Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\rxn1TS2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.43107 -0.28011 0.29294 C 0.85531 -1.23949 -0.50059 H 2.14715 -0.56215 1.06531 H 0.40092 -1.00808 -1.45706 H 1.08228 -2.28841 -0.37396 C 0.96242 1.05707 0.27782 C -0.10138 1.4205 -0.52001 H 1.34143 1.74315 1.0341 H -0.54287 2.40669 -0.43769 H -0.26846 0.95694 -1.48938 C -1.59861 0.23562 0.24753 H -2.28019 0.59978 -0.51415 H -1.61643 0.81345 1.16609 C -1.20129 -1.08265 0.26131 H -0.84985 -1.55483 1.16863 H -1.49917 -1.77212 -0.51587 Add virtual bond connecting atoms C11 and C7 Dist= 3.89D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3717 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.417 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0839 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0806 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.1988 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3785 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0892 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0836 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0874 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.0579 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3769 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0815 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3007 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.9977 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.9601 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.4881 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.5288 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 98.1786 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 113.4954 calculate D2E/DX2 analytically ! ! A8 A(4,2,14) 84.1707 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 103.0073 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.6767 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.1593 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.287 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.6885 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.474 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 101.1746 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 113.1468 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 101.4931 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 88.5815 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 90.1122 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 91.2072 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 110.1846 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.8984 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6379 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.3971 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 109.5557 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 87.4561 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 87.8864 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 121.3428 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 121.6034 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4755 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -160.0623 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.8742 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) 111.664 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 30.0035 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -169.06 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -58.2702 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 1.1388 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 170.4492 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.0243 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.2861 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 50.736 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -71.7274 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 173.6503 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -71.3229 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 166.2136 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 51.5914 calculate D2E/DX2 analytically ! ! D17 D(5,2,14,11) 175.8645 calculate D2E/DX2 analytically ! ! D18 D(5,2,14,15) 53.4011 calculate D2E/DX2 analytically ! ! D19 D(5,2,14,16) -61.2212 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) 171.967 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,10) -33.9704 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,11) 61.2707 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 2.8837 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 156.9463 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,11) -107.8126 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) -176.4305 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 69.6628 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) -53.4962 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,12) 58.7465 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,13) -55.1602 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,14) -178.3192 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) -54.5956 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -168.5023 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) 68.3387 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,2) 1.3915 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) 100.6673 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) -98.5477 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 104.1102 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -156.614 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 4.171 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -102.5943 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -3.3185 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 157.4665 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 1.431074 -0.280114 0.292936 2 6 0 0.855313 -1.239485 -0.500586 3 1 0 2.147152 -0.562149 1.065307 4 1 0 0.400922 -1.008078 -1.457063 5 1 0 1.082278 -2.288408 -0.373956 6 6 0 0.962420 1.057066 0.277817 7 6 0 -0.101380 1.420498 -0.520011 8 1 0 1.341427 1.743148 1.034097 9 1 0 -0.542868 2.406686 -0.437687 10 1 0 -0.268459 0.956935 -1.489375 11 6 0 -1.598610 0.235618 0.247532 12 1 0 -2.280194 0.599782 -0.514152 13 1 0 -1.616428 0.813445 1.166088 14 6 0 -1.201287 -1.082651 0.261309 15 1 0 -0.849845 -1.554833 1.168627 16 1 0 -1.499165 -1.772120 -0.515868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371704 0.000000 3 H 1.090352 2.140012 0.000000 4 H 2.157230 1.083914 3.100084 0.000000 5 H 2.144679 1.080642 2.487047 1.810141 0.000000 6 C 1.417009 2.427247 2.155363 2.754979 3.410479 7 C 2.429275 2.826862 3.391168 2.651105 3.895942 8 H 2.156605 3.389345 2.442245 3.828795 4.278226 9 H 3.413085 3.905564 4.278923 3.686527 4.968810 10 H 2.755964 2.657974 3.830038 2.076148 3.687940 11 C 3.073601 2.959282 3.916110 2.906983 3.734182 12 H 3.898605 3.635174 4.842124 3.265376 4.434807 13 H 3.353436 3.619645 4.008360 3.777376 4.390472 14 C 2.752161 2.198792 3.482726 2.350625 2.659338 15 H 2.755782 2.406923 3.158811 2.959325 2.578913 16 H 3.386229 2.414022 4.154488 2.253872 2.636388 6 7 8 9 10 6 C 0.000000 7 C 1.378507 0.000000 8 H 1.089181 2.145005 0.000000 9 H 2.144601 1.083631 2.481330 0.000000 10 H 2.155935 1.087416 3.094798 1.811940 0.000000 11 C 2.689715 2.057853 3.396343 2.509512 2.303572 12 H 3.369105 2.328270 4.101280 2.507798 2.264000 13 H 2.738400 2.346660 3.103333 2.502607 2.981458 14 C 3.043072 2.843591 3.879141 3.619058 2.845167 15 H 3.301494 3.502041 3.961875 4.285804 3.702967 16 H 3.833227 3.485202 4.777914 4.287544 3.148030 11 12 13 14 15 11 C 0.000000 12 H 1.085051 0.000000 13 H 1.085333 1.819188 0.000000 14 C 1.376913 2.143819 2.141529 0.000000 15 H 2.148204 3.085451 2.489256 1.081524 0.000000 16 H 2.150275 2.497184 3.086725 1.080788 1.818338 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 -1.431074 -0.280112 -0.292936 2 6 0 -0.855314 -1.239484 0.500586 3 1 0 -2.147153 -0.562147 -1.065307 4 1 0 -0.400923 -1.008078 1.457063 5 1 0 -1.082280 -2.288407 0.373956 6 6 0 -0.962419 1.057067 -0.277817 7 6 0 0.101382 1.420498 0.520011 8 1 0 -1.341425 1.743149 -1.034097 9 1 0 0.542871 2.406685 0.437687 10 1 0 0.268460 0.956935 1.489375 11 6 0 1.598610 0.235616 -0.247532 12 1 0 2.280195 0.599780 0.514152 13 1 0 1.616429 0.813443 -1.166088 14 6 0 1.201286 -1.082652 -0.261309 15 1 0 0.849843 -1.554834 -1.168627 16 1 0 1.499163 -1.772122 0.515868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147153 3.8354800 2.4481635 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.704338495610 -0.529335886445 -0.553568814463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.616309804609 -2.342285486750 0.945970445957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -4.057530368950 -1.062303365481 -2.013138477446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.757634794969 -1.904990539472 2.753450028361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.045213592295 -4.324462237717 0.706674425749 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.818708112604 1.997567167471 -0.524998045060 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.191583273761 2.684351989735 0.982678376088 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.534926174135 3.294075009497 -1.954160124839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.025876655296 4.547976343100 0.827108561924 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 0.507315900035 1.808344540543 2.814510859167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.020935564098 0.445250297669 -0.467767689125 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 4.308943388318 1.133419163198 0.971606470675 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 3.054607858935 1.537185044252 -2.203586966844 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 2.270101273664 -2.045916287880 -0.493802446058 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 1.605971198567 -2.938210250514 -2.208384981496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.833007736993 -3.348824470207 0.974849240719 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 144.0164602921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113023954387 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.69D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.25D-03 Max=3.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.03D-04 Max=6.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.29D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.00D-06 Max=1.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.98D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.64D-07 Max=1.50D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.63D-08 Max=1.95D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.96D-09 Max=2.06D-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 -- -1.05843 -0.95428 -0.92713 -0.80581 -0.75207 Alpha occ. eigenvalues -- -0.65716 -0.61949 -0.58852 -0.53148 -0.51378 Alpha occ. eigenvalues -- -0.50189 -0.46242 -0.45997 -0.44016 -0.42910 Alpha occ. eigenvalues -- -0.33562 -0.31917 Alpha virt. eigenvalues -- 0.01408 0.03420 0.09794 0.18355 0.19413 Alpha virt. eigenvalues -- 0.20982 0.21064 0.21630 0.21858 0.22432 Alpha virt. eigenvalues -- 0.22879 0.23506 0.23783 0.23975 0.24456 Alpha virt. eigenvalues -- 0.24501 0.24934 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05843 -0.95428 -0.92713 -0.80581 -0.75207 1 1 C 1S 0.41455 -0.34673 -0.25052 -0.26100 0.19306 2 1PX 0.10419 -0.01204 -0.01056 0.07096 -0.06306 3 1PY 0.03549 -0.03360 0.22758 -0.25065 -0.09765 4 1PZ 0.05977 -0.02370 -0.06264 0.17749 -0.00844 5 2 C 1S 0.33806 -0.17159 -0.45360 0.37473 0.02196 6 1PX -0.00689 0.09655 0.04066 0.02606 -0.14408 7 1PY 0.10822 -0.07780 -0.00330 -0.09986 0.07140 8 1PZ -0.05669 0.04809 0.05532 0.11609 -0.06567 9 3 H 1S 0.13640 -0.14260 -0.11793 -0.17928 0.13079 10 4 H 1S 0.15748 -0.03752 -0.17303 0.23660 -0.05566 11 5 H 1S 0.11569 -0.05468 -0.21951 0.21918 -0.01382 12 6 C 1S 0.42150 -0.25880 0.32269 -0.28209 -0.17111 13 1PX 0.06611 0.05918 0.13877 0.20448 -0.03613 14 1PY -0.09076 0.08331 0.15678 0.13450 -0.12039 15 1PZ 0.05957 -0.00189 0.06671 0.17790 -0.02555 16 7 C 1S 0.36172 -0.01612 0.47418 0.35799 -0.05693 17 1PX -0.06839 0.12193 -0.06756 0.08940 0.16782 18 1PY -0.07876 0.00089 0.03323 0.05915 -0.02828 19 1PZ -0.05984 0.02521 -0.06049 0.12603 0.03894 20 8 H 1S 0.13931 -0.10281 0.14964 -0.19052 -0.10516 21 9 H 1S 0.12739 0.01850 0.22579 0.21281 0.00327 22 10 H 1S 0.16672 0.01914 0.17104 0.23365 0.01752 23 11 C 1S 0.28659 0.51705 0.02873 -0.10452 0.40879 24 1PX -0.06350 0.00045 -0.01064 -0.02564 0.12302 25 1PY -0.04259 -0.13564 0.11961 0.10979 0.25208 26 1PZ 0.01327 -0.00424 0.01534 0.06545 -0.00481 27 12 H 1S 0.11778 0.21954 0.04108 -0.00309 0.28831 28 13 H 1S 0.12333 0.20547 0.04565 -0.04627 0.27176 29 14 C 1S 0.27212 0.47962 -0.20250 -0.14866 -0.40697 30 1PX -0.02185 0.08745 0.03498 -0.07089 0.05834 31 1PY 0.07816 0.13601 0.04653 -0.04924 0.27722 32 1PZ 0.01250 -0.00361 -0.00670 0.05833 -0.00008 33 15 H 1S 0.11638 0.17898 -0.11458 -0.07039 -0.27189 34 16 H 1S 0.11084 0.19293 -0.11344 -0.03138 -0.29102 6 7 8 9 10 O O O O O Eigenvalues -- -0.65716 -0.61949 -0.58852 -0.53148 -0.51378 1 1 C 1S -0.27852 0.00710 0.01590 -0.01344 -0.03455 2 1PX 0.11797 -0.22157 -0.17324 -0.07430 -0.17685 3 1PY 0.12476 -0.23985 0.10851 0.32903 0.01782 4 1PZ 0.11266 -0.23808 -0.12969 -0.16197 -0.12760 5 2 C 1S 0.24232 0.05340 -0.00117 -0.00484 0.01411 6 1PX 0.10399 -0.12913 0.04684 0.21880 -0.02406 7 1PY -0.17524 -0.31384 -0.12782 -0.11617 -0.18870 8 1PZ 0.24259 -0.16625 0.15723 0.30615 0.10774 9 3 H 1S -0.25245 0.24938 0.12850 0.05289 0.13126 10 4 H 1S 0.23789 -0.15448 0.10805 0.24149 0.04880 11 5 H 1S 0.19633 0.25544 0.06522 0.02682 0.13095 12 6 C 1S 0.28084 -0.00682 0.03490 -0.02480 -0.00273 13 1PX -0.00945 -0.02180 -0.21103 -0.26581 -0.07905 14 1PY 0.18588 0.32290 0.04095 -0.21049 0.06863 15 1PZ -0.12313 -0.22253 -0.13999 -0.16691 -0.01623 16 7 C 1S -0.23790 0.06740 -0.01705 -0.00411 0.04369 17 1PX -0.17406 0.09925 0.10780 0.24981 -0.03366 18 1PY -0.05228 0.34095 0.06315 -0.02649 -0.07715 19 1PZ -0.26283 -0.14395 0.15602 0.29645 0.18250 20 8 H 1S 0.26414 0.23498 0.15032 0.04451 0.06095 21 9 H 1S -0.17984 0.27037 0.05339 0.04512 -0.05649 22 10 H 1S -0.24962 -0.14367 0.09899 0.22765 0.15954 23 11 C 1S 0.14667 -0.00356 -0.00187 -0.02165 0.02391 24 1PX 0.05791 0.02669 0.20583 -0.04617 -0.26513 25 1PY 0.07658 0.08179 -0.01876 0.22458 -0.47957 26 1PZ -0.07058 -0.13458 0.42718 -0.21093 -0.02144 27 12 H 1S 0.06837 -0.03112 0.28387 -0.06695 -0.23752 28 13 H 1S 0.13649 0.10917 -0.24131 0.19533 -0.17020 29 14 C 1S -0.14098 0.02629 -0.00443 -0.02164 0.01372 30 1PX 0.00286 -0.02246 0.17344 -0.16861 0.05521 31 1PY 0.10301 -0.09872 -0.10241 -0.15510 0.54594 32 1PZ 0.02707 -0.13803 