 -0.00303 -0.02073 0.02208 24 1PX 0.03180 -0.00560 -0.20021 0.10980 0.11574 25 1PY -0.09370 0.09566 0.04473 0.19085 -0.56135 26 1PZ 0.04978 -0.13627 0.42616 -0.22208 -0.02987 27 12 H 1S -0.07763 -0.02119 0.28217 -0.07452 -0.25522 28 13 H 1S -0.12478 0.11909 -0.24207 0.19879 -0.17003 29 14 C 1S 0.14380 0.01038 -0.00307 -0.02076 0.02205 30 1PX -0.03186 -0.00561 -0.20012 0.10980 0.11563 31 1PY -0.09364 -0.09575 -0.04460 -0.19089 0.56137 32 1PZ -0.04965 -0.13629 0.42622 -0.22200 -0.03006 33 15 H 1S 0.12470 0.11917 -0.24209 0.19875 -0.17007 34 16 H 1S 0.07766 -0.02118 0.28215 -0.07453 -0.25521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.06368 0.02323 -0.06554 0.04693 -0.02033 2 1PX 0.14276 0.28517 -0.25051 0.04224 -0.14730 3 1PY 0.00408 0.18497 -0.02489 -0.38704 0.00564 4 1PZ -0.20139 0.27570 0.20732 0.19866 0.13726 5 2 H 1S 0.12696 0.05508 -0.27244 -0.22271 -0.16171 6 3 C 1S 0.06366 0.02295 0.06562 0.04700 0.02024 7 1PX -0.14276 0.28413 0.25186 0.04252 0.14702 8 1PY 0.00403 -0.18476 -0.02593 0.38704 0.00512 9 1PZ 0.20127 0.27662 -0.20611 0.19829 -0.13782 10 4 H 1S -0.12691 0.05390 0.27284 -0.22224 0.16209 11 5 C 1S 0.05074 -0.00690 -0.05272 0.00571 -0.01050 12 1PX 0.08736 0.31314 -0.11310 0.07419 -0.10615 13 1PY 0.48468 0.04647 0.01154 -0.32983 0.05716 14 1PZ 0.11771 0.22569 0.29522 -0.03706 0.23673 15 6 H 1S -0.34734 -0.08492 -0.05408 0.26960 -0.06279 16 7 H 1S 0.18672 0.09089 0.20070 -0.15824 0.18463 17 8 C 1S -0.05072 -0.00714 0.05266 0.00576 0.01052 18 1PX -0.08760 0.31269 0.11453 0.07437 0.10573 19 1PY 0.48469 -0.04629 0.01121 0.32998 0.05659 20 1PZ -0.11760 0.22682 -0.29420 -0.03767 -0.23679 21 9 H 1S 0.34737 -0.08505 0.05352 0.26976 0.06232 22 10 H 1S -0.18667 0.09163 -0.20022 -0.15875 -0.18436 23 11 C 1S -0.02235 0.01006 0.00112 0.00358 0.00032 24 1PX 0.00038 -0.30355 0.11857 -0.16856 -0.15829 25 1PY -0.00372 0.03417 0.00192 -0.10864 0.00105 26 1PZ -0.04547 -0.18880 -0.27019 -0.04901 0.37588 27 12 H 1S -0.03507 0.02559 -0.20537 -0.00863 0.28237 28 13 H 1S 0.02442 0.09115 0.19999 -0.03151 -0.27947 29 14 C 1S 0.02236 0.01004 -0.00106 0.00357 -0.00035 30 1PX -0.00017 -0.30293 -0.11967 -0.16838 0.15868 31 1PY -0.00335 -0.03428 0.00176 0.10860 0.00087 32 1PZ 0.04546 -0.19018 0.26942 -0.04953 -0.37575 33 15 H 1S -0.02453 0.09225 -0.19954 -0.03111 0.27943 34 16 H 1S 0.03488 0.02446 0.20548 -0.00902 -0.28244 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03067 0.09826 1 1 C 1S -0.00048 0.00637 -0.00425 -0.01677 0.05368 2 1PX 0.20709 0.34151 -0.22886 -0.34368 0.30372 3 1PY 0.03535 0.02183 -0.04739 -0.00934 0.00293 4 1PZ 0.25454 0.29622 -0.20898 -0.29250 0.29852 5 2 H 1S -0.05375 -0.00657 -0.03356 0.01097 -0.00102 6 3 C 1S 0.00050 0.00636 -0.00425 0.01677 -0.05367 7 1PX -0.20613 0.34204 -0.22900 0.34354 -0.30371 8 1PY 0.03522 -0.02183 0.04732 -0.00922 0.00285 9 1PZ -0.25374 0.29697 -0.20912 0.29243 -0.29857 10 4 H 1S 0.05374 -0.00674 -0.03356 -0.01097 0.00098 11 5 C 1S 0.05747 -0.04455 -0.08128 -0.01823 -0.04925 12 1PX -0.46798 0.03590 0.47983 -0.03013 0.34801 13 1PY 0.15998 -0.03847 -0.14464 -0.00646 -0.09818 14 1PZ -0.26443 -0.04216 0.28362 -0.02147 0.17989 15 6 H 1S -0.04131 0.00879 0.00709 -0.00184 -0.02129 16 7 H 1S 0.00650 -0.09707 0.01205 -0.07276 0.01735 17 8 C 1S -0.05757 -0.04440 -0.08126 0.01818 0.04923 18 1PX 0.46805 0.03460 0.47981 0.03037 -0.34793 19 1PY 0.16020 0.03804 0.14477 -0.00636 -0.09827 20 1PZ 0.26432 -0.04283 0.28363 0.02160 -0.17990 21 9 H 1S 0.04133 0.00866 0.00708 0.00186 0.02130 22 10 H 1S -0.00677 -0.09702 0.01201 0.07273 -0.01734 23 11 C 1S 0.02568 0.07506 0.04535 -0.07007 -0.05845 24 1PX -0.21729 0.47761 0.21419 -0.48714 -0.34843 25 1PY 0.02281 0.10003 0.04219 -0.07034 -0.05634 26 1PZ -0.10865 0.18600 0.09091 -0.19701 -0.14648 27 12 H 1S 0.05222 0.01006 0.04856 0.04309 -0.00078 28 13 H 1S 0.07565 0.02336 0.04271 0.03125 0.00193 29 14 C 1S -0.02546 0.07516 0.04534 0.07012 0.05848 30 1PX 0.21860 0.47712 0.21396 0.48730 0.34852 31 1PY 0.02262 -0.09995 -0.04209 -0.07022 -0.05625 32 1PZ 0.10912 0.18552 0.09073 0.19693 0.14637 33 15 H 1S -0.07564 0.02364 0.04276 -0.03130 -0.00198 34 16 H 1S -0.05216 0.01012 0.04854 -0.04301 0.00083 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 -0.14339 0.07212 0.00628 0.02410 -0.24213 2 1PX -0.05722 -0.29667 -0.00664 -0.00119 0.07247 3 1PY 0.56920 0.06218 -0.03695 0.01741 -0.15071 4 1PZ 0.04737 0.29524 -0.00630 0.00462 -0.06983 5 2 H 1S -0.11080 0.31080 0.01449 -0.02083 0.16605 6 3 C 1S 0.14338 0.07206 -0.00613 0.02414 -0.24184 7 1PX 0.05703 -0.29666 0.00660 -0.00118 0.07217 8 1PY 0.56923 -0.06228 -0.03706 -0.01710 0.15068 9 1PZ -0.04734 0.29515 0.00638 0.00457 -0.06965 10 4 H 1S 0.11079 0.31081 -0.01456 -0.02074 0.16603 11 5 C 1S 0.03955 -0.14397 -0.02932 -0.01859 0.14524 12 1PX 0.13001 -0.22013 -0.00111 -0.00919 0.10922 13 1PY 0.22596 -0.08929 0.00181 -0.04003 0.40403 14 1PZ -0.02699 0.31187 -0.00558 -0.01834 0.08008 15 6 H 1S 0.24695 0.04558 0.02652 -0.02837 0.29836 16 7 H 1S -0.07520 -0.20590 0.01971 0.03863 -0.28611 17 8 C 1S -0.03955 -0.14400 0.02913 -0.01880 0.14543 18 1PX -0.13007 -0.22021 0.00103 -0.00923 0.10957 19 1PY 0.22590 0.08920 0.00205 0.04001 -0.40401 20 1PZ 0.02701 0.31193 0.00546 -0.01829 0.07967 21 9 H 1S -0.24693 0.04559 -0.02665 -0.02816 0.29820 22 10 H 1S 0.07520 -0.20592 -0.01943 0.03869 -0.28588 23 11 C 1S -0.01087 0.00309 -0.20517 -0.02420 0.01618 24 1PX -0.00024 0.01143 -0.06763 0.17246 0.00053 25 1PY 0.02358 0.00183 0.62739 -0.02353 0.01617 26 1PZ -0.00049 -0.00454 -0.02751 -0.39917 -0.04776 27 12 H 1S -0.00908 0.00540 -0.16411 0.41296 0.02805 28 13 H 1S -0.00328 -0.00746 -0.16798 -0.36514 -0.06337 29 14 C 1S 0.01087 0.00309 0.20498 -0.02566 0.01622 30 1PX 0.00023 0.01141 0.06872 0.17179 0.00049 31 1PY 0.02358 -0.00189 0.62757 0.01907 -0.01623 32 1PZ 0.00050 -0.00453 0.02450 -0.39947 -0.04773 33 15 H 1S 0.00330 -0.00748 0.16545 -0.36630 -0.06339 34 16 H 1S 0.00906 0.00536 0.16699 0.41186 0.02799 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35195 -0.34046 -0.00620 0.07374 0.15152 2 1PX 0.24863 -0.13151 0.05832 0.04252 -0.07856 3 1PY -0.03112 0.05523 -0.03319 0.00473 -0.28448 4 1PZ -0.17395 0.15559 -0.08055 -0.07037 0.10161 5 2 H 1S 0.04799 0.39985 -0.05183 -0.11418 0.11017 6 3 C 1S 0.35218 0.34039 -0.00635 -0.07383 -0.15146 7 1PX -0.24874 0.13152 0.05832 -0.04256 0.07867 8 1PY -0.03136 0.05534 0.03317 0.00478 -0.28450 9 1PZ 0.17403 -0.15558 -0.08054 0.07040 -0.10164 10 4 H 1S -0.04810 -0.39978 -0.05175 0.11431 -0.11024 11 5 C 1S -0.21332 -0.16694 0.39968 -0.00831 -0.18661 12 1PX -0.23205 0.01927 -0.04582 -0.01071 0.05081 13 1PY -0.03894 -0.11575 -0.14259 0.01536 0.36979 14 1PZ 0.34148 -0.15103 0.14480 -0.01124 0.00783 15 6 H 1S 0.14837 -0.00129 -0.38434 0.00012 0.43426 16 7 H 1S -0.20150 0.31400 -0.32125 -0.00300 0.02467 17 8 C 1S 0.21322 0.16704 0.39967 0.00831 0.18654 