0.42599 -0.22751 -0.04562 33 15 H 1S -0.11277 0.12840 -0.24235 0.20575 -0.15331 34 16 H 1S -0.08672 -0.01288 0.27950 -0.07323 -0.25831 11 12 13 14 15 O O O O O Eigenvalues -- -0.50189 -0.46242 -0.45997 -0.44016 -0.42910 1 1 C 1S 0.05525 -0.02884 -0.06210 0.04919 0.02088 2 1PX 0.08154 -0.08591 0.40660 0.09554 -0.13386 3 1PY -0.05123 -0.08001 0.00000 0.38436 0.03670 4 1PZ 0.19594 0.33662 -0.01334 0.17598 -0.13784 5 2 C 1S 0.05674 0.02968 0.04043 0.00542 -0.00859 6 1PX 0.05770 -0.28044 0.09013 -0.14761 0.12066 7 1PY 0.46057 0.09472 -0.06575 -0.28889 0.03076 8 1PZ 0.15405 -0.03915 -0.36798 -0.04258 0.23031 9 3 H 1S -0.10132 -0.14534 -0.24578 -0.21156 0.16585 10 4 H 1S 0.20100 -0.08661 -0.20758 -0.15443 0.18285 11 5 H 1S -0.32721 -0.00505 0.09368 0.26466 -0.07224 12 6 C 1S -0.06415 0.06763 0.03386 0.04537 -0.02013 13 1PX -0.16970 -0.31114 -0.02791 -0.15312 0.14405 14 1PY 0.09345 0.25180 -0.09232 -0.36851 -0.02713 15 1PZ -0.20064 0.09061 -0.34601 0.19853 0.13493 16 7 C 1S -0.04139 -0.03908 -0.03376 0.00707 0.00871 17 1PX 0.22113 -0.17902 0.29339 0.03279 -0.08841 18 1PY 0.42844 0.00689 -0.08021 0.34561 0.08625 19 1PZ -0.05107 0.37698 0.05805 -0.04630 -0.23203 20 8 H 1S 0.15545 0.20481 0.17268 -0.23776 -0.15196 21 9 H 1S 0.33845 -0.09860 0.01444 0.27868 0.05425 22 10 H 1S -0.14441 0.20734 0.08298 -0.17047 -0.18217 23 11 C 1S -0.01415 0.00763 -0.00890 -0.00110 0.00092 24 1PX -0.06480 0.31682 -0.12317 0.12736 0.15766 25 1PY -0.14685 -0.06613 0.00961 -0.14577 -0.05287 26 1PZ -0.05225 0.02017 0.32637 -0.04344 0.38090 27 12 H 1S -0.09848 0.15748 0.12962 -0.00354 0.28749 28 13 H 1S -0.02606 -0.04954 -0.21189 -0.03331 -0.28492 29 14 C 1S 0.02708 0.01007 -0.00684 0.00909 -0.00110 30 1PX 0.02520 0.13445 -0.25839 0.17660 -0.14705 31 1PY 0.15272 -0.07087 0.09975 0.05152 0.05259 32 1PZ 0.02928 -0.31892 -0.08587 -0.04285 -0.37479 33 15 H 1S -0.06925 0.19514 0.10019 -0.03109 0.27656 34 16 H 1S -0.03834 -0.12056 -0.16442 -0.01119 -0.28304 16 17 18 19 20 O O V V V Eigenvalues -- -0.33562 -0.31917 0.01408 0.03420 0.09794 1 1 C 1S -0.00370 -0.00301 0.00126 0.01764 -0.05116 2 1PX 0.38269 0.08168 -0.12703 -0.39484 0.28554 3 1PY -0.09352 -0.03476 -0.00031 0.10942 -0.09729 4 1PZ -0.38844 -0.03063 0.11379 0.34733 -0.28513 5 2 C 1S 0.06334 -0.00090 0.06986 0.00948 -0.03643 6 1PX 0.42729 -0.29110 0.46346 0.23161 -0.32684 7 1PY 0.01837 0.02050 -0.01263 -0.02285 0.01774 8 1PZ -0.18790 0.20861 -0.26370 -0.14324 0.16761 9 3 H 1S 0.04730 -0.02966 0.03305 0.00242 0.00561 10 4 H 1S 0.07040 0.05837 0.01352 -0.06505 0.01590 11 5 H 1S -0.04137 0.01468 -0.00538 0.00262 -0.02017 12 6 C 1S -0.00650 -0.00569 0.00834 -0.01646 0.05537 13 1PX 0.07786 0.35803 -0.29648 0.22807 -0.28920 14 1PY -0.00900 -0.16621 0.15187 -0.06808 0.10393 15 1PZ -0.01346 -0.38664 0.29149 -0.19643 0.30525 16 7 C 1S -0.01218 0.07953 0.07227 0.04630 0.05850 17 1PX -0.26186 0.27168 0.37852 0.10989 0.32560 18 1PY 0.17594 -0.22531 -0.25626 -0.09219 -0.21675 19 1PZ 0.21851 -0.14436 -0.26671 -0.07933 -0.19805 20 8 H 1S -0.03052 0.03727 0.02546 0.02175 0.00205 21 9 H 1S 0.02616 -0.02836 -0.01269 0.00415 0.02119 22 10 H 1S 0.06469 0.07725 -0.04031 0.06525 -0.01555 23 11 C 1S -0.03236 -0.08028 -0.01222 -0.08603 -0.06750 24 1PX 0.42180 0.18869 -0.01804 0.46866 0.33624 25 1PY -0.18139 -0.15012 -0.00506 -0.22816 -0.16571 26 1PZ -0.19950 -0.07617 0.00192 -0.21244 -0.15787 27 12 H 1S 0.03121 -0.04453 -0.06637 0.02535 -0.00578 28 13 H 1S 0.04332 -0.06642 -0.05383 0.01522 -0.00262 29 14 C 1S -0.06450 -0.02940 -0.05707 0.03720 0.04461 30 1PX 0.18706 0.50779 0.39322 -0.37978 -0.32803 31 1PY 0.03100 -0.10136 -0.06046 0.07128 0.05144 32 1PZ -0.04145 -0.21428 -0.16081 0.15217 0.13606 33 15 H 1S -0.07247 0.02549 -0.02511 -0.03923 -0.00462 34 16 H 1S -0.03967 0.02052 -0.02568 -0.04899 -0.00249 21 22 23 24 25 V V V V V Eigenvalues -- 0.18355 0.19413 0.20982 0.21064 0.21630 1 1 C 1S 0.16544 0.04157 0.02488 0.00700 -0.20326 2 1PX 0.15576 0.23736 -0.00074 -0.01750 -0.00064 3 1PY 0.54611 -0.17043 -0.01593 -0.03776 0.18010 4 1PZ -0.02318 0.29396 0.00512 0.00781 -0.06211 5 2 C 1S 0.02779 -0.12870 -0.01888 -0.03276 0.12809 6 1PX -0.03572 0.17262 -0.00414 -0.00206 0.03780 7 1PY 0.23074 -0.15387 -0.03840 -0.02101 0.39919 8 1PZ -0.00264 0.29614 -0.01555 -0.01093 0.08498 9 3 H 1S 0.11493 0.31775 -0.01782 -0.02329 0.15148 10 4 H 1S -0.08473 -0.20452 0.03366 0.03506 -0.27557 11 5 H 1S 0.24123 0.03394 -0.02517 0.00439 0.30066 12 6 C 1S -0.15031 0.08260 0.02451 0.01698 -0.27972 13 1PX 0.25201 0.29540 0.00717 0.00380 -0.13735 14 1PY 0.52160 -0.07226 0.01867 -0.03086 -0.08754 15 1PZ 0.06111 0.29397 0.00651 -0.00161 -0.09291 16 7 C 1S -0.03839 -0.14061 -0.02199 0.03000 0.16115 17 1PX 0.20064 0.22878 0.02346 0.01494 -0.25910 18 1PY 0.17623 -0.01152 0.03648 0.02580 -0.36132 19 1PZ 0.03736 0.32749 -0.01857 0.00892 0.04888 20 8 H 1S -0.09491 0.31893 -0.02147 0.00974 0.15691 21 9 H 1S -0.25383 0.06708 -0.02806 -0.05369 0.30048 22 10 H 1S 0.07103 -0.22986 0.04255 -0.01329 -0.27604 23 11 C 1S 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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 C 1S 1.12337 17 1PX 0.00000 0.98773 18 1PY 0.00000 0.00000 1.07974 19 1PZ 0.00000 0.00000 0.00000 1.06655 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86175 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 0.86590 22 10 H 1S 0.00000 0.85095 23 11 C 1S 0.00000 0.00000 1.11745 24 1PX 0.00000 0.00000 0.00000 1.02628 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01791 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 1.11498 27 12 H 1S 0.00000 0.86186 28 13 H 1S 0.00000 0.00000 0.85602 29 14 C 1S 0.00000 0.00000 0.00000 1.12009 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02196 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 1.02790 32 1PZ 0.00000 1.11718 33 15 H 1S 0.00000 0.00000 0.85526 34 16 H 1S 0.00000 0.00000 0.00000 0.86244 Gross orbital populations: 1 1 1 C 1S 1.10020 2 1PX 1.01892 3 1PY 0.97608 4 1PZ 1.04403 5 2 C 1S 1.12407 6 1PX 1.00873 7 1PY 1.07614 8 1PZ 1.07456 9 3 H 1S 0.86347 10 4 H 1S 0.84939 11 5 H 1S 0.86353 12 6 C 1S 1.10151 13 1PX 0.99416 14 1PY 1.01351 15 1PZ 1.05638 16 7 C 1S 1.12337 17 1PX 0.98773 18 1PY 1.07974 19 1PZ 1.06655 20 8 H 1S 0.86175 21 9 H 1S 0.86590 22 10 H 1S 0.85095 23 11 C 1S 1.11745 24 1PX 1.02628 25 1PY 1.01791 26 1PZ 1.11498 27 12 H 1S 0.86186 28 13 H 1S 0.85602 29 14 C 1S 1.12009 30 1PX 1.02196 31 1PY 1.02790 32 1PZ 1.11718 33 15 H 1S 0.85526 34 16 H 1S 0.86244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139229 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283501 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863474 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849390 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165559 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.257398 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865898 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850946 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.276614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856023 0.000000 0.000000 0.000000 14 C 0.000000 4.287124 0.000000 0.000000 15 H 0.000000 0.000000 0.855264 0.000000 16 H 0.000000 0.000000 0.000000 0.862443 Mulliken charges: 1 1 C -0.139229 2 C -0.283501 3 H 0.136526 4 H 0.150610 5 H 0.136470 6 C -0.165559 7 C -0.257398 8 H 0.138251 9 H 0.134102 10 H 0.149054 11 C -0.276614 12 H 0.138144 13 H 0.143977 14 C -0.287124 15 H 0.144736 16 H 0.137557 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002703 2 C 0.003578 6 C -0.027308 7 C 0.025758 11 C 0.005506 14 C -0.004831 APT charges: 1 1 C -0.139229 2 C -0.283501 3 H 0.136526 4 H 0.150610 5 H 0.136470 6 C -0.165559 7 C -0.257398 8 H 0.138251 9 H 0.134102 10 H 0.149054 11 C -0.276614 12 H 0.138144 13 H 0.143977 14 C -0.287124 15 H 0.144736 16 H 0.137557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002703 2 C 0.003578 6 C -0.027308 7 C 0.025758 11 C 0.005506 14 C -0.004831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5111 Y= -0.0692 Z= 0.1476 Tot= 0.5364 N-N= 1.440164602921D+02 E-N=-2.460657078633D+02 KE=-2.102818330357D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058426 -1.075669 2 O -0.954282 -0.972396 3 O -0.927130 -0.941481 4 O -0.805812 -0.818091 5 O -0.752068 -0.777624 6 O -0.657162 -0.680388 7 O -0.619491 -0.613028 8 O -0.588525 -0.586514 9 O -0.531475 -0.499829 10 O -0.513778 -0.492852 11 O -0.501895 -0.502104 12 O -0.462424 -0.466763 13 O -0.459971 -0.466959 14 O -0.440157 -0.447822 15 O -0.429102 -0.457786 16 O -0.335625 -0.362818 17 O -0.319169 -0.351967 18 V 0.014084 -0.262573 19 V 0.034197 -0.252263 20 V 0.097945 -0.218001 21 V 0.183554 -0.169776 22 V 0.194130 -0.190683 23 V 0.209820 -0.236967 24 V 0.210642 -0.152990 25 V 0.216301 -0.208656 26 V 0.218580 -0.175672 27 V 0.224321 -0.244342 28 V 0.228795 -0.243843 29 V 0.235058 -0.244773 30 V 0.237829 -0.191351 31 V 0.239752 -0.205939 32 V 0.244557 -0.208662 33 V 0.245009 -0.221142 34 V 0.249345 -0.209660 Total kinetic energy from orbitals=-2.102818330357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.452 1.897 59.360 8.061 -3.100 25.105 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 -0.000070706 -0.000026876 -0.000054991 2 6 0.002522401 -0.000074705 -0.000828099 3 1 -0.000006730 0.000023682 -0.000001896 4 1 0.000002281 -0.000005661 -0.000021023 5 1 0.000002318 0.000008739 -0.000022474 6 6 -0.000046933 0.000004432 -0.000052655 7 6 0.005524354 0.004222324 -0.002734442 8 1 0.000008381 -0.000022327 -0.000016028 9 1 0.000024386 0.000032792 -0.000005760 10 1 0.000019742 0.000009030 -0.000007100 11 6 -0.005371309 -0.004397224 0.002770809 12 1 -0.000027521 -0.000029750 0.000012941 13 1 -0.000018168 -0.000001845 0.000029808 14 6 -0.002531146 0.000268073 0.000934249 15 1 -0.000025610 -0.000004719 0.000001927 16 1 -0.000005740 -0.000005964 -0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524354 RMS 0.001620925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007111784 RMS 0.000831438 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 --- -0.08467 0.00175 0.00845 0.00999 0.01009 Eigenvalues --- 0.01720 0.01890 0.02310 0.02531 0.02725 Eigenvalues --- 0.02989 0.03131 0.03223 0.04085 0.04210 Eigenvalues --- 0.04335 0.04616 0.04851 0.05064 0.05838 Eigenvalues --- 0.05904 0.06238 0.07259 0.08914 0.10723 Eigenvalues --- 0.11028 0.12352 0.13223 0.25773 0.25901 Eigenvalues --- 0.25934 0.26096 0.26610 0.27259 0.27377 Eigenvalues --- 0.27594 0.27908 0.28115 0.40629 0.57091 Eigenvalues --- 0.58027 0.65034 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D21 1 0.60947 0.56825 -0.16559 0.16147 0.15491 R3 R14 D4 D24 R7 1 0.14869 -0.14658 -0.14127 0.14043 -0.13099 RFO step: Lambda0=4.388816741D-04 Lambda=-6.28294186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02304602 RMS(Int)= 0.00043201 Iteration 2 RMS(Cart)= 0.00035821 RMS(Int)= 0.00029971 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59214 0.00008 0.00000 0.01355 0.01360 2.60574 R2 2.06047 -0.00001 0.00000 -0.00100 -0.00100 2.05947 R3 2.67776 0.00010 0.00000 -0.01174 -0.01152 2.66624 R4 2.04830 0.00002 0.00000 0.00223 0.00223 2.05053 R5 2.04212 -0.00001 0.00000 0.00154 0.00154 2.04365 R6 4.15511 0.00295 0.00000 -0.13747 -0.13754 4.01758 R7 2.60500 -0.00012 0.00000 0.00427 0.00445 2.60945 R8 2.05825 -0.00002 0.00000 0.00058 0.00058 2.05883 R9 2.04777 0.00002 0.00000 -0.00260 -0.00260 2.04517 R10 2.05492 0.00000 0.00000 -0.00268 -0.00268 2.05224 R11 3.88878 0.00711 0.00000 0.07390 0.07381 3.96259 R12 2.05045 0.00000 0.00000 -0.00332 -0.00332 2.04713 R13 2.05098 0.00002 0.00000 -0.00289 -0.00289 2.04809 R14 2.60199 -0.00032 0.00000 0.00917 0.00895 2.61094 R15 2.04378 0.00000 0.00000 0.00233 0.00233 2.04611 R16 2.04239 0.00001 0.00000 0.00264 0.00264 2.04504 A1 2.09964 -0.00015 0.00000 -0.00271 -0.00279 2.09685 A2 2.11181 0.00025 0.00000 -0.00486 -0.00475 2.10706 A3 2.05879 -0.00008 0.00000 0.00649 0.00644 2.06523 A4 2.13782 -0.00006 0.00000 -0.00978 -0.01145 2.12637 A5 2.12108 0.00001 0.00000 -0.00771 -0.00786 2.11321 A6 1.71354 0.00048 0.00000 0.02641 0.02662 1.74016 A7 1.98087 -0.00001 0.00000 -0.00057 -0.00073 1.98014 A8 1.46906 0.00010 0.00000 0.04931 0.04959 1.51865 A9 1.79782 -0.00047 0.00000 -0.01840 -0.01841 1.77941 A10 2.10621 0.00005 0.00000 -0.00093 -0.00067 2.10554 A11 2.06227 -0.00007 0.00000 0.00411 0.00398 2.06625 A12 2.09940 0.00004 0.00000 -0.00242 -0.00254 2.09686 A13 2.10641 0.00006 0.00000 0.00304 0.00303 2.10944 A14 2.12012 -0.00004 0.00000 0.00272 0.00248 2.12261 A15 1.76583 -0.00023 0.00000 -0.01659 -0.01644 1.74939 A16 1.97478 -0.00001 0.00000 0.00270 0.00270 1.97748 A17 1.77139 0.00020 0.00000 0.00848 0.00839 1.77978 A18 1.54604 0.00001 0.00000 -0.01091 -0.01091 1.53513 A19 1.57275 0.00029 0.00000 -0.00460 -0.00441 1.56835 A20 1.59187 0.00026 0.00000 -0.01050 -0.01039 1.58148 A21 1.92308 -0.00061 0.00000 -0.00307 -0.00342 1.91966 A22 1.98790 -0.00002 0.00000 0.00366 0.00357 1.99147 A23 2.10553 0.00007 0.00000 0.00254 0.00254 2.10807 A24 2.10133 0.00001 0.00000 0.00194 0.00187 2.10320 A25 1.91211 0.00001 0.00000 0.00463 0.00442 1.91653 A26 1.52640 0.00002 0.00000 0.03800 0.03831 1.56471 A27 1.53391 -0.00002 0.00000 0.02570 0.02595 1.55985 A28 2.11783 -0.00008 0.00000 -0.00939 -0.01021 2.10762 A29 2.12238 0.00007 0.00000 -0.00985 -0.01036 2.11202 A30 1.99797 0.00000 0.00000 -0.00213 -0.00340 1.99458 D1 -2.79361 0.00002 0.00000 0.04955 0.04935 -2.74427 D2 0.01526 -0.00017 0.00000 -0.01779 -0.01772 -0.00246 D3 1.94891 -0.00040 0.00000 -0.02473 -0.02471 1.92419 D4 0.52366 -0.00009 0.00000 0.05620 0.05589 0.57955 D5 -2.95065 -0.00028 0.00000 -0.01115 -0.01117 -2.96182 D6 -1.01701 -0.00051 0.00000 -0.01809 -0.01817 -1.03517 D7 0.01988 -0.00024 0.00000 -0.01405 -0.01412 0.00576 D8 2.97490 -0.00013 0.00000 -0.00971 -0.00968 2.96522 D9 -2.95003 -0.00034 0.00000 -0.00669 -0.00681 -2.95684 D10 0.00499 -0.00023 0.00000 -0.00235 -0.00237 0.00263 D11 0.88551 -0.00014 0.00000 0.01399 0.01434 0.89985 D12 -1.25188 -0.00006 0.00000 0.00836 0.00884 -1.24304 D13 3.03077 -0.00006 0.00000 0.01450 0.01469 3.04546 D14 -1.24482 -0.00007 0.00000 0.01947 0.01894 -1.22588 D15 2.90098 0.00000 0.00000 0.01383 0.01344 2.91442 D16 0.90044 0.00000 0.00000 0.01997 0.01929 0.91973 D17 3.06941 -0.00010 0.00000 0.00956 0.00957 3.07898 D18 0.93202 -0.00002 0.00000 0.00393 0.00408 0.93610 D19 -1.06851 -0.00002 0.00000 0.01007 0.00993 -1.05859 D20 3.00139 0.00000 0.00000 -0.02439 -0.02431 2.97708 D21 -0.59290 0.00004 0.00000 -0.00159 -0.00152 -0.59442 D22 1.06938 -0.00011 0.00000 -0.02448 -0.02437 1.04501 D23 0.05033 -0.00010 0.00000 -0.02953 -0.02953 0.02080 D24 2.73923 -0.00006 0.00000 -0.00672 -0.00675 2.73248 D25 -1.88169 -0.00021 0.00000 -0.02962 -0.02959 -1.91127 D26 -3.07929 0.00005 0.00000 0.01569 0.01564 -3.06365 D27 1.21585 0.00006 0.00000 0.01225 0.01221 1.22806 D28 -0.93368 0.00010 0.00000 0.01569 0.01568 -0.91800 D29 1.02532 -0.00001 0.00000 0.01553 0.01552 1.04084 D30 -0.96273 0.00000 0.00000 0.01209 0.01209 -0.95063 D31 -3.11226 0.00004 0.00000 0.01553 0.01556 -3.09669 D32 -0.95287 -0.00002 0.00000 0.01455 0.01461 -0.93826 D33 -2.94092 0.00000 0.00000 0.01112 0.01119 -2.92973 D34 1.19274 0.00004 0.00000 0.01456 0.01466 1.20739 D35 0.02429 -0.00003 0.00000 -0.01411 -0.01418 0.01011 D36 1.75698 -0.00002 0.00000 0.03250 0.03226 1.78924 D37 -1.71998 -0.00004 0.00000 -0.04516 -0.04507 -1.76506 D38 1.81707 -0.00005 0.00000 -0.02078 -0.02084 1.79622 D39 -2.73343 -0.00005 0.00000 0.02582 0.02560 -2.70783 D40 0.07280 -0.00006 0.00000 -0.05184 -0.05174 0.02106 D41 -1.79061 0.00007 0.00000 0.00037 0.00042 -1.79019 D42 -0.05792 0.00007 0.00000 0.04698 0.04686 -0.01106 D43 2.74831 0.00005 0.00000 -0.03068 -0.03048 2.71783 Item Value Threshold Converged? Maximum Force 0.007112 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.090550 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-1.094006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419160 -0.271438 0.296022 2 6 0 0.812681 -1.227996 -0.490452 3 1 0 2.133536 -0.567056 1.064131 4 1 0 0.399217 -0.989619 -1.464954 5 1 0 1.034361 -2.278693 -0.362246 6 6 0 0.973147 1.066972 0.275990 7 6 0 -0.084798 1.444232 -0.527258 8 1 0 1.361725 1.753740 1.027212 9 1 0 -0.527860 2.427444 -0.436313 10 1 0 -0.257334 0.983163 -1.495263 11 6 0 -1.596305 0.212833 0.244789 12 1 0 -2.274018 0.568599 -0.521803 13 1 0 -1.618470 0.793797 1.159460 14 6 0 -1.172757 -1.102213 0.259308 15 1 0 -0.847403 -1.569025 1.180497 16 1 0 -1.492532 -1.799400 -0.504106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378899 0.000000 3 H 1.089823 2.144349 0.000000 4 H 2.158032 1.085094 3.095592 0.000000 5 H 2.147198 1.081455 2.484439 1.811376 0.000000 6 C 1.410911 2.424884 2.153537 2.754968 3.406548 7 C 2.425531 2.819153 3.390989 2.652767 3.891005 8 H 2.153899 3.390502 2.446047 3.829273 4.277648 9 H 3.407516 3.893870 4.278013 3.686990 4.959208 10 H 2.755605 2.654015 3.830136 2.079386 3.686721 11 C 3.054533 2.901685 3.897597 2.889848 3.673771 12 H 3.874799 3.571617 4.819900 3.234774 4.367826 13 H 3.332784 3.566560 3.992313 3.760210 4.335124 14 C 2.722052 2.126011 3.444664 2.335992 2.577169 15 H 2.757415 2.379969 3.146980 2.981306 2.534703 16 H 3.384202 2.375015 4.138407 2.271055 2.575856 6 7 8 9 10 6 C 0.000000 7 C 1.380862 0.000000 8 H 1.089485 2.145833 0.000000 9 H 2.147389 1.082257 2.483206 0.000000 10 H 2.158343 1.085996 3.094838 1.811218 0.000000 11 C 2.707879 2.096915 3.425861 2.551465 2.326807 12 H 3.380670 2.357848 4.125850 2.551800 2.277390 13 H 2.751658 2.370702 3.133775 2.530755 2.989332 14 C 3.051319 2.878667 3.894836 3.654896 2.874946 15 H 3.328817 3.546507 3.993058 4.322956 3.744535 16 H 3.860598 3.536015 4.807965 4.336059 3.201682 11 12 13 14 15 11 C 0.000000 12 H 1.083295 0.000000 13 H 1.083805 1.818544 0.000000 14 C 1.381648 2.148144 2.145645 0.000000 15 H 2.147423 3.082611 2.485542 1.082755 0.000000 16 H 2.149581 2.493683 3.083502 1.082186 1.818558 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 -1.308066 -0.617978 -0.286347 2 6 0 -0.482340 -1.386253 0.506931 3 1 0 -1.928946 -1.089443 -1.047888 4 1 0 -0.138449 -1.042282 1.476906 5 1 0 -0.437847 -2.460511 0.390595 6 6 0 -1.206499 0.789267 -0.282225 7 6 0 -0.272795 1.425097 0.511938 8 1 0 -1.754350 1.350348 -1.038549 9 1 0 -0.086577 2.486208 0.408749 10 1 0 0.010426 1.031756 1.483770 11 6 0 1.494385 0.596701 -0.254800 12 1 0 2.064875 1.117372 0.504785 13 1 0 1.370325 1.154903 -1.175481 14 6 0 1.408826 -0.782295 -0.253759 15 1 0 1.206868 -1.325248 -1.168512 16 1 0 1.892608 -1.370332 0.515198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034034 3.8714777 2.4586555 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 144.0875009864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\rxn1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992276 0.005382 -0.001823 -0.123917 Ang= 14.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112870624094 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000279845 0.000974252 0.000559143 2 6 -0.001473995 -0.000474107 0.000053714 3 1 0.000056106 0.000026089 -0.000046916 4 1 0.000116521 -0.000029580 -0.000199773 5 1 0.000240388 -0.000076625 -0.000121261 6 6 0.000428311 -0.000535510 0.000273808 7 6 -0.000440174 -0.000043297 -0.000152154 8 1 0.000046711 0.000021113 -0.000041079 9 1 0.000024119 0.000029711 0.000018083 10 1 0.000067356 0.000057089 -0.000077306 11 6 -0.000250847 0.001093232 -0.000071942 12 1 -0.000089555 -0.000024068 -0.000015046 13 1 -0.000079027 0.000005112 0.000063347 14 6 0.001460878 -0.000840274 -0.000424765 15 1 -0.000125084 -0.000071461 0.000175098 16 1 -0.000261553 -0.000111677 0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473995 RMS 0.000435374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069057 RMS 0.000187453 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 --- -0.08771 0.00193 0.00830 0.00999 0.01006 Eigenvalues --- 0.01721 0.01891 0.02309 0.02533 0.02725 Eigenvalues --- 0.02986 0.03127 0.03225 0.04090 0.04210 Eigenvalues --- 0.04334 0.04614 0.04850 0.05062 0.05836 Eigenvalues --- 0.05902 0.06237 0.07265 0.08898 0.10720 Eigenvalues --- 0.11028 0.12343 0.13223 0.25772 0.25901 Eigenvalues --- 0.25934 0.26096 0.26609 0.27259 0.27377 Eigenvalues --- 0.27594 0.27908 0.28115 0.40554 0.57079 Eigenvalues --- 0.58022 0.64959 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D21 1 -0.59062 -0.58484 0.16574 -0.16300 -0.15153 R3 R14 D4 D24 R7 1 -0.15019 0.14899 0.14540 -0.13910 0.13184 RFO step: Lambda0=1.118770549D-05 Lambda=-2.70540041D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503255 RMS(Int)= 0.00002048 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60574 0.00091 0.00000 0.00137 0.00138 2.60712 R2 2.05947 0.00000 0.00000 -0.00024 -0.00024 2.05922 R3 2.66624 -0.00041 0.00000 0.00048 0.00048 2.66672 R4 2.05053 0.00013 0.00000 0.00072 0.00072 2.05125 R5 2.04365 0.00011 0.00000 0.00077 0.00077 2.04442 R6 4.01758 -0.00064 0.00000 -0.01680 -0.01681 4.00077 R7 2.60945 0.00045 0.00000 -0.00197 -0.00197 2.60748 R8 2.05883 0.00000 0.00000 0.00031 0.00031 2.05914 R9 2.04517 0.00002 0.00000 -0.00064 -0.00064 2.04453 R10 2.05224 0.00003 0.00000 -0.00079 -0.00079 2.05144 R11 3.96259 -0.00012 0.00000 0.02950 0.02950 3.99210 R12 2.04713 0.00006 0.00000 -0.00090 -0.00090 2.04623 R13 2.04809 0.00006 0.00000 -0.00084 -0.00084 2.04725 R14 2.61094 0.00107 0.00000 -0.00003 -0.00004 2.61090 R15 2.04611 0.00014 0.00000 0.00093 0.00093 2.04704 R16 2.04504 0.00014 0.00000 0.00099 0.00099 2.04603 A1 2.09685 0.00001 0.00000 -0.00003 -0.00003 2.09682 A2 2.10706 0.00001 0.00000 0.00003 0.00005 2.10711 A3 2.06523 -0.00001 0.00000 0.00007 0.00006 2.06529 A4 2.12637 -0.00002 0.00000 -0.00072 -0.00074 2.12563 A5 2.11321 -0.00004 0.00000 -0.00194 -0.00196 2.11125 A6 1.74016 0.00002 0.00000 0.00328 0.00328 1.74344 A7 1.98014 -0.00003 0.00000 -0.00133 -0.00135 1.97879 A8 1.51865 0.00011 0.00000 0.00458 0.00458 1.52323 A9 1.77941 0.00012 0.00000 0.00276 0.00277 1.78217 A10 2.10554 0.00005 0.00000 0.00118 0.00119 2.10673 A11 2.06625 -0.00003 0.00000 -0.00077 -0.00078 2.06547 A12 2.09686 -0.00001 0.00000 0.00005 0.00005 2.09691 A13 2.10944 -0.00002 0.00000 0.00173 0.00172 2.11115 A14 2.12261 -0.00001 0.00000 0.00228 0.00223 2.12484 A15 1.74939 0.00001 0.00000 -0.00487 -0.00486 1.74453 A16 1.97748 0.00000 0.00000 0.00114 0.00112 1.97860 A17 1.77978 0.00002 0.00000 0.00063 0.00064 1.78042 A18 1.53513 0.00005 0.00000 -0.00845 -0.00845 1.52668 A19 1.56835 0.00011 0.00000 -0.00431 -0.00430 1.56405 A20 1.58148 0.00005 0.00000 -0.00789 -0.00787 1.57360 A21 1.91966 -0.00011 0.00000 -0.00188 -0.00189 1.91777 A22 1.99147 0.00000 0.00000 0.00155 0.00150 1.99297 A23 2.10807 -0.00001 0.00000 0.00205 0.00203 2.11010 A24 2.10320 0.00000 0.00000 0.00230 0.00227 2.10546 A25 1.91653 0.00001 0.00000 0.00164 0.00162 1.91815 A26 1.56471 0.00010 0.00000 0.00538 0.00539 1.57010 A27 1.55985 0.00008 0.00000 0.00363 0.00364 1.56350 A28 2.10762 -0.00006 0.00000 -0.00151 -0.00153 2.10609 A29 2.11202 -0.00002 0.00000 -0.00171 -0.00172 2.11030 A30 1.99458 0.00001 0.00000 -0.00093 -0.00096 1.99362 D1 -2.74427 0.00014 0.00000 0.00382 0.00382 -2.74044 D2 -0.00246 -0.00015 0.00000 -0.00850 -0.00850 -0.01095 D3 1.92419 0.00000 0.00000 -0.00356 -0.00356 1.92063 D4 0.57955 0.00008 0.00000 0.00333 0.00332 0.58288 D5 -2.96182 -0.00020 0.00000 -0.00900 -0.00899 -2.97082 D6 -1.03517 -0.00006 0.00000 -0.00406 -0.00406 -1.03923 D7 0.00576 -0.00004 0.00000 -0.00508 -0.00508 0.00068 D8 2.96522 0.00001 0.00000 -0.00220 -0.00220 2.96302 D9 -2.95684 -0.00010 0.00000 -0.00556 -0.00556 -2.96240 D10 0.00263 -0.00005 0.00000 -0.00268 -0.00268 -0.00005 D11 0.89985 -0.00003 0.00000 0.00585 0.00586 0.90571 D12 -1.24304 -0.00001 0.00000 0.00484 0.00485 -1.23819 D13 3.04546 -0.00002 0.00000 0.00589 0.00589 3.05135 D14 -1.22588 -0.00003 0.00000 0.00566 0.00566 -1.22022 D15 2.91442 -0.00001 0.00000 0.00465 0.00465 2.91907 D16 0.91973 -0.00002 0.00000 0.00570 0.00570 0.92543 D17 3.07898 -0.00003 0.00000 0.00597 0.00598 3.08496 D18 0.93610 0.00000 0.00000 0.00496 0.00496 0.94106 D19 -1.05859 -0.00001 0.00000 0.00601 0.00601 -1.05258 D20 2.97708 0.00004 0.00000 -0.00501 -0.00501 2.97207 D21 -0.59442 -0.00005 0.00000 0.00958 0.00959 -0.58483 D22 1.04501 0.00001 0.00000 -0.00308 -0.00308 1.04193 D23 0.02080 -0.00001 0.00000 -0.00785 -0.00786 0.01294 D24 2.73248 -0.00010 0.00000 0.00673 0.00674 2.73923 D25 -1.91127 -0.00004 0.00000 -0.00592 -0.00593 -1.91720 D26 -3.06365 0.00000 0.00000 0.00636 0.00635 -3.05730 D27 1.22806 0.00000 0.00000 0.00487 0.00486 1.23292 D28 -0.91800 0.00001 0.00000 0.00630 0.00628 -0.91172 D29 1.04084 0.00001 0.00000 0.00611 0.00612 1.04696 D30 -0.95063 0.00001 0.00000 0.00463 0.00463 -0.94601 D31 -3.09669 0.00002 0.00000 0.00605 0.00605 -3.09065 D32 -0.93826 0.00000 0.00000 0.00674 0.00675 -0.93151 D33 -2.92973 0.00000 0.00000 0.00525 0.00526 -2.92447 D34 1.20739 0.00001 0.00000 0.00668 0.00668 1.21407 D35 0.01011 -0.00005 0.00000 -0.00682 -0.00681 0.00329 D36 1.78924 0.00005 0.00000 0.00036 0.00035 1.78959 D37 -1.76506 -0.00015 0.00000 -0.01170 -0.01169 -1.77675 D38 1.79622 0.00001 0.00000 -0.01254 -0.01255 1.78367 D39 -2.70783 0.00011 0.00000 -0.00537 -0.00538 -2.71321 D40 0.02106 -0.00009 0.00000 -0.01742 -0.01742 0.00364 D41 -1.79019 -0.00003 0.00000 0.00330 0.00331 -1.78687 D42 -0.01106 0.00006 0.00000 0.01048 0.01048 -0.00057 D43 2.71783 -0.00013 0.00000 -0.00158 -0.00156 2.71627 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.014616 0.001800 NO RMS Displacement 0.005036 0.001200 NO Predicted change in Energy=-7.977676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416810 -0.270951 0.296143 2 6 0 0.806105 -1.226505 -0.489562 3 1 0 2.131658 -0.568362 1.062937 4 1 0 0.394751 -0.987059 -1.465117 5 1 0 1.032501 -2.277086 -0.365268 6 6 0 0.974652 1.069011 0.276315 7 6 0 -0.078517 1.451608 -0.528891 8 1 0 1.365257 1.753830 1.028501 9 1 0 -0.522221 2.433935 -0.435569 10 1 0 -0.256735 0.988664 -1.494499 11 6 0 -1.600187 0.206695 0.244079 12 1 0 -2.272199 0.561580 -0.527251 13 1 0 -1.621067 0.792676 1.155044 14 6 0 -1.169782 -1.106071 0.261140 15 1 0 -0.846133 -1.569491 1.185217 16 1 0 -1.492541 -1.807135 -0.498203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379628 0.000000 3 H 1.089694 2.144877 0.000000 4 H 2.158576 1.085474 3.095676 0.000000 5 H 2.147029 1.081861 2.483476 1.811232 0.000000 6 C 1.411168 2.425772 2.153700 2.756137 3.407541 7 C 2.425674 2.820708 3.391027 2.654731 3.894136 8 H 2.153775 3.391100 2.445634 3.830468 4.278037 9 H 3.407588 3.894379 4.278128 3.688361 4.961433 10 H 2.755682 2.654525 3.830043 2.080571 3.688145 11 C 3.055016 2.895260 3.898449 2.885511 3.670356 12 H 3.870383 3.560143 4.816577 3.223429 4.359507 13 H 3.331323 3.559913 3.992975 3.754493 4.333152 14 C 2.718291 2.117117 3.439697 2.332785 2.571713 15 H 2.756369 2.377481 3.143955 2.983838 2.536525 16 H 3.384548 2.370860 4.136004 2.273613 2.571840 6 7 8 9 10 6 C 0.000000 7 C 1.379820 0.000000 8 H 1.089648 2.145063 0.000000 9 H 2.147191 1.081919 2.483671 0.000000 10 H 2.158369 1.085578 3.095460 1.811249 0.000000 11 C 2.715589 2.112526 3.435521 2.566034 2.332164 12 H 3.383082 2.367359 4.131938 2.564476 2.275975 13 H 2.754321 2.376823 3.139740 2.535990 2.986618 14 C 3.054474 2.890801 3.897987 3.665568 2.881638 15 H 3.332125 3.557308 3.994905 4.331200 3.751323 16 H 3.867704 3.552437 4.814385 4.351105 3.215013 11 12 13 14 15 11 C 0.000000 12 H 1.082817 0.000000 13 H 1.083359 1.818651 0.000000 14 C 1.381628 2.148940 2.146617 0.000000 15 H 2.146899 3.083452 2.486216 1.083247 0.000000 16 H 2.148972 2.493897 3.083628 1.082712 1.818851 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 -1.269547 -0.689531 -0.285531 2 6 0 -0.398909 -1.406761 0.508790 3 1 0 -1.862774 -1.198248 -1.044953 4 1 0 -0.077469 -1.041781 1.479213 5 1 0 -0.299105 -2.478361 0.398620 6 6 0 -1.250697 0.721511 -0.284485 7 6 0 -0.360372 1.413683 0.510575 8 1 0 -1.829983 1.247166 -1.043068 9 1 0 -0.232649 2.482626 0.402887 10 1 0 -0.050112 1.038609 1.480904 11 6 0 1.464306 0.673634 -0.254700 12 1 0 1.999403 1.224345 0.508766 13 1 0 1.307003 1.226621 -1.172920 14 6 0 1.448491 -0.707903 -0.253375 15 1 0 1.278097 -1.259425 -1.170007 16 1 0 1.967962 -1.269350 0.512910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991210 3.8662572 2.4555752 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 144.0481455958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\rxn1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.001055 0.000224 -0.027825 Ang= 3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860637839 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 0.000002608 -0.000038017 -0.000028778 2 6 0.000040152 0.000064628 0.000010919 3 1 -0.000007956 -0.000002113 0.000007517 4 1 0.000012752 0.000006217 -0.000016987 5 1 -0.000017672 -0.000007956 0.000000162 6 6 -0.000002751 0.000011228 -0.000005261 7 6 0.000079534 0.000047409 -0.000008499 8 1 0.000001583 0.000000160 -0.000000470 9 1 0.000021504 0.000037215 -0.000005823 10 1 -0.000006803 0.000000435 -0.000026132 11 6 -0.000083115 -0.000035001 0.000032053 12 1 -0.000018874 -0.000001927 -0.000024881 13 1 -0.000006920 0.000013755 0.000021548 14 6 -0.000007244 -0.000062226 0.000029887 15 1 -0.000000899 -0.000011226 0.000009559 16 1 -0.000005900 -0.000022581 0.000005184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083115 RMS 0.000027781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134844 RMS 0.000020106 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08820 0.00181 0.00765 0.01001 0.01007 Eigenvalues --- 0.01721 0.01891 0.02309 0.02542 0.02725 Eigenvalues --- 0.02985 0.03123 0.03224 0.04090 0.04211 Eigenvalues --- 0.04334 0.04613 0.04849 0.05062 0.05833 Eigenvalues --- 0.05900 0.06237 0.07240 0.08887 0.10719 Eigenvalues --- 0.11028 0.12336 0.13222 0.25772 0.25901 