18 1PX 0.23191 -0.01922 -0.04592 0.01076 -0.05096 19 1PY -0.03839 -0.11579 0.14263 0.01535 0.36975 20 1PZ -0.34152 0.15102 0.14484 0.01120 -0.00780 21 9 H 1S -0.14871 0.00123 -0.38441 -0.00011 -0.43420 22 10 H 1S 0.20172 -0.31409 -0.32126 0.00302 -0.02463 23 11 C 1S 0.00714 0.08900 0.09918 0.47087 0.02678 24 1PX -0.01917 -0.03850 -0.02250 -0.13193 0.00499 25 1PY -0.00767 -0.02384 0.06796 -0.03115 -0.04027 26 1PZ -0.00277 0.01455 -0.01958 0.06233 -0.02915 27 12 H 1S -0.00310 -0.07167 -0.07823 -0.40773 0.02326 28 13 H 1S -0.00441 -0.03592 -0.10352 -0.25305 -0.01887 29 14 C 1S -0.00712 -0.08899 0.09924 -0.47078 -0.02680 30 1PX 0.01919 0.03849 -0.02249 0.13194 -0.00497 31 1PY -0.00767 -0.02385 -0.06789 -0.03122 -0.04025 32 1PZ 0.00275 -0.01452 -0.01958 -0.06233 0.02916 33 15 H 1S 0.00437 0.03594 -0.10355 0.25298 0.01888 34 16 H 1S 0.00310 0.07162 -0.07819 0.40763 -0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.29819 -0.01262 0.01759 0.06274 2 1PX -0.06800 0.01043 0.03853 0.19796 3 1PY -0.24351 0.02375 0.01485 0.05209 4 1PZ 0.12819 -0.01407 -0.02864 -0.26130 5 2 H 1S 0.39636 -0.01106 -0.05130 -0.28374 6 3 C 1S -0.29826 0.01273 0.01747 -0.06273 7 1PX -0.06809 -0.01014 0.03851 -0.19801 8 1PY 0.24343 0.02366 -0.01500 0.05200 9 1PZ 0.12818 0.01385 -0.02863 0.26131 10 4 H 1S 0.39639 0.01071 -0.05124 0.28376 11 5 C 1S 0.09243 -0.00071 0.10168 -0.31172 12 1PX 0.12669 -0.00482 -0.04616 0.02347 13 1PY -0.14313 -0.02436 0.01133 -0.08961 14 1PZ -0.22876 -0.01019 0.05691 -0.17360 15 6 H 1S -0.19915 -0.02468 -0.06156 0.10422 16 7 H 1S 0.17200 0.01542 -0.12835 0.38439 17 8 C 1S 0.09244 0.00157 0.10178 0.31165 18 1PX 0.12661 0.00447 -0.04619 -0.02344 19 1PY 0.14326 -0.02440 -0.01120 -0.08966 20 1PZ -0.22876 0.01061 0.05686 0.17356 21 9 H 1S -0.19921 0.02411 -0.06179 -0.10416 22 10 H 1S 0.17202 -0.01643 -0.12833 -0.38433 23 11 C 1S -0.04508 0.10616 -0.35959 -0.06473 24 1PX 0.00376 0.16423 0.05159 -0.01036 25 1PY -0.03317 -0.00642 -0.27292 -0.01614 26 1PZ 0.00748 -0.45098 0.04932 -0.00117 27 12 H 1S 0.04081 0.27239 0.33031 0.05593 28 13 H 1S 0.04563 -0.42484 0.37590 0.05660 29 14 C 1S -0.04495 -0.10900 -0.35883 0.06485 30 1PX 0.00376 -0.16370 0.05293 0.01033 31 1PY 0.03315 -0.00413 0.27297 -0.01623 32 1PZ 0.00742 0.45139 0.04564 0.00118 33 15 H 1S 0.04550 0.42778 0.37258 -0.05671 34 16 H 1S 0.04074 -0.26976 0.33253 -0.05606 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.05277 1.00955 3 1PY 0.02900 0.02693 0.99310 4 1PZ -0.03461 -0.00523 -0.02305 1.05070 5 2 H 1S 0.56719 0.42541 0.38015 -0.56415 0.86250 6 3 C 1S 0.28491 0.01666 -0.48757 0.03087 -0.01954 7 1PX 0.01650 0.36977 -0.01343 0.24237 -0.00766 8 1PY 0.48758 0.01376 -0.64803 0.01654 -0.01994 9 1PZ 0.03091 0.24242 -0.01653 0.31143 -0.01001 10 4 H 1S -0.01954 -0.00766 0.01994 -0.01000 -0.01511 11 5 C 1S -0.00276 -0.00709 0.00748 -0.01580 0.03982 12 1PX -0.00241 0.00221 0.02565 -0.02079 0.05912 13 1PY -0.01311 -0.01876 0.01552 -0.00114 0.02669 14 1PZ -0.00890 -0.01477 -0.00069 -0.01488 -0.02000 15 6 H 1S 0.04892 0.00310 -0.06705 0.00972 -0.01274 16 7 H 1S -0.01653 -0.03882 0.01707 -0.03439 0.00759 17 8 C 1S 0.29854 -0.36410 0.23878 0.25180 -0.01269 18 1PX 0.33403 0.19644 0.30664 0.62769 -0.01419 19 1PY -0.25606 0.34418 -0.06641 -0.12764 0.00701 20 1PZ -0.27039 0.51665 -0.18070 0.07680 0.02011 21 9 H 1S -0.01343 0.01603 -0.00252 -0.00266 -0.01992 22 10 H 1S 0.00167 0.02993 -0.00606 0.00068 0.07759 23 11 C 1S -0.00181 0.02101 0.00429 0.02367 0.00421 24 1PX -0.00220 -0.00771 0.00048 -0.01323 0.02530 25 1PY -0.00068 0.02388 0.00599 0.02095 0.00143 26 1PZ 0.00572 0.00273 0.00784 0.00325 0.00861 27 12 H 1S 0.00801 0.03163 0.00795 0.03353 0.00015 28 13 H 1S 0.00072 0.02821 0.00429 0.02076 0.00670 29 14 C 1S -0.00625 0.03933 0.00580 0.02948 0.00346 30 1PX -0.01331 0.21618 0.02324 0.17252 0.00330 31 1PY 0.00012 -0.02927 -0.00578 -0.02459 -0.00007 32 1PZ -0.00548 0.08623 0.01110 0.06735 0.00160 33 15 H 1S 0.00161 -0.00247 0.00098 -0.00104 0.00308 34 16 H 1S 0.00203 -0.00865 -0.00212 -0.00719 0.00247 6 7 8 9 10 6 3 C 1S 1.10055 7 1PX 0.05278 1.00957 8 1PY -0.02898 -0.02692 0.99308 9 1PZ -0.03462 -0.00524 0.02304 1.05071 10 4 H 1S 0.56719 0.42559 -0.37996 -0.56415 0.86250 11 5 C 1S 0.29854 -0.36406 -0.23892 0.25174 -0.01270 12 1PX 0.33396 0.19658 -0.30660 0.62765 -0.01418 13 1PY 0.25620 -0.34415 -0.06665 0.12780 -0.00702 14 1PZ -0.27035 0.51654 0.18085 0.07689 0.02011 15 6 H 1S -0.01343 0.01603 0.00252 -0.00266 -0.01992 16 7 H 1S 0.00167 0.02993 0.00607 0.00069 0.07759 17 8 C 1S -0.00276 -0.00708 -0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00221 -0.02566 -0.02079 0.05912 19 1PY 0.01311 0.01875 0.01552 0.00113 -0.02667 20 1PZ -0.00890 -0.01476 0.00069 -0.01487 -0.02001 21 9 H 1S 0.04892 0.00307 0.06705 0.00972 -0.01274 22 10 H 1S -0.01653 -0.03880 -0.01709 -0.03438 0.00759 23 11 C 1S -0.00625 0.03932 -0.00578 0.02947 0.00346 24 1PX -0.01330 0.21616 -0.02317 0.17253 0.00330 25 1PY -0.00012 0.02935 -0.00578 0.02465 0.00007 26 1PZ -0.00548 0.08628 -0.01108 0.06740 0.00161 27 12 H 1S 0.00204 -0.00865 0.00212 -0.00719 0.00247 28 13 H 1S 0.00161 -0.00247 -0.00098 -0.00103 0.00308 29 14 C 1S -0.00181 0.02102 -0.00429 0.02367 0.00421 30 1PX -0.00221 -0.00768 -0.00049 -0.01321 0.02531 31 1PY 0.00068 -0.02388 0.00598 -0.02096 -0.00142 32 1PZ 0.00571 0.00272 -0.00784 0.00325 0.00860 33 15 H 1S 0.00072 0.02825 -0.00429 0.02080 0.00669 34 16 H 1S 0.00801 0.03160 -0.00794 0.03352 0.00015 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX -0.03119 0.98519 13 1PY -0.03050 -0.00294 1.08812 14 1PZ 0.03544 -0.02439 0.04793 1.07116 15 6 H 1S 0.55286 -0.07267 -0.80673 -0.10571 0.86534 16 7 H 1S 0.55216 -0.24683 0.30639 0.70775 -0.00634 17 8 C 1S -0.03375 0.04137 -0.02945 0.01849 0.01342 18 1PX 0.04138 -0.22932 0.07223 -0.12795 -0.01322 19 1PY 0.02946 -0.07229 0.02697 -0.04460 -0.00996 20 1PZ 0.01851 -0.12796 0.04458 -0.11507 -0.00218 21 9 H 1S 0.01342 -0.01322 0.00995 -0.00218 0.00219 22 10 H 1S 0.00452 -0.00086 0.01640 0.00242 0.00060 23 11 C 1S -0.00427 -0.00869 -0.00408 -0.01254 0.00903 24 1PX -0.03245 0.00868 -0.00738 -0.01817 -0.00543 25 1PY -0.00092 -0.02250 0.01017 -0.01455 -0.01366 26 1PZ -0.01398 0.00302 -0.00281 -0.00980 -0.00214 27 12 H 1S 0.00897 -0.03442 0.01418 -0.02080 -0.00197 28 13 H 1S 0.00881 -0.03338 0.01340 -0.01840 -0.00233 29 14 C 1S 0.01372 -0.10899 0.04824 -0.06669 -0.00498 30 1PX 0.13452 -0.39980 0.14904 -0.22193 -0.00256 31 1PY -0.01941 0.08572 -0.01730 0.04987 -0.00106 32 1PZ 0.04800 -0.17369 0.05791 -0.09419 -0.00025 33 15 H 1S 0.00666 -0.01389 0.00271 -0.01079 0.00619 34 16 H 1S -0.00044 -0.02491 0.00039 -0.01253 0.00681 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12397 18 1PX -0.00086 -0.03119 0.98519 19 1PY -0.01640 0.03049 0.00292 1.08813 20 1PZ 0.00241 0.03545 -0.02438 -0.04793 1.07114 21 9 H 1S 0.00060 0.55287 -0.07295 0.80671 -0.10562 22 10 H 1S 0.04882 0.55217 -0.24674 -0.30657 0.70771 23 11 C 1S -0.00851 0.01371 -0.10894 -0.04826 -0.06667 24 1PX -0.05384 0.13447 -0.39967 -0.14909 -0.22193 25 1PY -0.00735 0.01944 -0.08582 -0.01737 -0.04993 26 1PZ -0.01925 0.04803 -0.17380 -0.05800 -0.09427 27 12 H 1S 0.00584 -0.00043 -0.02492 -0.00041 -0.01253 28 13 H 1S 0.00253 0.00666 -0.01388 -0.00272 -0.01079 29 14 C 1S 0.00531 -0.00427 -0.00869 0.00408 -0.01255 30 1PX 0.02224 -0.03245 0.00866 0.00737 -0.01816 31 1PY 0.00135 0.00091 0.02249 0.01018 0.01454 32 1PZ 0.01235 -0.01397 0.00304 0.00281 -0.00978 33 15 H 1S 0.00104 0.00882 -0.03342 -0.01342 -0.01842 34 16 H 1S 0.00610 0.00896 -0.03437 -0.01417 -0.02078 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85079 23 11 C 1S -0.00498 0.00531 1.11901 24 1PX -0.00255 0.02223 -0.01113 1.02285 25 1PY 0.00106 -0.00135 0.05838 -0.00965 1.02276 26 1PZ -0.00025 0.01234 -0.00609 -0.03901 -0.00814 27 12 H 1S 0.00681 0.00609 0.55474 -0.38383 0.39868 28 13 H 1S 0.00619 0.00106 0.55445 0.14437 0.39643 29 14 C 1S 0.00903 -0.00851 0.30559 0.07403 -0.49432 30 1PX -0.00545 -0.05382 0.07391 0.66180 0.05194 31 1PY 0.01366 0.00733 0.49435 -0.05163 -0.64640 32 1PZ -0.00215 -0.01922 0.03016 0.22462 0.02025 33 15 H 1S -0.00233 0.00253 -0.00745 -0.01686 0.01202 34 16 H 1S -0.00197 0.00585 -0.00971 -0.01901 0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59511 0.86254 28 13 H 1S -0.69517 -0.01059 0.85614 29 14 C 1S 0.03036 -0.00971 -0.00744 1.11900 30 1PX 0.22475 -0.01902 -0.01682 -0.01110 1.02285 31 1PY -0.01993 -0.01501 -0.01203 -0.05838 0.00965 32 1PZ 0.19348 -0.01896 0.00266 -0.00606 -0.03901 33 15 H 1S 0.00264 0.07692 -0.02616 0.55445 0.14421 34 16 H 1S -0.01896 -0.02606 0.07693 0.55472 -0.38366 31 32 33 34 31 1PY 1.02276 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39665 -0.69507 0.85614 34 16 H 1S -0.39852 0.59535 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00955 3 1PY 0.00000 0.00000 0.99310 4 1PZ 0.00000 0.00000 0.00000 1.05070 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 3 C 1S 1.10055 7 1PX 0.00000 1.00957 8 1PY 0.00000 0.00000 0.99308 9 1PZ 0.00000 0.00000 0.00000 1.05071 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 0.98519 13 1PY 0.00000 0.00000 1.08812 14 1PZ 0.00000 0.00000 0.00000 1.07116 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 0.85079 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07114 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 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 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 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00955 3 1PY 0.99310 4 1PZ 1.05070 5 2 H 1S 0.86250 6 3 C 1S 1.10055 7 1PX 1.00957 8 1PY 0.99308 9 1PZ 1.05071 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98519 13 1PY 1.08812 14 1PZ 1.07116 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07114 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02276 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153904 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 4.268444 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865338 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 4.280332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280333 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153903 2 H 0.137503 3 C -0.153904 4 H 0.137504 5 C -0.268444 6 H 0.134660 7 H 0.149206 8 C -0.268440 9 H 0.134662 10 H 0.149205 11 C -0.280332 12 H 0.137455 13 H 0.143857 14 C -0.280333 15 H 0.143858 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016400 3 C -0.016400 5 C 0.015422 8 C 0.015427 11 C 0.000980 14 C 0.000970 APT charges: 1 1 C -0.194381 2 H 0.154268 3 C -0.194362 4 H 0.154274 5 C -0.219760 6 H 0.154939 7 H 0.122231 8 C -0.219751 9 H 0.154933 10 H 0.122233 11 C -0.303753 12 H 0.150709 13 H 0.135702 14 C -0.303761 15 H 0.135719 16 H 0.150684 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040114 3 C -0.040087 5 C 0.057410 8 C 0.057415 11 C -0.017341 14 C -0.017358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440473267460D+02 E-N=-2.461444699503D+02 KE=-2.102711901298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057672 -1.075214 2 O -0.952678 -0.971442 3 O -0.926228 -0.941268 4 O -0.805968 -0.818325 5 O -0.751844 -0.777569 6 O -0.656491 -0.680198 7 O -0.619267 -0.613092 8 O -0.588258 -0.586489 9 O -0.530480 -0.499585 10 O -0.512345 -0.489807 11 O -0.501752 -0.505157 12 O -0.462295 -0.453826 13 O -0.461045 -0.480584 14 O -0.440218 -0.447709 15 O -0.429246 -0.457707 16 O -0.327548 -0.360856 17 O -0.325337 -0.354730 18 V 0.017317 -0.260072 19 V 0.030674 -0.254559 20 V 0.098261 -0.218326 21 V 0.184950 -0.168040 22 V 0.193658 -0.188147 23 V 0.209705 -0.151709 24 V 0.210097 -0.237065 25 V 0.216295 -0.211584 26 V 0.218232 -0.178871 27 V 0.224917 -0.243724 28 V 0.229013 -0.244550 29 V 0.234958 -0.245854 30 V 0.238253 -0.189005 31 V 0.239729 -0.207076 32 V 0.244456 -0.201744 33 V 0.244617 -0.228607 34 V 0.249275 -0.209638 Total kinetic energy from orbitals=-2.102711901298D+01 Exact polarizability: 62.754 -0.001 67.156 -6.717 -0.001 33.560 Approx polarizability: 52.470 -0.002 60.149 -7.645 -0.002 24.973 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 --- -948.4580 -4.1934 -2.3582 -0.5296 -0.0063 1.0586 Low frequencies --- 1.5961 145.0135 200.5504 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5144588 4.9019418 3.6313575 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 -- -948.4580 145.0134 200.5504 Red. masses -- 6.8323 2.0451 4.7279 Frc consts -- 3.6212 0.0253 0.1120 IR Inten -- 15.7344 0.5769 2.1973 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 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 3 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 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 -0.10 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 0.29 -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 -0.30 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 -- 272.2758 355.0391 406.7972 Red. masses -- 2.6566 2.7485 2.0295 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4122 0.6345 1.2553 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 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 3 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 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 -0.12 -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 -- 467.4307 592.3956 661.9788 Red. masses -- 3.6323 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5604 3.2319 5.9920 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 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 3 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 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 -- 712.9183 796.7684 863.1604 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7739 