Eigenvalues --- 0.25934 0.26096 0.26608 0.27259 0.27374 Eigenvalues --- 0.27592 0.27908 0.28114 0.40544 0.57078 Eigenvalues --- 0.58001 0.64949 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D21 1 0.59824 0.57855 -0.16584 0.16173 0.15312 R3 R14 D4 D24 R7 1 0.15016 -0.14855 -0.14301 0.14009 -0.13234 RFO step: Lambda0=8.741515160D-08 Lambda=-1.01977465D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180476 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60712 -0.00003 0.00000 0.00026 0.00026 2.60738 R2 2.05922 0.00000 0.00000 -0.00005 -0.00005 2.05917 R3 2.66672 0.00001 0.00000 -0.00012 -0.00012 2.66660 R4 2.05125 0.00001 0.00000 0.00017 0.00017 2.05142 R5 2.04442 0.00000 0.00000 0.00010 0.00010 2.04452 R6 4.00077 0.00004 0.00000 -0.00456 -0.00456 3.99621 R7 2.60748 -0.00001 0.00000 -0.00007 -0.00007 2.60741 R8 2.05914 0.00000 0.00000 0.00004 0.00004 2.05917 R9 2.04453 0.00002 0.00000 0.00002 0.00002 2.04455 R10 2.05144 0.00002 0.00000 -0.00002 -0.00002 2.05143 R11 3.99210 0.00013 0.00000 0.00398 0.00398 3.99608 R12 2.04623 0.00003 0.00000 -0.00002 -0.00002 2.04620 R13 2.04725 0.00003 0.00000 -0.00004 -0.00004 2.04721 R14 2.61090 0.00007 0.00000 0.00026 0.00026 2.61116 R15 2.04704 0.00001 0.00000 0.00016 0.00016 2.04720 R16 2.04603 0.00001 0.00000 0.00015 0.00015 2.04618 A1 2.09682 0.00000 0.00000 0.00005 0.00005 2.09687 A2 2.10711 0.00001 0.00000 -0.00031 -0.00031 2.10680 A3 2.06529 0.00000 0.00000 0.00018 0.00018 2.06547 A4 2.12563 0.00000 0.00000 -0.00048 -0.00048 2.12515 A5 2.11125 0.00000 0.00000 -0.00006 -0.00006 2.11119 A6 1.74344 0.00002 0.00000 0.00052 0.00052 1.74396 A7 1.97879 0.00000 0.00000 -0.00015 -0.00015 1.97865 A8 1.52323 0.00002 0.00000 0.00238 0.00238 1.52561 A9 1.78217 -0.00004 0.00000 -0.00111 -0.00111 1.78106 A10 2.10673 0.00000 0.00000 0.00009 0.00009 2.10681 A11 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06547 A12 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A13 2.11115 -0.00001 0.00000 -0.00004 -0.00004 2.11111 A14 2.12484 0.00000 0.00000 0.00036 0.00035 2.12519 A15 1.74453 -0.00001 0.00000 -0.00051 -0.00051 1.74402 A16 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A17 1.78042 0.00003 0.00000 0.00098 0.00098 1.78140 A18 1.52668 0.00000 0.00000 -0.00126 -0.00126 1.52542 A19 1.56405 0.00001 0.00000 0.00000 0.00000 1.56405 A20 1.57360 0.00000 0.00000 -0.00147 -0.00147 1.57213 A21 1.91777 -0.00001 0.00000 0.00018 0.00018 1.91796 A22 1.99297 0.00000 0.00000 0.00027 0.00027 1.99324 A23 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A24 2.10546 0.00000 0.00000 0.00025 0.00025 2.10571 A25 1.91815 -0.00003 0.00000 -0.00033 -0.00033 1.91782 A26 1.57010 0.00001 0.00000 0.00213 0.00213 1.57223 A27 1.56350 0.00001 0.00000 0.00038 0.00038 1.56388 A28 2.10609 0.00001 0.00000 -0.00035 -0.00035 2.10574 A29 2.11030 0.00000 0.00000 -0.00012 -0.00012 2.11018 A30 1.99362 -0.00001 0.00000 -0.00040 -0.00040 1.99322 D1 -2.74044 0.00001 0.00000 0.00094 0.00094 -2.73950 D2 -0.01095 0.00000 0.00000 -0.00110 -0.00110 -0.01205 D3 1.92063 -0.00003 0.00000 -0.00213 -0.00213 1.91850 D4 0.58288 0.00001 0.00000 0.00146 0.00146 0.58434 D5 -2.97082 0.00000 0.00000 -0.00057 -0.00057 -2.97139 D6 -1.03923 -0.00003 0.00000 -0.00161 -0.00161 -1.04084 D7 0.00068 0.00000 0.00000 -0.00055 -0.00055 0.00012 D8 2.96302 0.00000 0.00000 -0.00035 -0.00035 2.96267 D9 -2.96240 0.00000 0.00000 -0.00003 -0.00003 -2.96243 D10 -0.00005 0.00000 0.00000 0.00018 0.00018 0.00012 D11 0.90571 0.00001 0.00000 0.00328 0.00328 0.90899 D12 -1.23819 0.00000 0.00000 0.00283 0.00283 -1.23536 D13 3.05135 0.00001 0.00000 0.00324 0.00324 3.05460 D14 -1.22022 0.00000 0.00000 0.00332 0.00332 -1.21690 D15 2.91907 0.00000 0.00000 0.00287 0.00287 2.92194 D16 0.92543 0.00001 0.00000 0.00329 0.00328 0.92871 D17 3.08496 0.00000 0.00000 0.00301 0.00301 3.08797 D18 0.94106 0.00000 0.00000 0.00256 0.00256 0.94362 D19 -1.05258 0.00001 0.00000 0.00297 0.00297 -1.04960 D20 2.97207 0.00002 0.00000 -0.00046 -0.00046 2.97161 D21 -0.58483 0.00000 0.00000 0.00046 0.00046 -0.58437 D22 1.04193 0.00000 0.00000 -0.00129 -0.00129 1.04063 D23 0.01294 0.00002 0.00000 -0.00067 -0.00067 0.01227 D24 2.73923 -0.00001 0.00000 0.00024 0.00024 2.73947 D25 -1.91720 -0.00001 0.00000 -0.00151 -0.00151 -1.91871 D26 -3.05730 0.00001 0.00000 0.00291 0.00291 -3.05439 D27 1.23292 0.00000 0.00000 0.00263 0.00263 1.23555 D28 -0.91172 0.00001 0.00000 0.00295 0.00295 -0.90877 D29 1.04696 0.00001 0.00000 0.00279 0.00279 1.04975 D30 -0.94601 0.00001 0.00000 0.00251 0.00251 -0.94349 D31 -3.09065 0.00001 0.00000 0.00283 0.00283 -3.08781 D32 -0.93151 0.00001 0.00000 0.00301 0.00301 -0.92849 D33 -2.92447 0.00000 0.00000 0.00273 0.00273 -2.92174 D34 1.21407 0.00001 0.00000 0.00306 0.00306 1.21713 D35 0.00329 0.00000 0.00000 -0.00339 -0.00339 -0.00010 D36 1.78959 0.00000 0.00000 -0.00110 -0.00110 1.78850 D37 -1.77675 0.00000 0.00000 -0.00359 -0.00359 -1.78034 D38 1.78367 0.00000 0.00000 -0.00327 -0.00327 1.78040 D39 -2.71321 0.00000 0.00000 -0.00097 -0.00097 -2.71418 D40 0.00364 0.00000 0.00000 -0.00347 -0.00347 0.00017 D41 -1.78687 0.00000 0.00000 -0.00178 -0.00178 -1.78865 D42 -0.00057 0.00000 0.00000 0.00052 0.00052 -0.00006 D43 2.71627 0.00000 0.00000 -0.00198 -0.00198 2.71430 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005463 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-4.661829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416301 -0.270994 0.295945 2 6 0 0.804313 -1.225738 -0.489982 3 1 0 2.130785 -0.569377 1.062664 4 1 0 0.394115 -0.985278 -1.465873 5 1 0 1.030193 -2.276582 -0.366501 6 6 0 0.975138 1.069234 0.276534 7 6 0 -0.077556 1.452998 -0.528676 8 1 0 1.366248 1.753540 1.028951 9 1 0 -0.520750 2.435501 -0.434692 10 1 0 -0.256514 0.990552 -1.494375 11 6 0 -1.600506 0.205384 0.243174 12 1 0 -2.271529 0.558734 -0.529702 13 1 0 -1.622553 0.792814 1.153154 14 6 0 -1.168503 -1.106974 0.262253 15 1 0 -0.845180 -1.568569 1.187453 16 1 0 -1.491651 -1.809905 -0.495312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379764 0.000000 3 H 1.089668 2.145005 0.000000 4 H 2.158488 1.085563 3.095561 0.000000 5 H 2.147160 1.081916 2.483619 1.811264 0.000000 6 C 1.411104 2.425619 2.153733 2.755829 3.407493 7 C 2.425646 2.820428 3.391037 2.654431 3.893992 8 H 2.153727 3.391022 2.445731 3.830185 4.278095 9 H 3.407508 3.894037 4.278084 3.688095 4.961229 10 H 2.755914 2.654450 3.830278 2.080394 3.688073 11 C 3.054644 2.892885 3.897993 2.883926 3.667756 12 H 3.869139 3.556223 4.815457 3.219634 4.355114 13 H 3.331836 3.558670 3.993908 3.753380 4.332159 14 C 2.716838 2.114702 3.437290 2.333024 2.568575 15 H 2.755500 2.377424 3.141707 2.986003 2.536351 16 H 3.383862 2.369120 4.133792 2.275546 2.567894 6 7 8 9 10 6 C 0.000000 7 C 1.379783 0.000000 8 H 1.089667 2.145017 0.000000 9 H 2.147140 1.081927 2.483563 0.000000 10 H 2.158536 1.085568 3.095591 1.811250 0.000000 11 C 2.716853 2.114633 3.437422 2.568813 2.332784 12 H 3.384002 2.369226 4.134052 2.568367 2.275378 13 H 2.755516 2.377270 3.141871 2.536462 2.985728 14 C 3.054714 2.892955 3.898118 3.668029 2.883935 15 H 3.331866 3.558681 3.993989 4.332342 3.753376 16 H 3.869138 3.556306 4.815507 4.355432 3.219666 11 12 13 14 15 11 C 0.000000 12 H 1.082804 0.000000 13 H 1.083339 1.818781 0.000000 14 C 1.381764 2.149056 2.146872 0.000000 15 H 2.146879 3.083587 2.486286 1.083330 0.000000 16 H 2.149092 2.493961 3.083621 1.082793 1.818754 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 -1.260013 -0.705869 -0.285107 2 6 0 -0.379283 -1.410278 0.509796 3 1 0 -1.845922 -1.223345 -1.044255 4 1 0 -0.064063 -1.040144 1.480406 5 1 0 -0.265081 -2.480627 0.400925 6 6 0 -1.260398 0.705234 -0.285105 7 6 0 -0.379951 1.410150 0.509695 8 1 0 -1.846684 1.222385 -1.044182 9 1 0 -0.266564 2.480602 0.400876 10 1 0 -0.064399 1.040250 1.480292 11 6 0 1.456240 0.691215 -0.253983 12 1 0 1.983676 1.247379 0.510843 13 1 0 1.292536 1.243473 -1.171499 14 6 0 1.456604 -0.690549 -0.254056 15 1 0 1.293142 -1.242813 -1.171600 16 1 0 1.984174 -1.246581 0.510757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992111 3.8663181 2.4557683 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 144.0478400201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\rxn1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000274 0.000021 -0.006430 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185735 A.U. after 13 cycles NFock= 12 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 0.000004936 0.000023190 0.000011362 2 6 -0.000032397 -0.000015733 0.000005489 3 1 0.000002111 0.000001177 -0.000001843 4 1 -0.000003015 -0.000003650 0.000001479 5 1 0.000013027 -0.000000377 -0.000004583 6 6 0.000005563 -0.000012933 0.000004029 7 6 -0.000011650 -0.000006590 -0.000000060 8 1 0.000000537 0.000000717 -0.000001097 9 1 -0.000000053 -0.000003190 0.000001248 10 1 0.000001999 0.000002371 0.000002559 11 6 -0.000002422 0.000022943 -0.000003649 12 1 0.000001379 -0.000000176 0.000001841 13 1 -0.000001443 -0.000001750 -0.000002144 14 6 0.000030579 -0.000007932 -0.000015812 15 1 0.000000940 0.000001014 0.000000371 16 1 -0.000010091 0.000000920 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032397 RMS 0.000009769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019336 RMS 0.000004383 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08893 0.00183 0.00756 0.01001 0.01007 Eigenvalues --- 0.01721 0.01892 0.02309 0.02561 0.02726 Eigenvalues --- 0.02985 0.03123 0.03224 0.04097 0.04212 Eigenvalues --- 0.04333 0.04613 0.04848 0.05061 0.05834 Eigenvalues --- 0.05900 0.06237 0.07262 0.08888 0.10719 Eigenvalues --- 0.11028 0.12336 0.13222 0.25772 0.25901 Eigenvalues --- 0.25934 0.26096 0.26608 0.27259 0.27373 Eigenvalues --- 0.27592 0.27908 0.28114 0.40536 0.57077 Eigenvalues --- 0.57994 0.64943 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 D21 1 0.59352 0.58371 -0.16468 0.16297 0.15179 R3 R14 D4 D24 R7 1 0.15010 -0.14810 -0.14456 0.13917 -0.13213 RFO step: Lambda0=6.709677570D-09 Lambda=-2.14478938D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011055 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 0.00002 0.00000 0.00001 0.00001 2.60738 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.66660 -0.00001 0.00000 0.00000 0.00000 2.66660 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R5 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R6 3.99621 -0.00001 0.00000 0.00003 0.00003 3.99624 R7 2.60741 0.00001 0.00000 -0.00004 -0.00004 2.60738 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99608 -0.00001 0.00000 0.00021 0.00021 3.99629 R12 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04619 R13 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R14 2.61116 0.00001 0.00000 -0.00001 -0.00001 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A2 2.10680 0.00000 0.00000 0.00005 0.00005 2.10684 A3 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A4 2.12515 0.00000 0.00000 0.00007 0.00007 2.12522 A5 2.11119 0.00000 0.00000 -0.00008 -0.00008 2.11112 A6 1.74396 0.00000 0.00000 0.00005 0.00005 1.74402 A7 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97861 A8 1.52561 0.00000 0.00000 -0.00026 -0.00026 1.52534 A9 1.78106 0.00001 0.00000 0.00033 0.00033 1.78139 A10 2.10681 0.00000 0.00000 0.00003 0.00003 2.10685 A11 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A14 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A15 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A16 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A17 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A18 1.52542 0.00000 0.00000 -0.00006 -0.00006 1.52536 A19 1.56405 0.00000 0.00000 -0.00003 -0.00003 1.56402 A20 1.57213 0.00000 0.00000 -0.00007 -0.00007 1.57206 A21 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.11010 0.00000 0.00000 0.00002 0.00002 2.11013 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 1.91782 0.00000 0.00000 0.00009 0.00009 1.91790 A26 1.57223 0.00000 0.00000 -0.00015 -0.00015 1.57208 A27 1.56388 0.00000 0.00000 0.00015 0.00015 1.56403 A28 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11012 A30 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 D1 -2.73950 0.00000 0.00000 -0.00003 -0.00003 -2.73953 D2 -0.01205 -0.00001 0.00000 -0.00017 -0.00017 -0.01222 D3 1.91850 0.00001 0.00000 0.00024 0.00024 1.91874 D4 0.58434 0.00000 0.00000 -0.00010 -0.00010 0.58424 D5 -2.97139 -0.00001 0.00000 -0.00024 -0.00024 -2.97163 D6 -1.04084 0.00000 0.00000 0.00017 0.00017 -1.04067 D7 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D8 2.96267 0.00000 0.00000 -0.00008 -0.00008 2.96259 D9 -2.96243 0.00000 0.00000 -0.00022 -0.00022 -2.96265 D10 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00003 D11 0.90899 0.00000 0.00000 -0.00014 -0.00014 0.90885 D12 -1.23536 0.00000 0.00000 -0.00010 -0.00010 -1.23546 D13 3.05460 0.00000 0.00000 -0.00012 -0.00012 3.05448 D14 -1.21690 0.00000 0.00000 -0.00017 -0.00017 -1.21706 D15 2.92194 0.00000 0.00000 -0.00013 -0.00013 2.92181 D16 0.92871 0.00000 0.00000 -0.00015 -0.00015 0.92856 D17 3.08797 0.00000 0.00000 -0.00008 -0.00008 3.08789 D18 0.94362 0.00000 0.00000 -0.00004 -0.00004 0.94357 D19 -1.04960 0.00000 0.00000 -0.00007 -0.00007 -1.04967 D20 2.97161 0.00000 0.00000 -0.00002 -0.00002 2.97159 D21 -0.58437 0.00000 0.00000 0.00013 0.00013 -0.58424 D22 1.04063 0.00000 0.00000 0.00006 0.00006 1.04069 D23 0.01227 0.00000 0.00000 -0.00010 -0.00010 0.01218 D24 2.73947 0.00000 0.00000 0.00005 0.00005 2.73953 D25 -1.91871 0.00000 0.00000 -0.00002 -0.00002 -1.91873 D26 -3.05439 0.00000 0.00000 0.00000 0.00000 -3.05440 D27 1.23555 0.00000 0.00000 -0.00001 -0.00001 1.23554 D28 -0.90877 0.00000 0.00000 -0.00001 -0.00001 -0.90877 D29 1.04975 0.00000 0.00000 0.00001 0.00001 1.04976 D30 -0.94349 0.00000 0.00000 0.00000 0.00000 -0.94349 D31 -3.08781 0.00000 0.00000 0.00001 0.00001 -3.08780 D32 -0.92849 0.00000 0.00000 0.00000 0.00000 -0.92849 D33 -2.92174 0.00000 0.00000 0.00000 0.00000 -2.92174 D34 1.21713 0.00000 0.00000 0.00000 0.00000 1.21714 D35 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D36 1.78850 0.00000 0.00000 -0.00007 -0.00007 1.78842 D37 -1.78034 -0.00001 0.00000 -0.00017 -0.00017 -1.78050 D38 1.78040 0.00000 0.00000 -0.00002 -0.00002 1.78039 D39 -2.71418 0.00000 0.00000 -0.00014 -0.00014 -2.71433 D40 0.00017 0.00000 0.00000 -0.00024 -0.00024 -0.00007 D41 -1.78865 0.00000 0.00000 0.00016 0.00016 -1.78849 D42 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D43 2.71430 0.00000 0.00000 -0.00006 -0.00006 2.71424 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-7.369105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1146 -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) 1.3818 -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) 120.1418 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.7106 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3429 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7619 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.9624 -DE/DX = 0.0 ! ! A6 A(1,2,14) 99.9218 -DE/DX = 0.0 ! ! A7 A(4,2,5) 113.3681 -DE/DX = 0.0 ! ! A8 A(4,2,14) 87.4108 -DE/DX = 0.0 ! ! A9 A(5,2,14) 102.0474 -DE/DX = 0.0 ! ! A10 A(1,6,7) 120.7115 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.3425 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.9579 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7644 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9252 -DE/DX = 0.0 ! ! A16 A(9,7,10) 113.3654 -DE/DX = 0.0 ! ! A17 A(9,7,11) 102.0666 -DE/DX = 0.0 ! ! A18 A(10,7,11) 87.4003 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.6133 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0765 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.8908 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2043 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6484 -DE/DX = 0.0 ! ! A25 A(2,14,11) 109.8829 -DE/DX = 0.0 ! ! A26 A(2,14,15) 90.0823 -DE/DX = 0.0 ! ! A27 A(2,14,16) 89.6037 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6498 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9044 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2033 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -156.962 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.6904 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) 109.9221 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 33.4803 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -170.2482 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -59.6357 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.007 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7487 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7347 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.007 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 52.0813 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -70.7812 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 175.0155 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -69.723 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 167.4146 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 53.2113 -DE/DX = 0.0 ! ! D17 D(5,2,14,11) 176.9278 -DE/DX = 0.0 ! ! D18 D(5,2,14,15) 54.0654 -DE/DX = 0.0 ! ! D19 D(5,2,14,16) -60.1379 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) 170.2608 -DE/DX = 0.0 ! ! D21 D(1,6,7,10) -33.4821 -DE/DX = 0.0 ! ! D22 D(1,6,7,11) 59.6239 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.7031 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 156.9602 -DE/DX = 0.0 ! ! D25 D(8,6,7,11) -109.9339 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -175.0039 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 70.7917 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -52.0686 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) 60.1461 -DE/DX = 0.0 ! ! D30 D(9,7,11,13) -54.0582 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) -176.9185 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) -53.1988 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -167.4031 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) 69.7365 -DE/DX = 0.0 ! ! D35 D(7,11,14,2) -0.0058 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 102.4733 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) -102.0059 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 102.0097 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5113 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0096 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -102.4822 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0032 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416301 -0.270994 0.295945 2 6 0 0.804313 -1.225738 -0.489982 3 1 0 2.130785 -0.569377 1.062664 4 1 0 0.394115 -0.985278 -1.465873 5 1 0 1.030193 -2.276582 -0.366501 6 6 0 0.975138 1.069234 0.276534 7 6 0 -0.077556 1.452998 -0.528676 8 1 0 1.366248 1.753540 1.028951 9 1 0 -0.520750 2.435501 -0.434692 10 1 0 -0.256514 0.990552 -1.494375 11 6 0 -1.600506 0.205384 0.243174 12 1 0 -2.271529 0.558734 -0.529702 13 1 0 -1.622553 0.792814 1.153154 14 6 0 -1.168503 -1.106974 0.262253 15 1 0 -0.845180 -1.568569 1.187453 16 1 0 -1.491651 -1.809905 -0.495312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379764 0.000000 3 H 1.089668 2.145005 0.000000 4 H 2.158488 1.085563 3.095561 0.000000 5 H 2.147160 1.081916 2.483619 1.811264 0.000000 6 C 1.411104 2.425619 2.153733 2.755829 3.407493 7 C 2.425646 2.820428 3.391037 2.654431 3.893992 8 H 2.153727 3.391022 2.445731 3.830185 4.278095 9 H 3.407508 3.894037 4.278084 3.688095 4.961229 10 H 2.755914 2.654450 3.830278 2.080394 3.688073 11 C 3.054644 2.892885 3.897993 2.883926 3.667756 12 H 3.869139 3.556223 4.815457 3.219634 4.355114 13 H 3.331836 3.558670 3.993908 3.753380 4.332159 14 C 2.716838 2.114702 3.437290 2.333024 2.568575 15 H 2.755500 2.377424 3.141707 2.986003 2.536351 16 H 3.383862 2.369120 4.133792 2.275546 2.567894 6 7 8 9 10 6 C 0.000000 7 C 1.379783 0.000000 8 H 1.089667 2.145017 0.000000 9 H 2.147140 1.081927 2.483563 0.000000 10 H 2.158536 1.085568 3.095591 1.811250 0.000000 11 C 2.716853 2.114633 3.437422 2.568813 2.332784 12 H 3.384002 2.369226 4.134052 2.568367 2.275378 13 H 2.755516 2.377270 3.141871 2.536462 2.985728 14 C 3.054714 2.892955 3.898118 3.668029 2.883935 15 H 3.331866 3.558681 3.993989 4.332342 3.753376 16 H 3.869138 3.556306 4.815507 4.355432 3.219666 11 12 13 14 15 11 C 0.000000 12 H 1.082804 0.000000 13 H 1.083339 1.818781 0.000000 14 C 1.381764 2.149056 2.146872 0.000000 15 H 2.146879 3.083587 2.486286 1.083330 0.000000 16 H 2.149092 2.493961 3.083621 1.082793 1.818754 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 -1.260013 -0.705869 -0.285107 2 6 0 -0.379283 -1.410278 0.509796 3 1 0 -1.845922 -1.223345 -1.044255 4 1 0 -0.064063 -1.040144 1.480406 5 1 0 -0.265081 -2.480627 0.400925 6 6 0 -1.260398 0.705234 -0.285105 7 6 0 -0.379951 1.410150 0.509695 8 1 0 -1.846684 1.222385 -1.044182 9 1 0 -0.266564 2.480602 0.400876 10 1 0 -0.064399 1.040250 1.480292 11 6 0 1.456240 0.691215 -0.253983 12 1 0 1.983676 1.247379 0.510843 13 1 0 1.292536 1.243473 -1.171499 14 6 0 1.456604 -0.690549 -0.254056 15 1 0 1.293142 -1.242813 -1.171600 16 1 0 1.984174 -1.246581 0.510757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992111 3.8663181 2.4557683 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30403 -0.28781 -0.26962 0.18321 2 1PX 0.08917 0.01587 -0.08316 0.14993 -0.01599 3 1PY 0.06853 -0.06944 0.20463 -0.20390 -0.12114 4 1PZ 0.05901 -0.01162 -0.06471 0.17740 0.00872 5 2 C 1S 0.34938 -0.08932 -0.47057 0.36868 0.04135 6 1PX -0.04149 0.11785 0.05601 0.05850 -0.16478 7 1PY 0.09844 -0.03979 0.01116 -0.08492 0.02306 8 1PZ -0.05786 0.03547 0.05758 0.12104 -0.05068 9 3 H 1S 0.13872 -0.12363 -0.13518 -0.18306 0.11911 10 4 H 1S 0.16154 -0.00777 -0.17523 0.23629 -0.03393 11 5 H 1S 0.12146 -0.01628 -0.22681 0.21652 -0.00739 12 6 C 1S 0.42075 -0.30402 0.28785 -0.26962 -0.18320 13 1PX 0.08920 0.01583 0.08306 0.14982 0.01606 14 1PY -0.06850 0.06945 0.20467 0.20398 -0.12116 15 1PZ 0.05899 -0.01162 0.06469 0.17739 -0.00871 16 7 C 1S 0.34935 -0.08930 0.47059 0.36867 -0.04136 17 1PX -0.04144 0.11783 -0.05603 0.05845 0.16479 18 1PY -0.09847 0.03985 0.01111 0.08496 0.02310 19 1PZ -0.05784 0.03547 -0.05756 0.12103 0.05068 20 8 H 1S 0.13871 -0.12363 0.13520 -0.18306 -0.11912 21 9 H 1S 0.12144 -0.01629 0.22681 0.21651 0.00733 22 10 H 1S 0.16153 -0.00775 0.17524 0.23629 0.03395 23 11 C 1S 0.27704 0.50618 0.11937 -0.12800 0.40900 24 1PX -0.04592 0.04490 -0.03285 -0.05741 0.03689 25 1PY -0.06287 -0.14400 0.08517 0.08314 0.27843 26 1PZ 0.01256 -0.00511 0.01093 0.06221 -0.00318 27 12 H 1S 0.11321 0.21069 0.07934 -0.01903 0.28970 28 13 H 1S 0.11892 0.19663 0.08209 -0.05942 0.27195 29 14 C 1S 0.27704 0.50618 -0.11936 -0.12803 -0.40900 30 1PX -0.04595 0.04481 0.03280 -0.05736 -0.03702 31 1PY 0.06284 0.14402 0.08519 -0.08316 0.27844 32 1PZ 0.01257 -0.00509 -0.01093 0.06220 0.00320 33 15 H 1S 0.11892 0.19663 -0.08208 -0.05944 -0.27196 34 16 H 1S 0.11321 0.21068 -0.07934 -0.01904 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.28060 -0.00136 0.02507 -0.01989 0.01975 2 1PX 0.07040 0.13011 -0.20765 -0.18658 0.14020 3 1PY 0.16668 0.29725 0.03796 0.28605 0.05538 4 1PZ 0.11743 0.23166 -0.13234 -0.16010 0.07081 5 2 C 1S 0.23980 -0.06013 -0.00924 -0.00423 -0.02880 6 1PX 0.14991 0.01533 0.08315 0.24085 -0.00971 7 1PY -0.11909 0.34626 -0.09869 -0.04810 0.04884 8 1PZ 0.25306 0.15535 0.15881 0.30687 -0.14790 9 3 H 1S -0.25963 -0.24390 0.13831 0.04721 -0.10222 10 4 H 1S 0.24394 0.14804 0.10461 0.23686 -0.10537 11 5 H 1S 0.18740 -0.26317 0.05771 0.03528 -0.03374 12 6 C 1S 0.28061 -0.00139 0.02506 -0.01989 0.01981 13 1PX -0.07050 0.13029 -0.20764 -0.18641 0.14034 14 1PY 0.16658 -0.29719 -0.03808 -0.28615 -0.05531 15 1PZ -0.11739 0.23166 -0.13232 -0.16008 0.07093 16 7 C 1S -0.23982 -0.06009 -0.00923 -0.00422 -0.02876 17 1PX -0.14985 0.01557 0.08310 0.24087 -0.00974 18 1PY -0.11924 -0.34620 0.09874 0.04819 -0.04923 19 1PZ -0.25301 0.15538 0.15885 0.30684 -0.14781 20 8 H 1S 0.25960 -0.24393 0.13830 0.04720 -0.10230 21 9 H 1S -0.18744 -0.26312 0.05771 0.03524 -0.03403 22 10 H 1S -0.24391 0.14807 0.10465 0.23687 -0.10521 23 11 C 1S 0.14379 -0.01037 -0.00305 -0.02074 -0.02206 24 1PX 0.03183 -0.00558 0.20019 -0.10987 0.11557 25 1PY 0.09364 -0.09579 0.04469 0.19075 0.56142 26 1PZ -0.04970 0.13627 0.42618 -0.22204 0.02993 27 12 H 1S 0.07765 0.02114 0.28217 -0.07458 0.25521 28 13 H 1S 0.12472 -0.11917 -0.24208 0.19874 0.17007 29 14 C 1S -0.14379 -0.01030 -0.00305 -0.02074 -0.02210 30 1PX -0.03184 -0.00561 0.20020 -0.10975 0.11584 31 1PY 0.09367 0.09572 -0.04464 -0.19079 -0.56135 32 1PZ 0.04975 0.13625 0.42617 -0.22207 0.02988 33 15 H 1S -0.12476 -0.11910 -0.24208 0.19875 0.17006 34 16 H 1S -0.07764 0.02118 0.28216 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.06367 -0.02289 0.06564 -0.04697 0.02027 2 1PX 0.14271 0.28394 -0.25194 0.04255 -0.14707 3 1PY 0.00409 0.18492 -0.02601 -0.38702 0.00538 4 1PZ 0.20146 -0.27661 -0.20594 -0.19844 -0.13764 5 2 C 1S 0.05073 0.00688 -0.05270 -0.00573 -0.01050 6 1PX -0.08778 0.31325 0.11290 0.07413 0.10596 7 1PY 0.48465 -0.04610 0.01159 0.32995 0.05691 8 1PZ 0.11764 -0.22539 0.29538 0.03735 0.23675 9 3 H 1S -0.12698 -0.05379 0.27277 0.22245 0.16188 10 4 H 1S 0.18668 -0.09069 0.20073 0.15849 0.18450 11 5 H 1S -0.34736 0.08474 -0.05405 -0.26969 -0.06253 12 6 C 1S -0.06365 -0.02330 -0.06551 -0.04697 -0.02028 13 1PX -0.14283 0.28528 0.25037 0.04231 0.14726 14 1PY 0.00403 -0.18490 -0.02481 0.38705 0.00538 15 1PZ -0.20125 -0.27564 0.20746 -0.19850 0.13747 16 7 C 1S -0.05075 0.00715 0.05266 -0.00574 0.01051 17 1PX 0.08730 0.31263 -0.11470 0.07440 -0.10590 18 1PY 0.48470 0.04663 0.01124 -0.32988 0.05687 19 1PZ -0.11760 -0.22707 -0.29407 0.03730 -0.23683 20 8 H 1S 0.12693 -0.05520 -0.27245 0.22249 -0.16191 21 9 H 1S 0.34733 0.08522 0.05356 -0.26967 0.06258 22 10 H 1S -0.18670 -0.09186 -0.20020 0.15847 -0.18453 23 11 C 1S -0.02237 -0.01003 0.00112 -0.00358 0.00032 24 1PX -0.00012 -0.30362 -0.11828 -0.16849 0.15847 25 1PY -0.00331 -0.03425 0.00191 0.10863 0.00099 26 1PZ -0.04551 0.18866 -0.27035 0.04931 0.37583 27 12 H 1S -0.03486 -0.02568 -0.20536 0.00884 0.28240 28 13 H 1S 0.02456 -0.09106 0.20003 0.03131 -0.27946 29 14 C 1S 0.02238 -0.01005 -0.00106 -0.00357 -0.00034 30 1PX 0.00043 -0.30291 0.12003 -0.16840 -0.15852 31 1PY -0.00377 0.03410 0.00176 -0.10873 0.00093 32 1PZ 0.04540 0.19037 0.26929 0.04927 -0.37577 33 15 H 1S -0.02435 -0.09233 -0.19952 0.03133 0.27943 34 16 H 1S 0.03509 -0.02437 0.20552 0.00886 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09826 1 1 C 1S 0.00047 -0.00638 0.00426 0.01678 -0.05369 2 1PX 0.20711 0.34155 -0.22876 -0.34378 0.30370 3 1PY 0.03536 0.02190 -0.04741 -0.00940 0.00298 4 1PZ -0.25456 -0.29620 0.20889 0.29257 -0.29847 5 2 C 1S 0.05758 0.04437 0.08128 -0.01818 -0.04924 6 1PX 0.46803 0.03441 0.47980 0.03038 -0.34794 7 1PY 0.16035 0.03797 0.14491 -0.00636 -0.09837 8 1PZ -0.26424 0.04291 -0.28356 -0.02159 0.17986 9 3 H 1S 0.05377 0.00654 0.03357 -0.01098 0.00102 10 4 H 1S 0.00679 0.09700 -0.01200 -0.07275 0.01734 11 5 H 1S -0.04136 -0.00863 -0.00706 -0.00187 -0.02133 12 6 C 1S -0.00050 -0.00637 0.00425 -0.01678 0.05370 13 1PX -0.20601 0.34216 -0.22899 0.34360 -0.30367 14 1PY 0.03522 -0.02182 0.04730 -0.00918 0.00281 15 1PZ 0.25362 -0.29707 0.20910 -0.29246 0.29853 16 7 C 1S -0.05748 0.04455 0.08131 0.01825 0.04927 17 1PX -0.46798 0.03595 0.47984 -0.03004 0.34803 18 1PY 0.15989 -0.03847 -0.14457 -0.00650 -0.09813 19 1PZ 0.26445 0.04213 -0.28362 0.02140 -0.17990 20 8 H 1S -0.05372 0.00674 0.03355 0.01099 -0.00100 21 9 H 1S 0.04131 -0.00878 -0.00710 0.00185 0.02128 22 10 H 1S -0.00645 0.09707 -0.01205 0.07276 -0.01733 23 11 C 1S 0.02542 -0.07518 -0.04536 -0.07015 -0.05850 24 1PX 0.21877 0.47694 0.21399 0.48721 0.34852 25 1PY 0.02262 -0.09991 -0.04207 -0.07019 -0.05625 26 1PZ -0.10925 -0.18560 -0.09079 -0.19701 -0.14647 27 12 H 1S 0.05220 -0.01017 -0.04857 0.04305 -0.00079 28 13 H 1S 0.07564 -0.02361 -0.04276 0.03126 0.00195 29 14 C 1S -0.02568 -0.07506 -0.04538 0.07009 0.05847 30 1PX -0.21728 0.47763 0.21433 -0.48705 -0.34848 31 1PY 0.02279 0.10009 0.04224 -0.07040 -0.05641 32 1PZ 0.10863 -0.18590 -0.09094 0.19692 0.14645 33 15 H 1S -0.07568 -0.02339 -0.04272 -0.03129 -0.00196 34 16 H 1S -0.05223 -0.00999 -0.04855 -0.04306 0.00081 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 0.14340 0.07214 -0.00627 0.02410 0.24171 2 1PX -0.05731 0.29665 -0.00660 0.00118 0.07221 3 1PY 0.56921 -0.06221 -0.03700 -0.01733 -0.15071 4 1PZ -0.04739 0.29523 0.00633 0.00461 0.06965 5 2 C 1S 0.03956 -0.14400 -0.02913 -0.01876 -0.14526 6 1PX -0.13015 0.22021 0.00106 0.00923 0.10943 7 1PY 0.22585 -0.08918 0.00198 -0.03996 -0.40387 8 1PZ -0.02704 0.31196 -0.00544 -0.01830 -0.08008 9 3 H 1S 0.11076 0.31073 -0.01448 -0.02081 -0.16600 10 4 H 1S -0.07517 -0.20591 0.01942 0.03868 0.28614 11 5 H 1S 0.24690 0.04556 0.02659 -0.02815 -0.29825 12 6 C 1S -0.14338 0.07218 0.00619 0.02409 0.24225 13 1PX 0.05703 0.29667 0.00660 0.00117 0.07238 14 1PY 0.56925 0.06234 -0.03706 0.01714 0.15068 15 1PZ 0.04739 0.29517 -0.00637 0.00456 0.06979 16 7 C 1S -0.03957 -0.14401 0.02927 -0.01859 -0.14555 17 1PX 0.13000 0.22019 -0.00110 0.00917 0.10938 18 1PY 0.22597 0.08933 0.00187 0.03998 0.40407 19 1PZ 0.02704 0.31192 0.00553 -0.01831 -0.07980 20 8 H 1S -0.11077 0.31071 0.01452 -0.02072 -0.16617 21 9 H 1S -0.24692 0.04557 -0.02657 -0.02830 -0.29813 22 10 H 1S 0.07519 -0.20589 -0.01961 0.03859 0.28607 23 11 C 1S -0.01088 0.00309 -0.20511 -0.02539 -0.01623 24 1PX 0.00023 -0.01143 0.06841 -0.17201 0.00046 25 1PY 0.02359 0.00187 0.62758 -0.01985 -0.01623 26 1PZ -0.00049 -0.00453 -0.02506 -0.39938 0.04771 27 12 H 1S -0.00908 0.00537 -0.16644 0.41202 -0.02793 28 13 H 1S -0.00329 -0.00747 -0.16581 -0.36614 