0.0022 9.0564 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 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 3 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 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 -- 898.0001 924.2146 927.0548 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9144 26.7617 0.8795 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 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 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 0.02 -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 -0.23 0.01 -0.07 -0.09 -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 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.04 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.7164 973.5389 1035.6222 Red. masses -- 1.3241 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4586 2.0749 0.7621 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 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 3 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 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 -0.21 -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 -0.20 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 -- 1047.8456 1092.2951 1092.6675 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1516 111.4921 2.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 0.00 2 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 3 6 -0.01 0.06 0.07 0.00 0.02 0.02 0.01 -0.02 0.00 4 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 0.04 5 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.04 6 1 -0.39 -0.05 0.28 0.25 -0.04 0.15 0.32 -0.03 0.10 7 1 0.15 0.31 -0.10 0.33 -0.05 0.11 0.32 -0.14 0.15 8 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 9 1 0.39 -0.05 -0.28 0.25 0.04 0.15 -0.32 -0.03 -0.10 10 1 -0.15 0.31 0.10 0.33 0.05 0.11 -0.32 -0.14 -0.15 11 6 0.03 0.00 0.01 -0.05 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.13 -0.02 -0.08 0.31 0.07 0.16 -0.26 -0.09 -0.13 13 1 -0.20 -0.04 -0.05 0.36 0.08 0.11 -0.34 -0.01 -0.07 14 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.09 0.01 -0.02 15 1 0.20 -0.04 0.05 0.36 -0.08 0.11 0.35 -0.01 0.07 16 1 0.13 -0.02 0.08 0.31 -0.07 0.16 0.26 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4259 1176.4813 1247.8713 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3243 3.2345 0.8777 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 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 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 -- 1298.1011 1306.1489 1324.1710 Red. masses -- 1.1634 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1937 0.3224 23.8767 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 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 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 0.29 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 -0.28 28 29 30 A A A Frequencies -- 1328.2389 1388.7598 1444.1067 Red. masses -- 1.1035 2.1706 3.9026 Frc consts -- 1.1471 2.4666 4.7952 IR Inten -- 9.6784 15.5313 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 2 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 3 6 -0.02 -0.03 0.03 0.07 -0.12 -0.07 0.05 0.21 -0.04 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 0.00 -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 0.05 -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 -- 1606.0396 1609.8218 2704.6684 Red. masses -- 8.9522 7.0492 1.0872 Frc consts -- 13.6048 10.7633 4.6858 IR Inten -- 1.6020 0.1673 0.7401 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 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 3 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 4 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 5 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 6 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 7 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 8 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 1 0.11 0.14 -0.02 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 0.00 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 0.01 -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 -- 2708.7140 2711.7469 2735.7958 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4375 10.0108 86.9606 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 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 3 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 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 -0.17 0.16 0.49 -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 0.53 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 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0721 2758.4326 2762.5927 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8587 90.7959 28.1624 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 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 3 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 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 0.04 -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 -- 2763.7461 2771.6742 2774.1334 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0298 24.7871 140.9592 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 1 -0.34 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 3 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.19 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 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 0.07 -0.07 -0.11 0.12 -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 0.12 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 -- 410.24753 466.79677 734.93115 X 0.99964 -0.00006 -0.02685 Y 0.00006 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): 4.39915 3.86622 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339297.0 (Joules/Mol) 81.09392 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.64 288.55 391.74 510.82 585.29 (Kelvin) 672.53 852.32 952.44 1025.73 1146.37 1241.89 1292.02 1329.74 1333.82 1373.62 1400.70 1490.03 1507.61 1571.57 1572.10 1629.31 1692.69 1795.41 1867.68 1879.25 1905.18 1911.04 1998.11 2077.74 2310.73 2316.17 3891.41 3897.23 3901.59 3936.19 3959.61 3968.76 3974.75 3976.41 3987.82 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.777 77.510 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 2.737 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 0.129025D-45 -45.889326 -105.664077 Total V=0 0.357160D+14 13.552863 31.206621 Vib (Bot) 0.328716D-58 -58.483180 -134.662498 Vib (Bot) 1 0.140026D+01 0.146208 0.336656 Vib (Bot) 2 0.994031D+00 -0.002600 -0.005987 Vib (Bot) 3 0.708974D+00 -0.149369 -0.343936 Vib (Bot) 4 0.517952D+00 -0.285710 -0.657872 Vib (Bot) 5 0.435955D+00 -0.360558 -0.830217 Vib (Bot) 6 0.361634D+00 -0.441731 -1.017122 Vib (Bot) 7 0.254030D+00 -0.595115 -1.370302 Vib (V=0) 0.909932D+01 0.959009 2.208200 Vib (V=0) 1 0.198685D+01 0.298165 0.686550 Vib (V=0) 2 0.161270D+01 0.207553 0.477909 Vib (V=0) 3 0.136755D+01 0.135944 0.313022 Vib (V=0) 4 0.121991D+01 0.086329 0.198779 Vib (V=0) 5 0.116337D+01 0.065717 0.151319 Vib (V=0) 6 0.111707D+01 0.048082 0.110712 Vib (V=0) 7 0.106083D+01 0.025646 0.059053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005253 -0.000047685 -0.000004178 2 1 -0.000001079 -0.000000331 0.000000112 3 6 -0.000020090 0.000034365 -0.000013329 4 1 0.000002692 0.000000456 -0.000003271 5 6 -0.000004601 0.000015867 0.000019036 6 1 0.000000219 0.000000764 0.000000432 7 1 0.000002092 -0.000001943 0.000000026 8 6 -0.000001316 -0.000006167 0.000004860 9 1 -0.000003502 -0.000002042 0.000003624 10 1 0.000002705 -0.000001534 -0.000002261 11 6 0.000004361 -0.000005407 0.000001746 12 1 -0.000000233 0.000000022 -0.000000200 13 1 0.000005451 0.000002502 0.000000733 14 6 0.000021134 0.000011350 -0.000007271 15 1 -0.000009139 -0.000000425 0.000003106 16 1 0.000006557 0.000000209 -0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047685 RMS 0.000010912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046236 RMS 0.000006593 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 --- -0.10191 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06241 0.07165 0.08993 0.10734 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40497 0.56168 Eigenvalues --- 0.56709 0.64394 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 D39 1 0.59267 0.59264 -0.16017 0.15729 0.15625 D43 D12 D9 R5 R3 1 -0.15618 0.13978 -0.13974 -0.13635 -0.13635 Angle between quadratic step and forces= 80.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016925 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R2 2.66654 0.00005 0.00000 0.00007 0.00007 2.66661 R3 2.60734 0.00001 0.00000 0.00004 0.00004 2.60738 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60732 0.00002 0.00000 0.00006 0.00006 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99629 0.00002 0.00000 -0.00003 -0.00003 3.99626 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99638 0.00002 0.00000 -0.00012 -0.00012 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61109 0.00001 0.00000 0.00005 0.00005 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A2 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A3 2.10689 0.00000 0.00000 -0.00004 -0.00004 2.10684 A4 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A5 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A8 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A9 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 1.78136 0.00000 0.00000 -0.00001 -0.00001 1.78134 A12 1.52530 0.00000 0.00000 0.00007 0.00007 1.52537 A13 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A16 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A17 1.78124 0.00000 0.00000 0.00010 0.00010 1.78134 A18 1.52544 0.00000 0.00000 -0.00006 -0.00006 1.52537 A19 1.56387 0.00000 0.00000 0.00014 0.00014 1.56401 A20 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A21 1.91784 0.00001 0.00000 0.00006 0.00006 1.91790 A22 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 A23 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A24 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A25 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A26 1.57212 0.00000 0.00000 -0.00004 -0.00004 1.57209 A27 1.56388 0.00000 0.00000 0.00012 0.00012 1.56401 A28 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 D1 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D2 -2.96252 0.00000 0.00000 -0.00010 -0.00010 -2.96261 D3 2.96273 0.00000 0.00000 -0.00012 -0.00012 2.96261 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 -0.01211 0.00000 0.00000 -0.00008 -0.00008 -0.01219 D6 -2.73963 0.00000 0.00000 0.00010 0.00010 -2.73953 D7 1.91860 0.00000 0.00000 0.00011 0.00011 1.91871 D8 -2.97151 0.00000 0.00000 -0.00008 -0.00008 -2.97159 D9 0.58416 0.00000 0.00000 0.00009 0.00009 0.58425 D10 -1.04080 0.00000 0.00000 0.00011 0.00011 -1.04069 D11 2.97151 0.00000 0.00000 0.00008 0.00008 2.97159 D12 -0.58433 0.00000 0.00000 0.00008 0.00008 -0.58425 D13 1.04056 0.00000 0.00000 0.00013 0.00013 1.04069 D14 0.01208 0.00000 0.00000 0.00012 0.00012 0.01219 D15 2.73942 0.00000 0.00000 0.00011 0.00011 2.73953 D16 -1.91888 0.00000 0.00000 0.00016 0.00016 -1.91871 D17 -0.90848 0.00000 0.00000 -0.00034 -0.00034 -0.90882 D18 1.23587 0.00000 0.00000 -0.00038 -0.00038 1.23549 D19 -3.05408 0.00000 0.00000 -0.00037 -0.00037 -3.05445 D20 -3.08753 0.00000 0.00000 -0.00032 -0.00032 -3.08785 D21 -0.94318 0.00000 0.00000 -0.00036 -0.00036 -0.94354 D22 1.05006 0.00000 0.00000 -0.00035 -0.00035 1.04971 D23 1.21744 0.00000 0.00000 -0.00035 -0.00035 1.21709 D24 -2.92139 0.00000 0.00000 -0.00039 -0.00039 -2.92179 D25 -0.92816 0.00000 0.00000 -0.00038 -0.00038 -0.92854 D26 3.05468 0.00000 0.00000 -0.00023 -0.00023 3.05445 D27 -1.23524 0.00000 0.00000 -0.00025 -0.00025 -1.23549 D28 0.90909 0.00000 0.00000 -0.00027 -0.00027 0.90882 D29 -1.04953 0.00000 0.00000 -0.00018 -0.00018 -1.04971 D30 0.94373 0.00000 0.00000 -0.00020 -0.00020 0.94354 D31 3.08807 0.00000 0.00000 -0.00022 -0.00022 3.08785 D32 0.92876 0.00000 0.00000 -0.00023 -0.00023 0.92854 D33 2.92203 0.00000 0.00000 -0.00024 -0.00024 2.92179 D34 -1.21682 0.00000 0.00000 -0.00026 -0.00026 -1.21709 D35 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D36 -1.78892 0.00001 0.00000 0.00045 0.00045 -1.78847 D37 1.77998 0.00000 0.00000 0.00044 0.00044 1.78043 D38 -1.78057 0.00000 0.00000 0.00014 0.00014 -1.78043 D39 2.71404 0.00000 0.00000 0.00025 0.00025 2.71429 D40 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D41 1.78811 0.00000 0.00000 0.00035 0.00035 1.78847 D42 -0.00046 0.00001 0.00000 0.00046 0.00046 0.00000 D43 -2.71474 0.00000 0.00000 0.00045 0.00045 -2.71429 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-9.045386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3797 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3797 -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(5,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3408 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1393 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.7157 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.341 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7152 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.14 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.9585 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.7666 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.9269 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3654 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0643 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.3935 -DE/DX = 0.0 ! ! A13 A(1,8,9) 120.9599 