0.06338 29 14 C 1S 0.01087 0.00308 0.20527 -0.02445 -0.01617 30 1PX -0.00025 -0.01143 -0.06791 -0.17230 0.00052 31 1PY 0.02360 -0.00184 0.62741 0.02275 0.01616 32 1PZ 0.00049 -0.00453 0.02700 -0.39925 0.04769 33 15 H 1S 0.00329 -0.00745 0.16749 -0.36533 0.06329 34 16 H 1S 0.00908 0.00539 0.16446 0.41280 -0.02802 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35232 -0.34035 -0.00620 -0.07378 0.15143 2 1PX 0.24870 0.13155 -0.05831 0.04247 0.07856 3 1PY -0.03118 -0.05521 0.03317 0.00461 0.28449 4 1PZ 0.17399 0.15562 -0.08054 0.07031 0.10169 5 2 C 1S -0.21342 0.16697 0.39966 -0.00834 0.18655 6 1PX 0.23199 0.01923 0.04593 0.01076 0.05105 7 1PY -0.03881 0.11590 -0.14272 0.01550 -0.36975 8 1PZ 0.34143 0.15117 0.14479 -0.01115 -0.00780 9 3 H 1S -0.04827 0.39981 -0.05184 0.11411 0.11030 10 4 H 1S -0.20134 -0.31421 -0.32116 -0.00309 -0.02464 11 5 H 1S 0.14840 0.00140 -0.38449 0.00025 -0.43423 12 6 C 1S -0.35207 0.34023 -0.00629 0.07393 -0.15141 13 1PX -0.24861 -0.13159 -0.05829 -0.04251 -0.07870 14 1PY -0.03116 -0.05537 -0.03315 0.00470 0.28446 15 1PZ -0.17389 -0.15566 -0.08052 -0.07038 -0.10163 16 7 C 1S 0.21327 -0.16683 0.39965 0.00834 -0.18664 17 1PX -0.23191 -0.01937 0.04581 -0.01071 -0.05079 18 1PY -0.03852 0.11574 0.14268 0.01549 -0.36975 19 1PZ -0.34147 -0.15115 0.14482 0.01125 0.00774 20 8 H 1S 0.04810 -0.39975 -0.05178 -0.11431 -0.11027 21 9 H 1S -0.14872 -0.00135 -0.38442 -0.00026 0.43425 22 10 H 1S 0.20163 0.31407 -0.32119 0.00301 0.02476 23 11 C 1S 0.00714 -0.08898 0.09917 0.47084 -0.02662 24 1PX 0.01921 -0.03853 0.02247 0.13203 0.00501 25 1PY -0.00772 0.02374 0.06786 -0.03100 0.04027 26 1PZ -0.00271 -0.01454 -0.01959 0.06230 0.02918 27 12 H 1S -0.00314 0.07171 -0.07816 -0.40778 -0.02340 28 13 H 1S -0.00434 0.03595 -0.10349 -0.25309 0.01878 29 14 C 1S -0.00719 0.08898 0.09922 -0.47072 0.02667 30 1PX -0.01920 0.03850 0.02254 -0.13195 -0.00502 31 1PY -0.00768 0.02376 -0.06796 -0.03113 0.04023 32 1PZ 0.00281 0.01452 -0.01958 -0.06233 -0.02919 33 15 H 1S 0.00448 -0.03597 -0.10355 0.25297 -0.01884 34 16 H 1S 0.00310 -0.07168 -0.07827 0.40766 0.02336 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29822 0.01270 0.01751 0.06274 2 1PX 0.06800 0.01023 -0.03854 -0.19795 3 1PY 0.24347 0.02369 -0.01494 -0.05212 4 1PZ 0.12826 0.01393 -0.02866 -0.26133 5 2 C 1S 0.09236 -0.00101 0.10177 0.31167 6 1PX -0.12653 0.00472 0.04616 0.02340 7 1PY -0.14325 -0.02438 0.01125 0.08965 8 1PZ -0.22876 -0.01034 0.05686 0.17358 9 3 H 1S 0.39644 0.01082 -0.05129 -0.28377 10 4 H 1S 0.17204 0.01577 -0.12833 -0.38435 11 5 H 1S -0.19914 -0.02449 -0.06173 -0.10418 12 6 C 1S -0.29819 -0.01264 0.01754 -0.06278 13 1PX 0.06815 -0.01034 -0.03850 0.19799 14 1PY -0.24344 0.02374 0.01491 -0.05204 15 1PZ 0.12822 -0.01400 -0.02860 0.26131 16 7 C 1S 0.09240 0.00125 0.10169 -0.31166 17 1PX -0.12666 -0.00458 0.04619 -0.02348 18 1PY 0.14320 -0.02440 -0.01122 0.08961 19 1PZ -0.22870 0.01049 0.05686 -0.17361 20 8 H 1S 0.39641 -0.01097 -0.05125 0.28380 21 9 H 1S -0.19917 0.02433 -0.06168 0.10419 22 10 H 1S 0.17199 -0.01609 -0.12828 0.38436 23 11 C 1S -0.04490 0.10712 -0.35931 0.06478 24 1PX -0.00373 -0.16405 -0.05200 -0.01036 25 1PY -0.03315 -0.00565 -0.27292 0.01619 26 1PZ 0.00746 -0.45110 0.04810 0.00117 27 12 H 1S 0.04067 0.27149 0.33100 -0.05597 28 13 H 1S 0.04548 -0.42582 0.37477 -0.05666 29 14 C 1S -0.04511 -0.10808 -0.35913 -0.06474 30 1PX -0.00379 0.16391 -0.05256 0.01036 31 1PY 0.03315 -0.00489 0.27296 0.01617 32 1PZ 0.00744 0.45125 0.04688 -0.00118 33 15 H 1S 0.04561 0.42684 0.37372 0.05662 34 16 H 1S 0.04086 -0.27062 0.33185 0.05594 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05277 1.00955 3 1PY -0.02901 0.02693 0.99310 4 1PZ -0.03462 0.00522 0.02305 1.05070 5 2 C 1S 0.29853 0.36412 -0.23873 0.25181 1.12397 6 1PX -0.33407 0.19627 0.30668 -0.62763 0.03118 7 1PY 0.25598 0.34421 -0.06629 0.12752 -0.03048 8 1PZ -0.27040 -0.51659 0.18065 0.07666 0.03546 9 3 H 1S 0.56720 -0.42532 -0.38019 -0.56418 -0.01270 10 4 H 1S 0.00167 -0.02993 0.00606 0.00068 0.55216 11 5 H 1S -0.01343 -0.01603 0.00252 -0.00267 0.55287 12 6 C 1S 0.28490 -0.01674 0.48756 0.03089 -0.00277 13 1PX -0.01646 0.36989 -0.01331 -0.24246 0.00709 14 1PY -0.48757 0.01388 -0.64804 -0.01658 0.00748 15 1PZ 0.03089 -0.24251 0.01644 0.31149 -0.01580 16 7 C 1S -0.00277 0.00709 -0.00748 -0.01580 -0.03376 17 1PX 0.00241 0.00219 0.02565 0.02081 -0.04138 18 1PY 0.01311 -0.01877 0.01552 0.00114 0.02945 19 1PZ -0.00890 0.01477 0.00069 -0.01489 0.01849 20 8 H 1S -0.01954 0.00767 -0.01995 -0.01000 0.03982 21 9 H 1S 0.04892 -0.00310 0.06704 0.00971 0.01343 22 10 H 1S -0.01653 0.03884 -0.01707 -0.03440 0.00452 23 11 C 1S -0.00625 -0.03935 -0.00581 0.02949 -0.00427 24 1PX 0.01330 0.21621 0.02328 -0.17253 0.03244 25 1PY -0.00012 -0.02926 -0.00578 0.02458 -0.00091 26 1PZ -0.00548 -0.08628 -0.01112 0.06739 -0.01397 27 12 H 1S 0.00204 0.00866 0.00212 -0.00720 0.00897 28 13 H 1S 0.00161 0.00248 -0.00098 -0.00104 0.00882 29 14 C 1S -0.00181 -0.02101 -0.00430 0.02366 0.01373 30 1PX 0.00221 -0.00771 0.00049 0.01323 -0.13454 31 1PY 0.00068 0.02388 0.00600 -0.02095 -0.01946 32 1PZ 0.00572 -0.00274 -0.00785 0.00326 0.04805 33 15 H 1S 0.00072 -0.02822 -0.00430 0.02077 0.00666 34 16 H 1S 0.00801 -0.03162 -0.00796 0.03353 -0.00043 6 7 8 9 10 6 1PX 0.98517 7 1PY 0.00289 1.08813 8 1PZ 0.02437 0.04794 1.07115 9 3 H 1S 0.01419 -0.00701 0.02011 0.86249 10 4 H 1S 0.24655 0.30661 0.70777 0.07758 0.85080 11 5 H 1S 0.07314 -0.80670 -0.10562 -0.01991 -0.00635 12 6 C 1S 0.00242 -0.01311 -0.00891 -0.01954 -0.01653 13 1PX 0.00220 0.01875 0.01476 0.00766 0.03882 14 1PY -0.02566 0.01551 -0.00069 0.01995 0.01709 15 1PZ 0.02080 -0.00112 -0.01488 -0.01001 -0.03440 16 7 C 1S -0.04139 -0.02948 0.01850 0.03981 0.00452 17 1PX -0.22931 -0.07234 0.12791 -0.05912 0.00086 18 1PY 0.07219 0.02697 -0.04454 -0.02669 -0.01641 19 1PZ 0.12794 0.04463 -0.11506 -0.02000 0.00242 20 8 H 1S -0.05912 0.02665 -0.02002 -0.01510 0.00759 21 9 H 1S 0.01322 0.00997 -0.00218 -0.01274 0.00060 22 10 H 1S 0.00086 0.01641 0.00241 0.00759 0.04884 23 11 C 1S 0.00869 -0.00408 -0.01254 0.00346 -0.00851 24 1PX 0.00864 0.00736 0.01815 -0.00330 0.05381 25 1PY 0.02250 0.01019 -0.01454 0.00007 -0.00732 26 1PZ -0.00303 -0.00281 -0.00978 0.00161 -0.01923 27 12 H 1S 0.03440 0.01419 -0.02080 0.00247 0.00585 28 13 H 1S 0.03341 0.01343 -0.01841 0.00308 0.00253 29 14 C 1S 0.10900 0.04831 -0.06669 0.00421 0.00530 30 1PX -0.39983 -0.14924 0.22198 -0.02532 -0.02222 31 1PY -0.08590 -0.01741 0.04996 -0.00143 0.00135 32 1PZ 0.17383 0.05805 -0.09425 0.00861 0.01233 33 15 H 1S 0.01387 0.00272 -0.01078 0.00670 0.00106 34 16 H 1S 0.02492 0.00041 -0.01252 0.00015 0.00608 11 12 13 14 15 11 5 H 1S 0.86534 12 6 C 1S 0.04892 1.10057 13 1PX -0.00306 -0.05279 1.00957 14 1PY -0.06705 0.02898 -0.02693 0.99307 15 1PZ 0.00971 -0.03461 0.00523 -0.02303 1.05070 16 7 C 1S 0.01343 0.29853 0.36404 0.23892 0.25175 17 1PX 0.01322 -0.33395 0.19650 -0.30656 -0.62758 18 1PY -0.00995 -0.25618 -0.34404 -0.06667 -0.12789 19 1PZ -0.00217 -0.27036 -0.51650 -0.18089 0.07680 20 8 H 1S -0.01274 0.56721 -0.42559 0.37996 -0.56413 21 9 H 1S 0.00219 -0.01343 -0.01604 -0.00252 -0.00266 22 10 H 1S 0.00060 0.00167 -0.02993 -0.00608 0.00069 23 11 C 1S 0.00903 -0.00181 -0.02102 0.00428 0.02367 24 1PX 0.00546 0.00221 -0.00769 -0.00049 0.01322 25 1PY -0.01366 -0.00068 -0.02388 0.00598 0.02096 26 1PZ -0.00215 0.00571 -0.00273 0.00784 0.00324 27 12 H 1S -0.00197 0.00802 -0.03162 0.00794 0.03353 28 13 H 1S -0.00233 0.00072 -0.02824 0.00428 0.02079 29 14 C 1S -0.00498 -0.00625 -0.03934 0.00578 0.02948 30 1PX 0.00255 0.01330 0.21622 -0.02316 -0.17257 31 1PY -0.00107 0.00013 0.02938 -0.00578 -0.02468 32 1PZ -0.00025 -0.00548 -0.08628 0.01107 0.06740 33 15 H 1S 0.00619 0.00161 0.00247 0.00098 -0.00104 34 16 H 1S 0.00681 0.00203 0.00865 -0.00211 -0.00719 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03118 0.98519 18 1PY 0.03050 -0.00295 1.08812 19 1PZ 0.03544 0.02439 -0.04793 1.07116 20 8 H 1S -0.01270 0.01419 0.00702 0.02011 0.86250 21 9 H 1S 0.55287 0.07258 0.80675 -0.10561 -0.01991 22 10 H 1S 0.55216 0.24679 -0.30643 0.70775 0.07758 23 11 C 1S 0.01375 0.10906 -0.04825 -0.06672 0.00421 24 1PX -0.13458 -0.39994 0.14903 0.22203 -0.02531 25 1PY 0.01941 0.08572 -0.01728 -0.04986 0.00142 26 1PZ 0.04806 0.17385 -0.05794 -0.09427 0.00861 27 12 H 1S -0.00044 0.02489 -0.00039 -0.01252 0.00015 28 13 H 1S 0.00666 0.01389 -0.00271 -0.01079 0.00670 29 14 C 1S -0.00427 0.00868 0.00409 -0.01254 0.00346 30 1PX 0.03245 0.00867 -0.00738 0.01816 -0.00330 31 1PY 0.00093 -0.02250 0.01017 0.01456 -0.00007 32 1PZ -0.01398 -0.00303 0.00281 -0.00979 0.00161 33 15 H 1S 0.00882 0.03341 -0.01340 -0.01841 0.00308 34 16 H 1S 0.00897 0.03441 -0.01417 -0.02080 0.00247 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85080 23 11 C 1S -0.00498 0.00531 1.11900 24 1PX 0.00257 -0.02224 0.01110 1.02283 25 1PY 0.00106 -0.00136 0.05838 0.00966 1.02275 26 1PZ -0.00025 0.01235 -0.00607 0.03901 -0.00815 27 12 H 1S 0.00681 0.00609 0.55472 0.38377 0.39865 28 13 H 1S 0.00619 0.00105 0.55444 -0.14436 0.39651 29 14 C 1S 0.00903 -0.00851 0.30557 -0.07383 -0.49435 30 1PX 0.00543 0.05384 -0.07411 0.66160 -0.05146 31 1PY 0.01367 0.00736 0.49430 0.05211 -0.64642 32 1PZ -0.00214 -0.01924 0.03030 -0.22463 0.01999 33 15 H 1S -0.00233 0.00253 -0.00745 0.01683 0.01203 34 16 H 1S -0.00197 0.00585 -0.00971 0.01901 0.01501 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59519 0.86255 28 13 H 1S -0.69513 -0.01059 0.85614 29 14 C 1S 0.03024 -0.00971 -0.00745 1.11900 30 1PX -0.22466 0.01903 0.01685 0.01114 1.02287 31 1PY -0.02019 -0.01500 -0.01202 -0.05837 -0.00965 32 1PZ 0.19347 -0.01896 0.00264 -0.00608 0.03902 33 15 H 1S 0.00265 0.07692 -0.02617 0.55444 -0.14419 34 16 H 1S -0.01896 -0.02606 0.07692 0.55473 0.38391 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39652 -0.69515 0.85615 34 16 H 1S -0.39853 0.59517 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 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 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98517 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07115 9 3 H 1S 0.00000 0.00000 0.00000 0.86249 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86534 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00957 14 1PY 0.00000 0.00000 0.00000 0.99307 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 C 1S 1.12397 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00955 3 1PY 0.99310 4 1PZ 1.05070 5 2 C 1S 1.12397 6 1PX 0.98517 7 1PY 1.08813 8 1PZ 1.07115 9 3 H 1S 0.86249 10 4 H 1S 0.85080 11 5 H 1S 0.86534 12 6 C 1S 1.10057 13 1PX 1.00957 14 1PY 0.99307 15 1PZ 1.05070 16 7 C 1S 1.12397 17 1PX 0.98519 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86250 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02283 25 1PY 1.02275 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02287 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153916 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268425 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862494 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862498 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280339 0.000000 0.000000 15 H 0.000000 0.000000 0.856148 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.153916 2 C -0.268425 3 H 0.137506 4 H 0.149200 5 H 0.134660 6 C -0.153905 7 C -0.268442 8 H 0.137502 9 H 0.134658 10 H 0.149204 11 C -0.280309 12 H 0.137447 13 H 0.143855 14 C -0.280339 15 H 0.143852 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C 0.015435 6 C -0.016403 7 C 0.015420 11 C 0.000994 14 C 0.000964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= 0.0001 Z= 0.1478 Tot= 0.5520 N-N= 1.440478400201D+02 E-N=-2.461456786317D+02 KE=-2.102708253053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075212 2 O -0.952665 -0.971430 3 O -0.926212 -0.941258 4 O -0.805962 -0.818325 5 O -0.751842 -0.777568 6 O -0.656491 -0.680202 7 O -0.619264 -0.613092 8 O -0.588255 -0.586488 9 O -0.530471 -0.499586 10 O -0.512344 -0.489807 11 O -0.501742 -0.505149 12 O -0.462299 -0.453830 13 O -0.461047 -0.480587 14 O -0.440217 -0.447708 15 O -0.429248 -0.457707 16 O -0.327549 -0.360863 17 O -0.325325 -0.354727 18 V 0.017326 -0.260067 19 V 0.030664 -0.254564 20 V 0.098264 -0.218327 21 V 0.184949 -0.168036 22 V 0.193657 -0.188131 23 V 0.209696 -0.151704 24 V 0.210096 -0.237066 25 V 0.216293 -0.211600 26 V 0.218227 -0.178894 27 V 0.224919 -0.243711 28 V 0.229011 -0.244548 29 V 0.234955 -0.245861 30 V 0.238253 -0.189013 31 V 0.239728 -0.207084 32 V 0.244453 -0.201747 33 V 0.244614 -0.228609 34 V 0.249276 -0.209638 Total kinetic energy from orbitals=-2.102708253053D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|CSW14|19-Jan-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.4163011324,-0.2 709941129,0.295945492|C,0.8043127195,-1.2257382136,-0.4899823725|H,2.1 30784917,-0.5693772036,1.0626638514|H,0.3941145757,-0.9852784563,-1.46 58730355|H,1.0301932001,-2.2765815921,-0.3665009105|C,0.9751375074,1.0 692338536,0.2765343681|C,-0.0775555944,1.4529980549,-0.5286757811|H,1. 366248395,1.7535401995,1.0289510639|H,-0.5207501736,2.435500872,-0.434 6917967|H,-0.2565144367,0.9905523003,-1.4943752892|C,-1.6005063394,0.2 053835719,0.243174325|H,-2.2715290833,0.5587336383,-0.5297017719|H,-1. 