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.7653 -DE/DX = 0.0 ! ! A15 A(1,8,11) 99.9187 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3685 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0575 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.401 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6029 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0746 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8841 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2055 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9034 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6515 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8919 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.076 -DE/DX = 0.0 ! ! A27 A(5,14,16) 89.604 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6505 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9017 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2039 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0073 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.7398 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.7521 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -0.694 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -156.9692 -DE/DX = 0.0 ! ! D7 D(2,1,8,11) 109.9278 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -170.255 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 33.4697 -DE/DX = 0.0 ! ! D10 D(3,1,8,11) -59.6332 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 170.2551 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -33.4797 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 59.6197 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 0.6918 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 156.957 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) -109.9435 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) -52.0523 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) 70.8104 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) -174.9856 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -176.9027 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -54.04 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 60.164 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.754 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -167.3834 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -53.1794 -DE/DX = 0.0 ! ! D26 D(1,8,11,12) 175.0201 -DE/DX = 0.0 ! ! D27 D(1,8,11,13) -70.7743 -DE/DX = 0.0 ! ! D28 D(1,8,11,14) 52.087 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -60.1336 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 54.072 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 176.9333 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 53.2143 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 167.4199 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -69.7188 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0197 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.4974 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 101.9855 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) -102.0192 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5031 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.014 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) 102.4514 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0263 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C6H10|AD5215|01-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.1533504597,-0.8749800236,-0.2657392801|H,-1. 6697508891,-1.474105002,-1.0152565033|C,-1.347188668,0.5226796667,-0.2 755401674|H,-2.0058018213,0.9482856068,-1.0321667132|C,-0.5645758234,1 .3481856431,0.505311173|H,-0.5999868856,2.4231267091,0.3878097188|H,-0 .192417597,1.0331421902,1.475197479|C,-0.1771859041,-1.4455601226,0.52 49820116|H,0.0815061486,-2.4910739752,0.4223731533|H,0.093358129,-1.02 77253182,1.4896887918|C,1.5356958074,-0.4873066511,-0.2625120096|H,2.1 415022498,-0.9595941055,0.500634201|H,1.4408976577,-1.0642377239,-1.17 45304072|C,1.3459867238,0.8813056027,-0.2718119682|H,1.0999469622,1.39 85282077,-1.1913516752|H,1.7989173697,1.5106432957,0.4839951957||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.507e-010|RMSF=1.091e -005|ZeroPoint=0.1292314|Thermal=0.1356498|Dipole=0.207657,0.0291783,0 .0560247|DipoleDeriv=-0.2780389,-0.1613247,0.0696408,0.058798,-0.12800 92,-0.0661193,-0.0803484,0.029935,-0.1770954,0.1653001,0.0670731,0.010 3098,0.0815746,0.1322683,0.0420665,0.0516196,0.0543274,0.1652341,-0.29 37604,0.1151922,0.0473218,-0.1067928,-0.1117979,0.0814658,-0.0679578,- 0.0513105,-0.1775269,0.2016364,-0.0470489,0.0220721,-0.0609571,0.09476 23,-0.0368116,0.0653672,-0.0373456,0.1664245,-0.0254095,0.072911,-0.04 14787,0.0294363,-0.3415311,0.0111522,-0.0222769,-0.0258975,-0.2923401, 0.101805,0.0055958,-0.0120086,-0.0316438,0.2524788,0.0239902,-0.003380 3,-0.0273208,0.1105336,0.1012864,0.0282626,0.017636,0.0055521,0.066885 7,-0.0267852,-0.0166537,0.0745797,0.1985222,-0.0218838,0.0168351,-0.03 66124,0.0605573,-0.3449542,-0.0211547,-0.0287707,0.0195674,-0.2924157, 0.1061673,-0.0470858,-0.0043645,-0.0098219,0.2481163,-0.02829,-0.01055 43,0.0233772,0.1105155,0.1075515,-0.0164524,0.0097423,0.0059488,0.0599 759,0.0325192,0.0040079,-0.0744267,0.1991722,-0.4062141,0.1582562,-0.0 467568,-0.0123083,-0.2009142,-0.0214052,0.0709451,0.003042,-0.30413,0. 2008828,-0.0136759,-0.0005664,-0.0456748,0.1208974,-0.02079,0.0834524, -0.0519673,0.1303477,0.1100966,0.0043638,0.0043462,-0.0335056,0.128867 2,0.0412786,-0.1004246,0.0621147,0.1681431,-0.3528013,-0.2018298,-0.04 81559,-0.0296628,-0.2540237,0.0071038,0.069531,0.0153494,-0.3044582,0. 1040107,-0.0110753,0.0154045,0.0254387,0.1334471,-0.0380223,-0.0802163 ,-0.0866368,0.1696986,0.1792672,0.0299846,-0.0065059,0.0630422,0.14355 59,0.0198044,0.0654157,0.0725773,0.12923|Polar=62.9564382,-0.5384164,6 7.0860605,6.3898869,0.6503383,33.4279699|HyperPolar=-59.598695,-6.0835 516,-8.0383736,-2.9018349,20.9077725,1.2327771,12.265757,-6.6356772,-1 .1093034,-1.4904436|PG=C01 [X(C6H10)]|NImag=1||0.41542519,-0.07819375, 0.60647483,0.24605754,0.00663978,0.39490006,-0.08220297,-0.04430559,-0 .05796790,0.08868274,-0.04834343,-0.08839708,-0.07029399,0.05347703,0. 11980380,-0.05383897,-0.07356679,-0.12214230,0.08686754,0.08561494,0.1 4198174,-0.07621278,0.07607031,-0.00785670,0.00406925,-0.01166521,-0.0 0333633,0.38775576,-0.01786417,-0.28271766,-0.04662573,-0.00625256,-0. 