6225533403,0.7928144366,1.1531535345|C,-1.1685025142,-1.1069735589,0.2 622526241|H,-0.8451798021,-1.5685691987,1.1874527192|H,-1.491651163,-1 .8099045911,-0.4953120207||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=4.774e-009|RMSF=9.769e-006|Dipole=-0.1984538,-0.0661755,-0.0 583229|PG=C01 [X(C6H10)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 12:42:39 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: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\rxn1TS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4163011324,-0.2709941129,0.295945492 C,0,0.8043127195,-1.2257382136,-0.4899823725 H,0,2.130784917,-0.5693772036,1.0626638514 H,0,0.3941145757,-0.9852784563,-1.4658730355 H,0,1.0301932001,-2.2765815921,-0.3665009105 C,0,0.9751375074,1.0692338536,0.2765343681 C,0,-0.0775555944,1.4529980549,-0.5286757811 H,0,1.366248395,1.7535401995,1.0289510639 H,0,-0.5207501736,2.435500872,-0.4346917967 H,0,-0.2565144367,0.9905523003,-1.4943752892 C,0,-1.6005063394,0.2053835719,0.243174325 H,0,-2.2715290833,0.5587336383,-0.5297017719 H,0,-1.6225533403,0.7928144366,1.1531535345 C,0,-1.1685025142,-1.1069735589,0.2622526241 H,0,-0.8451798021,-1.5685691987,1.1874527192 H,0,-1.491651163,-1.8099045911,-0.4953120207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.1147 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1146 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) 1.3818 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) 120.1418 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.7106 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.3429 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.7619 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.9624 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 99.9218 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 113.3681 calculate D2E/DX2 analytically ! ! A8 A(4,2,14) 87.4108 calculate D2E/DX2 analytically ! ! A9 A(5,2,14) 102.0474 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.7115 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.3425 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1413 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 120.9579 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.7644 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 99.9252 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 113.3654 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 102.0666 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 87.4003 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 89.6133 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 90.0765 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.8908 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2043 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6484 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 109.8829 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 90.0823 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 89.6037 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6498 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9044 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2033 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -156.962 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -0.6904 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) 109.9221 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 33.4803 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -170.2482 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,14) -59.6357 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7487 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7347 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.007 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,11) 52.0813 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) -70.7812 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) 175.0155 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,11) -69.723 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) 167.4146 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 53.2113 calculate D2E/DX2 analytically ! ! D17 D(5,2,14,11) 176.9278 calculate D2E/DX2 analytically ! ! D18 D(5,2,14,15) 54.0654 calculate D2E/DX2 analytically ! ! D19 D(5,2,14,16) -60.1379 calculate D2E/DX2 analytically ! ! D20 D(1,6,7,9) 170.2608 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,10) -33.4821 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,11) 59.6239 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.7031 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 156.9602 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,11) -109.9339 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) -175.0039 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 70.7917 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) -52.0686 calculate D2E/DX2 analytically ! ! D29 D(9,7,11,12) 60.1461 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,13) -54.0582 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,14) -176.9185 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) -53.1988 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -167.4031 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) 69.7365 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,2) -0.0058 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) 102.4733 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) -102.0059 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 102.0097 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5113 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0096 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -102.4822 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0032 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5177 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 1.416301 -0.270994 0.295945 2 6 0 0.804313 -1.225738 -0.489982 3 1 0 2.130785 -0.569377 1.062664 4 1 0 0.394115 -0.985278 -1.465873 5 1 0 1.030193 -2.276582 -0.366501 6 6 0 0.975138 1.069234 0.276534 7 6 0 -0.077556 1.452998 -0.528676 8 1 0 1.366248 1.753540 1.028951 9 1 0 -0.520750 2.435501 -0.434692 10 1 0 -0.256514 0.990552 -1.494375 11 6 0 -1.600506 0.205384 0.243174 12 1 0 -2.271529 0.558734 -0.529702 13 1 0 -1.622553 0.792814 1.153154 14 6 0 -1.168503 -1.106974 0.262253 15 1 0 -0.845180 -1.568569 1.187453 16 1 0 -1.491651 -1.809905 -0.495312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379764 0.000000 3 H 1.089668 2.145005 0.000000 4 H 2.158488 1.085563 3.095561 0.000000 5 H 2.147160 1.081916 2.483619 1.811264 0.000000 6 C 1.411104 2.425619 2.153733 2.755829 3.407493 7 C 2.425646 2.820428 3.391037 2.654431 3.893992 8 H 2.153727 3.391022 2.445731 3.830185 4.278095 9 H 3.407508 3.894037 4.278084 3.688095 4.961229 10 H 2.755914 2.654450 3.830278 2.080394 3.688073 11 C 3.054644 2.892885 3.897993 2.883926 3.667756 12 H 3.869139 3.556223 4.815457 3.219634 4.355114 13 H 3.331836 3.558670 3.993908 3.753380 4.332159 14 C 2.716838 2.114702 3.437290 2.333024 2.568575 15 H 2.755500 2.377424 3.141707 2.986003 2.536351 16 H 3.383862 2.369120 4.133792 2.275546 2.567894 6 7 8 9 10 6 C 0.000000 7 C 1.379783 0.000000 8 H 1.089667 2.145017 0.000000 9 H 2.147140 1.081927 2.483563 0.000000 10 H 2.158536 1.085568 3.095591 1.811250 0.000000 11 C 2.716853 2.114633 3.437422 2.568813 2.332784 12 H 3.384002 2.369226 4.134052 2.568367 2.275378 13 H 2.755516 2.377270 3.141871 2.536462 2.985728 14 C 3.054714 2.892955 3.898118 3.668029 2.883935 15 H 3.331866 3.558681 3.993989 4.332342 3.753376 16 H 3.869138 3.556306 4.815507 4.355432 3.219666 11 12 13 14 15 11 C 0.000000 12 H 1.082804 0.000000 13 H 1.083339 1.818781 0.000000 14 C 1.381764 2.149056 2.146872 0.000000 15 H 2.146879 3.083587 2.486286 1.083330 0.000000 16 H 2.149092 2.493961 3.083621 1.082793 1.818754 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 -1.260013 -0.705869 -0.285107 2 6 0 -0.379283 -1.410278 0.509796 3 1 0 -1.845922 -1.223345 -1.044255 4 1 0 -0.064063 -1.040144 1.480406 5 1 0 -0.265081 -2.480627 0.400925 6 6 0 -1.260398 0.705234 -0.285105 7 6 0 -0.379951 1.410150 0.509695 8 1 0 -1.846684 1.222385 -1.044182 9 1 0 -0.266564 2.480602 0.400876 10 1 0 -0.064399 1.040250 1.480292 11 6 0 1.456240 0.691215 -0.253983 12 1 0 1.983676 1.247379 0.510843 13 1 0 1.292536 1.243473 -1.171499 14 6 0 1.456604 -0.690549 -0.254056 15 1 0 1.293142 -1.242813 -1.171600 16 1 0 1.984174 -1.246581 0.510757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992111 3.8663181 2.4557683 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.381079999966 -1.333899221460 -0.538774420150 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.716741912404 -2.665039731842 0.963375318069 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.488287905276 -2.311787853496 -1.973355644980 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.121061244126 -1.965586822841 2.797561039280 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.500930186413 -4.687705527599 0.757637908541 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.381807673012 1.332699873014 -0.538770957398 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.718004228173 2.664797549560 0.963184810173 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.489727702675 2.309972848347 -1.973218425153 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.503732019904 4.687658774937 0.757544981690 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 -0.121696913965 1.965787335357 2.797347245538 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 2.751895644260 1.306207693658 -0.479959122784 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 3.748603977187 2.357204816402 0.965352957602 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 2.442538213064 2.349823204770 -2.213813037607 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 2.752582112932 -1.304948281714 -0.480096230129 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 2.443684639188 -2.348576527042 -2.214003964997 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 3.749545481096 -2.355697536133 0.965190553402 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 144.0478400201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\csw14\Desktop\TS gaussian files\rxn1TS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860185734 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.78D-09 Max=3.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30403 -0.28781 -0.26962 0.18321 2 1PX 0.08917 0.01587 -0.08316 0.14993 -0.01599 3 1PY 0.06853 -0.06944 0.20463 -0.20390 -0.12114 4 1PZ 0.05901 -0.01162 -0.06471 0.17740 0.00872 5 2 C 1S 0.34938 -0.08932 -0.47057 0.36868 0.04135 6 1PX -0.04149 0.11785 0.05601 0.05850 -0.16478 7 1PY 0.09844 -0.03979 0.01116 -0.08492 0.02306 8 1PZ -0.05786 0.03547 0.05758 0.12104 -0.05068 9 3 H 1S 0.13872 -0.12363 -0.13518 -0.18306 0.11911 10 4 H 1S 0.16154 -0.00777 -0.17523 0.23629 -0.03393 11 5 H 1S 0.12146 -0.01628 -0.22681 0.21652 -0.00739 12 6 C 1S 0.42075 -0.30402 0.28785 -0.26962 -0.18320 13 1PX 0.08920 0.01583 0.08306 0.14982 0.01606 14 1PY -0.06850 0.06945 0.20467 0.20398 -0.12116 15 1PZ 0.05899 -0.01162 0.06469 0.17739 -0.00871 16 7 C 1S 0.34935 -0.08930 0.47059 0.36867 -0.04136 17 1PX -0.04144 0.11783 -0.05603 0.05845 0.16479 18 1PY -0.09847 0.03985 0.01111 0.08496 0.02310 19 1PZ -0.05784 0.03547 -0.05756 0.12103 0.05068 20 8 H 1S 0.13871 -0.12363 0.13520 -0.18306 -0.11912 21 9 H 1S 0.12144 -0.01629 0.22681 0.21651 0.00733 22 10 H 1S 0.16153 -0.00775 0.17524 0.23629 0.03395 23 11 C 1S 0.27704 0.50618 0.11937 -0.12800 0.40900 24 1PX -0.04592 0.04490 -0.03285 -0.05741 0.03689 25 1PY -0.06287 -0.14400 0.08517 0.08314 0.27843 26 1PZ 0.01256 -0.00511 0.01093 0.06221 -0.00318 27 12 H 1S 0.11321 0.21069 0.07934 -0.01903 0.28970 28 13 H 1S 0.11892 0.19663 0.08209 -0.05942 0.27195 29 14 C 1S 0.27704 0.50618 -0.11936 -0.12803 -0.40900 30 1PX -0.04595 0.04481 0.03280 -0.05736 -0.03702 31 1PY 0.06284 0.14402 0.08519 -0.08316 0.27844 32 1PZ 0.01257 -0.00509 -0.01093 0.06220 0.00320 33 15 H 1S 0.11892 0.19663 -0.08208 -0.05944 -0.27196 34 16 H 1S 0.11321 0.21068 -0.07934 -0.01904 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.28060 -0.00136 0.02507 -0.01989 0.01975 2 1PX 0.07040 0.13011 -0.20765 -0.18658 0.14020 3 1PY 0.16668 0.29725 0.03796 0.28605 0.05538 4 1PZ 0.11743 0.23166 -0.13234 -0.16010 0.07081 5 2 C 1S 0.23980 -0.06013 -0.00924 -0.00423 -0.02880 6 1PX 0.14991 0.01533 0.08315 0.24085 -0.00971 7 1PY -0.11909 0.34626 -0.09869 -0.04810 0.04884 8 1PZ 0.25306 0.15535 0.15881 0.30687 -0.14790 9 3 H 1S -0.25963 -0.24390 0.13831 0.04721 -0.10222 10 4 H 1S 0.24394 0.14804 0.10461 0.23686 -0.10537 11 5 H 1S 0.18740 -0.26317 0.05771 0.03528 -0.03374 12 6 C 1S 0.28061 -0.00139 0.02506 -0.01989 0.01981 13 1PX -0.07050 0.13029 -0.20764 -0.18641 0.14034 14 1PY 0.16658 -0.29719 -0.03808 -0.28615 -0.05531 15 1PZ -0.11739 0.23166 -0.13232 -0.16008 0.07093 16 7 C 1S -0.23982 -0.06009 -0.00923 -0.00422 -0.02876 17 1PX -0.14985 0.01557 0.08310 0.24087 -0.00974 18 1PY -0.11924 -0.34620 0.09874 0.04819 -0.04923 19 1PZ -0.25301 0.15538 0.15885 0.30684 -0.14781 20 8 H 1S 0.25960 -0.24393 0.13830 0.04720 -0.10230 21 9 H 1S -0.18744 -0.26312 0.05771 0.03524 -0.03403 22 10 H 1S -0.24391 0.14807 0.10465 0.23687 -0.10521 23 11 C 1S 0.14379 -0.01037 -0.00305 -0.02074 -0.02206 24 1PX 0.03183 -0.00558 0.20019 -0.10987 0.11557 25 1PY 0.09364 -0.09579 0.04469 0.19075 0.56142 26 1PZ -0.04970 0.13627 0.42618 -0.22204 0.02993 27 12 H 1S 0.07765 0.02114 0.28217 -0.07458 0.25521 28 13 H 1S 0.12472 -0.11917 -0.24208 0.19874 0.17007 29 14 C 1S -0.14379 -0.01030 -0.00305 -0.02074 -0.02210 30 1PX -0.03184 -0.00561 0.20020 -0.10975 0.11584 31 1PY 0.09367 0.09572 -0.04464 -0.19079 -0.56135 32 1PZ 0.04975 0.13625 0.42617 -0.22207 0.02988 33 15 H 1S -0.12476 -0.11910 -0.24208 0.19875 0.17006 34 16 H 1S -0.07764 0.02118 0.28216 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.06367 -0.02289 0.06564 -0.04697 0.02027 2 1PX 0.14271 0.28394 -0.25194 0.04255 -0.14707 3 1PY 0.00409 0.18492 -0.02601 -0.38702 0.00538 4 1PZ 0.20146 -0.27661 -0.20594 -0.19844 -0.13764 5 2 C 1S 0.05073 0.00688 -0.05270 -0.00573 -0.01050 6 1PX -0.08778 0.31325 0.11290 0.07413 0.10596 7 1PY 0.48465 -0.04610 0.01159 0.32995 0.05691 8 1PZ 0.11764 -0.22539 0.29538 0.03735 0.23675 9 3 H 1S -0.12698 -0.05379 0.27277 0.22245 0.16188 10 4 H 1S 0.18668 -0.09069 0.20073 0.15849 0.18450 11 5 H 1S -0.34736 0.08474 -0.05405 -0.26969 -0.06253 12 6 C 1S -0.06365 -0.02330 -0.06551 -0.04697 -0.02028 13 1PX -0.14283 0.28528 0.25037 0.04231 0.14726 14 1PY 0.00403 -0.18490 -0.02481 0.38705 0.00538 15 1PZ -0.20125 -0.27564 0.20746 -0.19850 0.13747 16 7 C 1S -0.05075 0.00715 0.05266 -0.00574 0.01051 17 1PX 0.08730 0.31263 -0.11470 0.07440 -0.10590 18 1PY 0.48470 0.04663 0.01124 -0.32988 0.05687 19 1PZ -0.11760 -0.22707 -0.29407 0.03730 -0.23683 20 8 H 1S 0.12693 -0.05520 -0.27245 0.22249 -0.16191 21 9 H 1S 0.34733 0.08522 0.05356 -0.26967 0.06258 22 10 H 1S -0.18670 -0.09186 -0.20020 0.15847 -0.18453 23 11 C 1S -0.02237 -0.01003 0.00112 -0.00358 0.00032 24 1PX -0.00012 -0.30362 -0.11828 -0.16849 0.15847 25 1PY -0.00331 -0.03425 0.00191 0.10863 0.00099 26 1PZ -0.04551 0.18866 -0.27035 0.04931 0.37583 27 12 H 1S -0.03486 -0.02568 -0.20536 0.00884 0.28240 28 13 H 1S 0.02456 -0.09106 0.20003 0.03131 -0.27946 29 14 C 1S 0.02238 -0.01005 -0.00106 -0.00357 -0.00034 30 1PX 0.00043 -0.30291 0.12003 -0.16840 -0.15852 31 1PY -0.00377 0.03410 0.00176 -0.10873 0.00093 32 1PZ 0.04540 0.19037 0.26929 0.04927 -0.37577 33 15 H 1S -0.02435 -0.09233 -0.19952 0.03133 0.27943 34 16 H 1S 0.03509 -0.02437 0.20552 0.00886 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09826 1 1 C 1S 0.00047 -0.00638 0.00426 0.01678 -0.05369 2 1PX 0.20711 0.34155 -0.22876 -0.34378 0.30370 3 1PY 0.03536 0.02190 -0.04741 -0.00940 0.00298 4 1PZ -0.25456 -0.29620 0.20889 0.29257 -0.29847 5 2 C 1S 0.05758 0.04437 0.08128 -0.01818 -0.04924 6 1PX 0.46803 0.03441 0.47980 0.03038 -0.34794 7 1PY 0.16035 0.03797 0.14491 -0.00636 -0.09837 8 1PZ -0.26424 0.04291 -0.28356 -0.02159 0.17986 9 3 H 1S 0.05377 0.00654 0.03357 -0.01098 0.00102 10 4 H 1S 0.00679 0.09700 -0.01200 -0.07275 0.01734 11 5 H 1S -0.04136 -0.00863 -0.00706 -0.00187 -0.02133 12 6 C 1S -0.00050 -0.00637 0.00425 -0.01678 0.05370 13 1PX -0.20601 0.34216 -0.22899 0.34360 -0.30367 14 1PY 0.03522 -0.02182 0.04730 -0.00918 0.00281 15 1PZ 0.25362 -0.29707 0.20910 -0.29246 0.29853 16 7 C 1S -0.05748 