03469600,-0.00734599,0.01976712,0.63491017,-0.01999445,0.04565899,-0.0 7992945,-0.00154452,-0.02179154,0.00059743,0.23833057,0.05732077,0.394 15699,-0.00346983,0.01495980,-0.00763038,-0.00017805,-0.00004397,0.000 91910,-0.10666039,0.03793292,-0.07541112,0.11861026,0.02037784,-0.0267 5943,0.02096275,0.00021020,-0.00071648,0.00035899,0.04201853,-0.062199 05,0.05111387,-0.05212430,0.08788163,-0.00549859,0.00656600,0.00020069 ,0.00097921,-0.00008588,-0.00002206,-0.07238479,0.05537853,-0.12388276 ,0.10757378,-0.05809039,0.14397645,0.05590489,-0.11443018,0.03589019,0 .00516037,0.00164529,-0.00445001,-0.15160747,-0.01246833,-0.09194070,- 0.01095535,-0.00953300,-0.02729144,0.15775461,-0.00602342,-0.06688893, -0.01517666,0.00154141,-0.00275382,-0.00071332,-0.14059116,-0.18902376 ,-0.13360189,0.00086484,0.00554675,-0.00244265,0.11366071,0.55077423,0 .00225124,-0.02768920,0.00717414,-0.00163234,0.00017544,0.00160674,-0. 14140997,-0.12614851,-0.19819389,-0.02354397,-0.01230366,-0.02014954,0 .21649431,0.09036087,0.45094445,0.00149854,0.00005816,-0.00549719,0.00 005672,-0.00051386,0.00015612,0.00141252,-0.02146059,-0.00232207,-0.00 149444,-0.00054853,0.00126062,-0.03447656,0.00855569,-0.00025551,0.035 65453,-0.00188129,-0.00118483,-0.00062269,0.00007536,-0.00025693,-0.00 008753,-0.00870745,-0.03182146,-0.00675100,-0.00023101,0.00037748,-0.0 0057176,0.00555404,-0.22174924,0.02144300,-0.00194642,0.26897080,-0.00 239987,-0.00150637,0.00175924,0.00007361,-0.00014980,-0.00013250,-0.00 400120,-0.01810657,0.00147641,0.00082018,-0.00073009,-0.00070560,-0.00 125466,0.02325162,-0.03822989,0.00856688,-0.01965493,0.04051959,-0.007 17907,0.00956869,-0.00274531,-0.00040004,0.00005848,0.00036570,-0.0134 6813,-0.01573182,-0.02830261,0.00224005,-0.00094622,-0.00404548,-0.035 23379,0.02155859,-0.05292230,0.00420538,0.00252274,-0.00448087,0.06184 958,0.00104450,-0.00238319,-0.00015319,-0.00015879,0.00003505,0.000107 59,-0.00743529,0.00888093,-0.01411815,-0.00170322,-0.00111810,-0.00019 428,0.01641992,-0.05167716,0.04818703,0.00808408,-0.01177058,0.0203116 9,-0.01747160,0.05850391,0.00345340,-0.00647427,0.00086606,0.00001101, 0.00006621,-0.00012256,-0.01503178,0.00563407,-0.02121497,-0.00261220, -0.00090534,0.00067471,-0.07060783,0.04832541,-0.18521624,-0.00459555, 0.00763857,-0.00406050,0.07576197,-0.05132459,0.22238516,-0.19385557,0 .00904195,-0.12494400,-0.01189716,0.00418937,-0.02696980,0.01522522,0. 13801313,0.02851996,0.00541830,0.00060284,-0.00447730,-0.10838515,-0.0 1569105,-0.00545966,0.00104910,-0.00022069,-0.00071040,0.01064753,-0.0 0193785,-0.00630845,0.24546013,0.13647705,-0.14360705,0.10304641,-0.00 617479,0.00659430,-0.00545674,0.02913096,-0.02554282,0.02487457,0.0007 4674,-0.00301701,-0.00045945,-0.01204063,-0.01055174,0.00236411,0.0009 5322,0.00037349,-0.00040642,0.00125300,-0.00284148,-0.00137866,-0.1964 3426,0.46138351,-0.17228699,0.08218124,-0.20133666,-0.02590457,0.00507 222,-0.02025455,-0.00575638,0.02796156,0.00649555,-0.00152613,-0.00054 813,0.00161038,-0.00463734,-0.00368218,-0.00280477,0.00024155,-0.00015 182,0.00002212,0.00057577,-0.00186726,-0.00037269,0.23524818,-0.028547 86,0.45262886,-0.00892374,0.02783944,-0.00447692,-0.00156311,0.0000132 4,0.00105558,0.00083810,0.00043043,-0.00546782,-0.00008172,0.00056478, 0.00011884,0.00119425,-0.00071931,0.00020351,-0.00008012,0.00019611,-0 .00000597,0.00006206,-0.00008835,0.00018579,-0.04466779,0.04164824,0.0 0500275,0.05190153,0.01503963,-0.02114751,0.00620449,-0.00031051,0.000 46774,0.00087645,0.00241274,-0.00051076,-0.00086110,-0.00002551,-0.000 11493,0.00012641,0.00044178,0.00023750,0.00020988,-0.00016560,-0.00018 697,0.00020231,-0.00008248,0.00010331,-0.00021187,0.04464122,-0.212139 66,-0.01822139,-0.05943424,0.25325454,-0.00900405,0.01669868,0.0011403 6,0.00059332,0.00090970,-0.00072721,-0.00275448,0.00082997,0.00174454, 0.00003050,0.00016512,-0.00013622,-0.00079946,0.00019308,0.00001516,0. 00005130,-0.00019262,0.00005098,-0.00008531,0.00019359,-0.00015362,0.0 0449016,-0.02023869,-0.03764658,0.00373569,0.01819628,0.03998906,-0.01 779108,0.00774930,-0.03117763,0.00131101,0.00157485,-0.00396640,-0.004 04238,-0.01008493,-0.00255302,-0.00039452,-0.00017445,0.00038293,0.009 47878,0.00222849,0.00003467,0.00002046,0.00005805,-0.00003005,-0.00068 147,0.00028741,0.00073808,-0.02634270,-0.01483802,-0.03731122,0.005801 70,0.00247948,0.00120049,0.05222905,-0.00031995,0.01323344,0.00540789, 0.00234996,-0.00018573,-0.00089730,-0.00149109,-0.00542343,-0.00051469 ,0.00003786,0.00002818,-0.00000604,0.00532420,-0.00164235,0.00198154,0 .00006712,0.00014552,-0.00021364,-0.00075079,0.00099138,-0.00052820,-0 .00994458,-0.06218442,-0.06249489,-0.00310745,-0.01376789,-0.02063597, 0.01643566,0.06987396,-0.01292392,-0.00997072,-0.02124504,-0.00279181, 0.00017503,0.00067183,0.00157225,0.00723493,0.00077145,0.00002741,-0.0 0006312,-0.00012074,-0.00649894,-0.00036711,-0.00040758,0.00012041,0.0 0025045,-0.00015392,0.00057579,0.00069516,-0.00005500,-0.05435131,-0.0 6744647,-0.18361310,-0.00228173,-0.00846115,-0.00365821,0.05839202,0.0 7214745,0.22063901,-0.05317707,0.05362549,-0.02559578,-0.00187148,-0.0 0022229,0.00184350,-0.01953399,-0.05359265,-0.01847174,-0.00117104,-0. 00024090,0.00171222,0.05349525,0.01463711,0.00289716,-0.00147773,0.000 06263,0.00074591,-0.00621717,0.00152519,0.00378257,0.08412284,0.023660 64,-0.00400155,-0.00241720,-0.00346740,0.00131599,-0.01312003,-0.00545 973,0.01367874,0.17193832,-0.05879561,0.08545701,-0.03959045,-0.002990 01,-0.00073989,0.00324810,-0.02102642,-0.09371219,-0.03308700,-0.00318 117,0.00011170,0.00247196,0.11847055,0.00865231,-0.00271708,-0.0017363 1,0.00009577,0.00121570,-0.00997712,0.00138799,0.00625270,0.13401477,0 .01563819,-0.00441079,-0.00694592,-0.00626363,0.00391846,-0.01313672,- 0.00439126,0.01128872,-0.18967171,0.57751821,0.01867190,-0.02658816,0. 01433333,0.00094088,0.00010237,-0.00132457,0.00509119,0.02841601,0.010 35995,0.00094480,-0.00000230,-0.00084216,-0.02873621,-0.00700323,-0.00 049887,0.00079521,-0.00000229,-0.00054249,0.00364973,-0.00092562,-0.00 241047,-0.04281540,-0.01038045,-0.00846304,0.00090798,0.00131450,-0.00 012346,0.01133238,0.00423854,-0.01137828,0.11939339,0.06488346,0.37626 089,0.00445135,-0.00753226,0.00360493,0.00026671,0.00000353,-0.0004159 0,0.00182021,0.00832976,0.00285088,0.00022071,0.00002270,-0.00029596,- 0.00921021,-0.00119079,-0.00008591,0.00012745,0.00005890,-0.00007597,0 .00078186,-0.00003477,-0.00047027,-0.02542380,-0.00491420,-0.00038963, -0.00051619,-0.00068181,-0.00004152,-0.00066748,0.00019190,0.00040833, -0.08501589,0.06183153,-0.08076264,0.10434889,0.00129702,-0.00184647,0 .00095320,0.00007919,0.00002277,-0.00008890,0.00000673,0.00214284,0.00 058713,0.00015993,-0.00004775,0.00000222,-0.00237980,-0.00075287,0.000 04104,0.00015401,0.00000157,-0.00012578,0.00026191,-0.00008003,-0.0001 1777,-0.00499246,-0.00029286,0.00020072,-0.00081621,-0.00016688,0.0000 8256,-0.00011291,0.00040961,-0.00019554,0.04741857,-0.06444963,0.05375 071,-0.05919416,0.09280987,-0.00192327,0.00255380,-0.00150638,-0.00014 915,-0.00002535,0.00015306,0.00013317,-0.00328673,-0.00090912,-0.00026 581,0.00007029,-0.00003603,0.00409657,0.00057616,-0.00030685,-0.000173 14,-0.00000375,0.00017620,-0.00022867,-0.00003260,0.00031582,0.0047060 7,0.00102584,0.00107282,0.00018952,-0.00017021,0.00003709,0.00075634,0 .00010965,0.00049079,-0.07773803,0.05119695,-0.12946412,0.09280690,-0. 07037234,0.14754914,0.00226112,-0.00686430,0.00442618,0.00008246,0.000 01525,-0.00014501,0.00178807,0.00752371,0.00251807,0.00018720,-0.00000 127,-0.00013091,-0.00909273,-0.00098989,0.00007098,0.00016161,0.000035 59,-0.00010904,0.00083968,-0.00006065,-0.00046102,-0.01752228,-0.00370 591,0.00862039,-0.00011354,-0.00027318,0.00045961,0.00048717,0.0001701 4,-0.00033943,-0.02841538,0.00683591,-0.01909672,0.00127943,-0.0038946 3,-0.01344820,0.03368564,0.00116663,-0.00154408,0.00101259,0.00001865, 0.00007725,0.00000847,0.00003102,0.00192986,0.00062171,0.00016156,-0.0 0004165,0.00001269,-0.00235952,-0.00070192,0.00006697,0.00014667,-0.00 001844,-0.00013160,0.00019337,-0.00004530,-0.00014054,-0.00392474,-0.0 0009560,0.00107369,-0.00060151,-0.00007849,0.00065790,0.00010233,0.000 01373,-0.00024629,-0.00520310,-0.08177431,-0.08364852,0.00130144,0.005 76049,0.00464028,0.00731886,0.11469506,-0.00127583,0.00383092,-0.00189 247,-0.00011682,0.00005543,0.00026824,-0.00158806,-0.00385452,-0.00163 259,0.00002499,-0.00007076,0.00029379,0.00400152,0.00048826,0.00019117 ,0.00003004,-0.00003259,-0.00004206,-0.00041509,0.00002916,0.00020000, 0.01309561,0.00257911,-0.00664129,0.00022954,0.00059068,-0.00013261,-0 .00032774,-0.00023303,-0.00010549,-0.02056208,-0.09228904,-0.16952460, -0.00750612,-0.00715010,-0.01938477,0.01748041,0.10361134,0.19809455,- 0.04453748,0.06716244,-0.02781097,-0.00197940,-0.00031734,0.00232293,- 0.04421784,-0.09084524,-0.03426689,-0.00263485,-0.00027579,0.00265946, 0.12043950,0.00587020,-0.00487805,-0.00543163,0.00373592,0.00226852,-0 .01740578,0.00202477,0.01620404,0.08507108,0.00698333,0.00210669,-0.00 180436,-0.00058539,0.00105528,-0.00788049,-0.00407040,0.00538560,-0.11 469898,-0.04232683,0.02012887,0.00619143,0.02119666,-0.00828433,0.0131 7538,0.00098316,-0.00311611,0.10208543,0.03504537,-0.06865796,0.027969 83,0.00260883,0.00089012,-0.00193196,0.02219967,0.07739104,0.03030783, 0.00247283,-0.00001661,-0.00263739,-0.10502815,-0.02055221,0.00311126, 0.00720299,-0.00331175,-0.00335341,0.00965978,-0.00028283,-0.00727962, -0.09727961,-0.02283950,0.00353323,0.00121456,0.00040807,-0.00097882,0 .00741084,0.00299214,-0.00504533,0.11590218,-0.37424465,-0.02731232,0. 00137603,-0.03020744,0.01376573,-0.00678156,-0.03485653,-0.00774196,0. 05731049,0.64593421,0.01204988,-0.02474906,0.01030775,0.00087127,0.000 23506,-0.00081352,0.01031525,0.02963069,0.01345123,0.00089679,0.000139 03,-0.00128408,-0.04234514,-0.00148480,-0.00857932,0.00112025,-0.00096 567,-0.00005571,0.01191952,-0.00114486,-0.01121350,-0.02807034,-0.0007 5857,-0.00058066,0.00074680,0.00020485,-0.00052934,0.00314855,0.001802 20,-0.00235082,0.01030759,0.03561035,-0.07648981,-0.00984745,0.0221560 4,0.00084631,0.00076680,-0.02712711,-0.00077436,0.13118272,-0.03342856 ,0.37767626,0.00378186,-0.00697995,0.00270305,0.00021290,0.00007135,-0 .00012409,0.00048436,0.00751918,0.00443851,0.00009190,-0.00001307,-0.0 0013772,-0.01829011,-0.00130896,0.00858196,-0.00034240,0.00020902,0.00 061818,0.00052663,-0.00003202,-0.00039290,-0.00936825,-0.00145679,0.00 008965,0.00019656,0.00002326,-0.00014078,0.00081106,0.00029588,-0.0004 8543,0.00813658,0.01883358,-0.00687815,0.00377545,0.00137827,-0.002056 94,-0.00256280,-0.00077843,0.00135029,-0.03172895,0.00650110,-0.040906 89,0.04330063,0.00045627,-0.00001297,0.00006582,-0.00008962,-0.0000662 8,-0.00004317,-0.00059402,0.00017732,0.00020013,-0.00001592,0.00006694 ,-0.00004495,-0.00102553,0.00064297,0.00121215,0.00053413,0.00013416,- 0.00051066,0.00003629,-0.00001876,0.00014362,-0.00003091,-0.00043888,- 0.00003655,-0.00008609,-0.00005100,0.00009702,0.00004278,-0.00001629,0 .00001278,0.01103383,-0.02934423,0.02671607,0.00041426,-0.00287709,0.0 0006758,0.00020201,-0.00045661,0.00022060,0.01852077,-0.07616016,0.074 10357,-0.02662753,0.10236165,-0.00257319,0.00324164,-0.00167853,0.0000 0571,0.00007991,0.00029313,-0.00017528,-0.00404881,-0.00183078,-0.0000 9745,-0.00008239,0.00026952,0.01329760,0.00098033,-0.00662616,0.000374 11,-0.00050910,-0.00011641,-0.00037849,0.00013396,-0.00011067,0.003966 33,0.00062452,0.00019049,0.00002153,0.00003964,-0.00004407,-0.00039071 ,-0.00013737,0.00020002,-0.00523261,0.00702038,-0.00124167,-0.00126278 ,-0.00027381,0.00053053,0.00134956,0.00016640,0.00054797,-0.04482953,0 .08199830,-0.17180877,0.04501181,-0.09373876,0.20080639,0.00401963,-0. 00775692,0.00301695,0.00024958,0.00005748,-0.00028425,0.00234572,0.008 77015,0.00361323,0.00027117,0.00006067,-0.00042498,-0.02616260,-0.0023 9980,-0.00034534,-0.00088243,0.00047846,-0.00002595,-0.00057048,-0.000 46310,0.00034426,-0.00951814,-0.00128782,-0.00007059,0.00017454,-0.000 01155,-0.00010726,0.00077799,0.00027009,-0.00048669,0.00941681,0.00979 254,-0.00356314,-0.00242980,-0.00056237,0.00157896,0.00376068,0.001443 73,-0.00130579,-0.05465147,-0.05980819,-0.06215160,0.00097617,-0.00277 043,-0.00908792,0.07222264,0.00051495,-0.00001773,0.00019950,-0.000079 10,-0.00007868,-0.00008219,-0.00012521,0.00021237,0.00003986,-0.000011 24,0.00001857,-0.00002576,-0.00225172,0.00044152,-0.00029549,0.0006155 4,0.00020087,-0.00009152,-0.00015325,0.00031532,0.00030107,-0.00004357 ,-0.00043691,-0.00006092,-0.00010759,-0.00004398,0.00010303,-0.0000226 5,-0.00007635,-0.00000928,-0.01000863,-0.03394317,-0.02355808,0.000017 79,-0.00042594,-0.00011499,0.00046979,-0.00286327,-0.00003388,-0.04536 767,-0.09648563,-0.07422277,0.00236563,0.00605949,0.00450520,0.0541871 3,0.12712384,-0.00076092,0.00316704,-0.00094959,-0.00023490,-0.0001392 4,-0.00003417,-0.00114546,-0.00298232,-0.00145888,-0.00014986,-0.00001 420,0.00015241,0.00477616,0.00029575,0.00108217,0.00012573,0.00021417, 0.00003527,0.00075763,0.00010132,0.00048794,0.00407502,0.00055761,-0.0 0030616,-0.00016617,-0.00004052,0.00017488,-0.00022708,-0.00002460,0.0 0031456,-0.00407401,-0.01501024,0.00134895,0.00148178,0.00055008,0.000 43539,-0.00196085,-0.00057618,0.00053417,-0.06012641,-0.07097856,-0.12 780206,-0.01166925,-0.00846677,-0.01938132,0.06929866,0.09334636,0.145 36633||0.00000525,0.00004768,0.00000418,0.00000108,0.00000033,-0.00000 011,0.00002009,-0.00003436,0.00001333,-0.00000269,-0.00000046,0.000003 27,0.00000460,-0.00001587,-0.00001904,-0.00000022,-0.00000076,-0.00000 043,-0.00000209,0.00000194,-0.00000003,0.00000132,0.00000617,-0.000004 86,0.00000350,0.00000204,-0.00000362,-0.00000271,0.00000153,0.00000226 ,-0.00000436,0.00000541,-0.00000175,0.00000023,-0.00000002,0.00000020, -0.00000545,-0.00000250,-0.00000073,-0.00002113,-0.00001135,0.00000727 ,0.00000914,0.00000043,-0.00000311,-0.00000656,-0.00000021,0.00000317| ||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 09:43:59 2017.