0.04455 0.08131 0.01825 0.04927 17 1PX -0.46798 0.03595 0.47984 -0.03004 0.34803 18 1PY 0.15989 -0.03847 -0.14457 -0.00650 -0.09813 19 1PZ 0.26445 0.04213 -0.28362 0.02140 -0.17990 20 8 H 1S -0.05372 0.00674 0.03355 0.01099 -0.00100 21 9 H 1S 0.04131 -0.00878 -0.00710 0.00185 0.02128 22 10 H 1S -0.00645 0.09707 -0.01205 0.07276 -0.01733 23 11 C 1S 0.02542 -0.07518 -0.04536 -0.07015 -0.05850 24 1PX 0.21877 0.47694 0.21399 0.48721 0.34852 25 1PY 0.02262 -0.09991 -0.04207 -0.07019 -0.05625 26 1PZ -0.10925 -0.18560 -0.09079 -0.19701 -0.14647 27 12 H 1S 0.05220 -0.01017 -0.04857 0.04305 -0.00079 28 13 H 1S 0.07564 -0.02361 -0.04276 0.03126 0.00195 29 14 C 1S -0.02568 -0.07506 -0.04538 0.07009 0.05847 30 1PX -0.21728 0.47763 0.21433 -0.48705 -0.34848 31 1PY 0.02279 0.10009 0.04224 -0.07040 -0.05641 32 1PZ 0.10863 -0.18590 -0.09094 0.19692 0.14645 33 15 H 1S -0.07568 -0.02339 -0.04272 -0.03129 -0.00196 34 16 H 1S -0.05223 -0.00999 -0.04855 -0.04306 0.00081 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 0.14340 0.07214 -0.00627 0.02410 0.24171 2 1PX -0.05731 0.29665 -0.00660 0.00118 0.07221 3 1PY 0.56921 -0.06221 -0.03700 -0.01733 -0.15071 4 1PZ -0.04739 0.29523 0.00633 0.00461 0.06965 5 2 C 1S 0.03956 -0.14400 -0.02913 -0.01876 -0.14526 6 1PX -0.13015 0.22021 0.00106 0.00923 0.10943 7 1PY 0.22585 -0.08918 0.00198 -0.03996 -0.40387 8 1PZ -0.02704 0.31196 -0.00544 -0.01830 -0.08008 9 3 H 1S 0.11076 0.31073 -0.01448 -0.02081 -0.16600 10 4 H 1S -0.07517 -0.20591 0.01942 0.03868 0.28614 11 5 H 1S 0.24690 0.04556 0.02659 -0.02815 -0.29825 12 6 C 1S -0.14338 0.07218 0.00619 0.02409 0.24225 13 1PX 0.05703 0.29667 0.00660 0.00117 0.07238 14 1PY 0.56925 0.06234 -0.03706 0.01714 0.15068 15 1PZ 0.04739 0.29517 -0.00637 0.00456 0.06979 16 7 C 1S -0.03957 -0.14401 0.02927 -0.01859 -0.14555 17 1PX 0.13000 0.22019 -0.00110 0.00917 0.10938 18 1PY 0.22597 0.08933 0.00187 0.03998 0.40407 19 1PZ 0.02704 0.31192 0.00553 -0.01831 -0.07980 20 8 H 1S -0.11077 0.31071 0.01452 -0.02072 -0.16617 21 9 H 1S -0.24692 0.04557 -0.02657 -0.02830 -0.29813 22 10 H 1S 0.07519 -0.20589 -0.01961 0.03859 0.28607 23 11 C 1S -0.01088 0.00309 -0.20511 -0.02539 -0.01623 24 1PX 0.00023 -0.01143 0.06841 -0.17201 0.00046 25 1PY 0.02359 0.00187 0.62758 -0.01985 -0.01623 26 1PZ -0.00049 -0.00453 -0.02506 -0.39938 0.04771 27 12 H 1S -0.00908 0.00537 -0.16644 0.41202 -0.02793 28 13 H 1S -0.00329 -0.00747 -0.16581 -0.36614 0.06338 29 14 C 1S 0.01087 0.00308 0.20527 -0.02445 -0.01617 30 1PX -0.00025 -0.01143 -0.06791 -0.17230 0.00052 31 1PY 0.02360 -0.00184 0.62741 0.02275 0.01616 32 1PZ 0.00049 -0.00453 0.02700 -0.39925 0.04769 33 15 H 1S 0.00329 -0.00745 0.16749 -0.36533 0.06329 34 16 H 1S 0.00908 0.00539 0.16446 0.41280 -0.02802 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35232 -0.34035 -0.00620 -0.07378 0.15143 2 1PX 0.24870 0.13155 -0.05831 0.04247 0.07856 3 1PY -0.03118 -0.05521 0.03317 0.00461 0.28449 4 1PZ 0.17399 0.15562 -0.08054 0.07031 0.10169 5 2 C 1S -0.21342 0.16697 0.39966 -0.00834 0.18655 6 1PX 0.23199 0.01923 0.04593 0.01076 0.05105 7 1PY -0.03881 0.11590 -0.14272 0.01550 -0.36975 8 1PZ 0.34143 0.15117 0.14479 -0.01115 -0.00780 9 3 H 1S -0.04827 0.39981 -0.05184 0.11411 0.11030 10 4 H 1S -0.20134 -0.31421 -0.32116 -0.00309 -0.02464 11 5 H 1S 0.14840 0.00140 -0.38449 0.00025 -0.43423 12 6 C 1S -0.35207 0.34023 -0.00629 0.07393 -0.15141 13 1PX -0.24861 -0.13159 -0.05829 -0.04251 -0.07870 14 1PY -0.03116 -0.05537 -0.03315 0.00470 0.28446 15 1PZ -0.17389 -0.15566 -0.08052 -0.07038 -0.10163 16 7 C 1S 0.21327 -0.16683 0.39965 0.00834 -0.18664 17 1PX -0.23191 -0.01937 0.04581 -0.01071 -0.05079 18 1PY -0.03852 0.11574 0.14268 0.01549 -0.36975 19 1PZ -0.34147 -0.15115 0.14482 0.01125 0.00774 20 8 H 1S 0.04810 -0.39975 -0.05178 -0.11431 -0.11027 21 9 H 1S -0.14872 -0.00135 -0.38442 -0.00026 0.43425 22 10 H 1S 0.20163 0.31407 -0.32119 0.00301 0.02476 23 11 C 1S 0.00714 -0.08898 0.09917 0.47084 -0.02662 24 1PX 0.01921 -0.03853 0.02247 0.13203 0.00501 25 1PY -0.00772 0.02374 0.06786 -0.03100 0.04027 26 1PZ -0.00271 -0.01454 -0.01959 0.06230 0.02918 27 12 H 1S -0.00314 0.07171 -0.07816 -0.40778 -0.02340 28 13 H 1S -0.00434 0.03595 -0.10349 -0.25309 0.01878 29 14 C 1S -0.00719 0.08898 0.09922 -0.47072 0.02667 30 1PX -0.01920 0.03850 0.02254 -0.13195 -0.00502 31 1PY -0.00768 0.02376 -0.06796 -0.03113 0.04023 32 1PZ 0.00281 0.01452 -0.01958 -0.06233 -0.02919 33 15 H 1S 0.00448 -0.03597 -0.10355 0.25297 -0.01884 34 16 H 1S 0.00310 -0.07168 -0.07827 0.40766 0.02336 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29822 0.01270 0.01751 0.06274 2 1PX 0.06800 0.01023 -0.03854 -0.19795 3 1PY 0.24347 0.02369 -0.01494 -0.05212 4 1PZ 0.12826 0.01393 -0.02866 -0.26133 5 2 C 1S 0.09236 -0.00101 0.10177 0.31167 6 1PX -0.12653 0.00472 0.04616 0.02340 7 1PY -0.14325 -0.02438 0.01125 0.08965 8 1PZ -0.22876 -0.01034 0.05686 0.17358 9 3 H 1S 0.39644 0.01082 -0.05129 -0.28377 10 4 H 1S 0.17204 0.01577 -0.12833 -0.38435 11 5 H 1S -0.19914 -0.02449 -0.06173 -0.10418 12 6 C 1S -0.29819 -0.01264 0.01754 -0.06278 13 1PX 0.06815 -0.01034 -0.03850 0.19799 14 1PY -0.24344 0.02374 0.01491 -0.05204 15 1PZ 0.12822 -0.01400 -0.02860 0.26131 16 7 C 1S 0.09240 0.00125 0.10169 -0.31166 17 1PX -0.12666 -0.00458 0.04619 -0.02348 18 1PY 0.14320 -0.02440 -0.01122 0.08961 19 1PZ -0.22870 0.01049 0.05686 -0.17361 20 8 H 1S 0.39641 -0.01097 -0.05125 0.28380 21 9 H 1S -0.19917 0.02433 -0.06168 0.10419 22 10 H 1S 0.17199 -0.01609 -0.12828 0.38436 23 11 C 1S -0.04490 0.10712 -0.35931 0.06478 24 1PX -0.00373 -0.16405 -0.05200 -0.01036 25 1PY -0.03315 -0.00565 -0.27292 0.01619 26 1PZ 0.00746 -0.45110 0.04810 0.00117 27 12 H 1S 0.04067 0.27149 0.33100 -0.05597 28 13 H 1S 0.04548 -0.42582 0.37477 -0.05666 29 14 C 1S -0.04511 -0.10808 -0.35913 -0.06474 30 1PX -0.00379 0.16391 -0.05256 0.01036 31 1PY 0.03315 -0.00489 0.27296 0.01617 32 1PZ 0.00744 0.45125 0.04688 -0.00118 33 15 H 1S 0.04561 0.42684 0.37372 0.05662 34 16 H 1S 0.04086 -0.27062 0.33185 0.05594 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05277 1.00955 3 1PY -0.02901 0.02693 0.99310 4 1PZ -0.03462 0.00522 0.02305 1.05070 5 2 C 1S 0.29853 0.36412 -0.23873 0.25181 1.12397 6 1PX -0.33407 0.19627 0.30668 -0.62763 0.03118 7 1PY 0.25598 0.34421 -0.06629 0.12752 -0.03048 8 1PZ -0.27040 -0.51659 0.18065 0.07666 0.03546 9 3 H 1S 0.56720 -0.42532 -0.38019 -0.56418 -0.01270 10 4 H 1S 0.00167 -0.02993 0.00606 0.00068 0.55216 11 5 H 1S -0.01343 -0.01603 0.00252 -0.00267 0.55287 12 6 C 1S 0.28490 -0.01674 0.48756 0.03089 -0.00277 13 1PX -0.01646 0.36989 -0.01331 -0.24246 0.00709 14 1PY -0.48757 0.01388 -0.64804 -0.01658 0.00748 15 1PZ 0.03089 -0.24251 0.01644 0.31149 -0.01580 16 7 C 1S -0.00277 0.00709 -0.00748 -0.01580 -0.03376 17 1PX 0.00241 0.00219 0.02565 0.02081 -0.04138 18 1PY 0.01311 -0.01877 0.01552 0.00114 0.02945 19 1PZ -0.00890 0.01477 0.00069 -0.01489 0.01849 20 8 H 1S -0.01954 0.00767 -0.01995 -0.01000 0.03982 21 9 H 1S 0.04892 -0.00310 0.06704 0.00971 0.01343 22 10 H 1S -0.01653 0.03884 -0.01707 -0.03440 0.00452 23 11 C 1S -0.00625 -0.03935 -0.00581 0.02949 -0.00427 24 1PX 0.01330 0.21621 0.02328 -0.17253 0.03244 25 1PY -0.00012 -0.02926 -0.00578 0.02458 -0.00091 26 1PZ -0.00548 -0.08628 -0.01112 0.06739 -0.01397 27 12 H 1S 0.00204 0.00866 0.00212 -0.00720 0.00897 28 13 H 1S 0.00161 0.00248 -0.00098 -0.00104 0.00882 29 14 C 1S -0.00181 -0.02101 -0.00430 0.02366 0.01373 30 1PX 0.00221 -0.00771 0.00049 0.01323 -0.13454 31 1PY 0.00068 0.02388 0.00600 -0.02095 -0.01946 32 1PZ 0.00572 -0.00274 -0.00785 0.00326 0.04805 33 15 H 1S 0.00072 -0.02822 -0.00430 0.02077 0.00666 34 16 H 1S 0.00801 -0.03162 -0.00796 0.03353 -0.00043 6 7 8 9 10 6 1PX 0.98517 7 1PY 0.00289 1.08813 8 1PZ 0.02437 0.04794 1.07115 9 3 H 1S 0.01419 -0.00701 0.02011 0.86249 10 4 H 1S 0.24655 0.30661 0.70777 0.07758 0.85080 11 5 H 1S 0.07314 -0.80670 -0.10562 -0.01991 -0.00635 12 6 C 1S 0.00242 -0.01311 -0.00891 -0.01954 -0.01653 13 1PX 0.00220 0.01875 0.01476 0.00766 0.03882 14 1PY -0.02566 0.01551 -0.00069 0.01995 0.01709 15 1PZ 0.02080 -0.00112 -0.01488 -0.01001 -0.03440 16 7 C 1S -0.04139 -0.02948 0.01850 0.03981 0.00452 17 1PX -0.22931 -0.07234 0.12791 -0.05912 0.00086 18 1PY 0.07219 0.02697 -0.04454 -0.02669 -0.01641 19 1PZ 0.12794 0.04463 -0.11506 -0.02000 0.00242 20 8 H 1S -0.05912 0.02665 -0.02002 -0.01510 0.00759 21 9 H 1S 0.01322 0.00997 -0.00218 -0.01274 0.00060 22 10 H 1S 0.00086 0.01641 0.00241 0.00759 0.04884 23 11 C 1S 0.00869 -0.00408 -0.01254 0.00346 -0.00851 24 1PX 0.00864 0.00736 0.01815 -0.00330 0.05381 25 1PY 0.02250 0.01019 -0.01454 0.00007 -0.00732 26 1PZ -0.00303 -0.00281 -0.00978 0.00161 -0.01923 27 12 H 1S 0.03440 0.01419 -0.02080 0.00247 0.00585 28 13 H 1S 0.03341 0.01343 -0.01841 0.00308 0.00253 29 14 C 1S 0.10900 0.04831 -0.06669 0.00421 0.00530 30 1PX -0.39983 -0.14924 0.22198 -0.02532 -0.02222 31 1PY -0.08590 -0.01741 0.04996 -0.00143 0.00135 32 1PZ 0.17383 0.05805 -0.09425 0.00861 0.01233 33 15 H 1S 0.01387 0.00272 -0.01078 0.00670 0.00106 34 16 H 1S 0.02492 0.00041 -0.01252 0.00015 0.00608 11 12 13 14 15 11 5 H 1S 0.86534 12 6 C 1S 0.04892 1.10057 13 1PX -0.00306 -0.05279 1.00957 14 1PY -0.06705 0.02898 -0.02693 0.99307 15 1PZ 0.00971 -0.03461 0.00523 -0.02303 1.05070 16 7 C 1S 0.01343 0.29853 0.36404 0.23892 0.25175 17 1PX 0.01322 -0.33395 0.19650 -0.30656 -0.62758 18 1PY -0.00995 -0.25618 -0.34404 -0.06667 -0.12789 19 1PZ -0.00217 -0.27036 -0.51650 -0.18089 0.07680 20 8 H 1S -0.01274 0.56721 -0.42559 0.37996 -0.56413 21 9 H 1S 0.00219 -0.01343 -0.01604 -0.00252 -0.00266 22 10 H 1S 0.00060 0.00167 -0.02993 -0.00608 0.00069 23 11 C 1S 0.00903 -0.00181 -0.02102 0.00428 0.02367 24 1PX 0.00546 0.00221 -0.00769 -0.00049 0.01322 25 1PY -0.01366 -0.00068 -0.02388 0.00598 0.02096 26 1PZ -0.00215 0.00571 -0.00273 0.00784 0.00324 27 12 H 1S -0.00197 0.00802 -0.03162 0.00794 0.03353 28 13 H 1S -0.00233 0.00072 -0.02824 0.00428 0.02079 29 14 C 1S -0.00498 -0.00625 -0.03934 0.00578 0.02948 30 1PX 0.00255 0.01330 0.21622 -0.02316 -0.17257 31 1PY -0.00107 0.00013 0.02938 -0.00578 -0.02468 32 1PZ -0.00025 -0.00548 -0.08628 0.01107 0.06740 33 15 H 1S 0.00619 0.00161 0.00247 0.00098 -0.00104 34 16 H 1S 0.00681 0.00203 0.00865 -0.00211 -0.00719 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.03118 0.98519 18 1PY 0.03050 -0.00295 1.08812 19 1PZ 0.03544 0.02439 -0.04793 1.07116 20 8 H 1S -0.01270 0.01419 0.00702 0.02011 0.86250 21 9 H 1S 0.55287 0.07258 0.80675 -0.10561 -0.01991 22 10 H 1S 0.55216 0.24679 -0.30643 0.70775 0.07758 23 11 C 1S 0.01375 0.10906 -0.04825 -0.06672 0.00421 24 1PX -0.13458 -0.39994 0.14903 0.22203 -0.02531 25 1PY 0.01941 0.08572 -0.01728 -0.04986 0.00142 26 1PZ 0.04806 0.17385 -0.05794 -0.09427 0.00861 27 12 H 1S -0.00044 0.02489 -0.00039 -0.01252 0.00015 28 13 H 1S 0.00666 0.01389 -0.00271 -0.01079 0.00670 29 14 C 1S -0.00427 0.00868 0.00409 -0.01254 0.00346 30 1PX 0.03245 0.00867 -0.00738 0.01816 -0.00330 31 1PY 0.00093 -0.02250 0.01017 0.01456 -0.00007 32 1PZ -0.01398 -0.00303 0.00281 -0.00979 0.00161 33 15 H 1S 0.00882 0.03341 -0.01340 -0.01841 0.00308 34 16 H 1S 0.00897 0.03441 -0.01417 -0.02080 0.00247 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85080 23 11 C 1S -0.00498 0.00531 1.11900 24 1PX 0.00257 -0.02224 0.01110 1.02283 25 1PY 0.00106 -0.00136 0.05838 0.00966 1.02275 26 1PZ -0.00025 0.01235 -0.00607 0.03901 -0.00815 27 12 H 1S 0.00681 0.00609 0.55472 0.38377 0.39865 28 13 H 1S 0.00619 0.00105 0.55444 -0.14436 0.39651 29 14 C 1S 0.00903 -0.00851 0.30557 -0.07383 -0.49435 30 1PX 0.00543 0.05384 -0.07411 0.66160 -0.05146 31 1PY 0.01367 0.00736 0.49430 0.05211 -0.64642 32 1PZ -0.00214 -0.01924 0.03030 -0.22463 0.01999 33 15 H 1S -0.00233 0.00253 -0.00745 0.01683 0.01203 34 16 H 1S -0.00197 0.00585 -0.00971 0.01901 0.01501 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59519 0.86255 28 13 H 1S -0.69513 -0.01059 0.85614 29 14 C 1S 0.03024 -0.00971 -0.00745 1.11900 30 1PX -0.22466 0.01903 0.01685 0.01114 1.02287 31 1PY -0.02019 -0.01500 -0.01202 -0.05837 -0.00965 32 1PZ 0.19347 -0.01896 0.00264 -0.00608 0.03902 33 15 H 1S 0.00265 0.07692 -0.02617 0.55444 -0.14419 34 16 H 1S -0.01896 -0.02606 0.07692 0.55473 0.38391 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39652 -0.69515 0.85615 34 16 H 1S -0.39853 0.59517 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 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 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98517 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07115 9 3 H 1S 0.00000 0.00000 0.00000 0.86249 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86534 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00957 14 1PY 0.00000 0.00000 0.00000 0.99307 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 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 C 1S 1.12397 17 1PX 0.00000 0.98519 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00955 3 1PY 0.99310 4 1PZ 1.05070 5 2 C 1S 1.12397 6 1PX 0.98517 7 1PY 1.08813 8 1PZ 1.07115 9 3 H 1S 0.86249 10 4 H 1S 0.85080 11 5 H 1S 0.86534 12 6 C 1S 1.10057 13 1PX 1.00957 14 1PY 0.99307 15 1PZ 1.05070 16 7 C 1S 1.12397 17 1PX 0.98519 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86250 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02283 25 1PY 1.02275 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02287 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153916 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268425 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862494 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862498 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280339 0.000000 0.000000 15 H 0.000000 0.000000 0.856148 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.153916 2 C -0.268425 3 H 0.137506 4 H 0.149200 5 H 0.134660 6 C -0.153905 7 C -0.268442 8 H 0.137502 9 H 0.134658 10 H 0.149204 11 C -0.280309 12 H 0.137447 13 H 0.143855 14 C -0.280339 15 H 0.143852 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C 0.015435 6 C -0.016403 7 C 0.015420 11 C 0.000994 14 C 0.000964 APT charges: 1 1 C -0.194398 2 C -0.219688 3 H 0.154272 4 H 0.122223 5 H 0.154910 6 C -0.194351 7 C -0.219730 8 H 0.154275 9 H 0.154920 10 H 0.122222 11 C -0.303731 12 H 0.150685 13 H 0.135696 14 C -0.303773 15 H 0.135699 16 H 0.150696 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040127 2 C 0.057445 6 C -0.040076 7 C 0.057412 11 C -0.017351 14 C -0.017378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= 0.0001 Z= 0.1478 Tot= 0.5520 N-N= 1.440478400201D+02 E-N=-2.461456786320D+02 KE=-2.102708253046D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075212 2 O -0.952665 -0.971430 3 O -0.926212 -0.941258 4 O -0.805962 -0.818325 5 O -0.751842 -0.777568 6 O -0.656491 -0.680202 7 O -0.619264 -0.613092 8 O -0.588255 -0.586488 9 O -0.530471 -0.499586 10 O -0.512344 -0.489807 11 O -0.501742 -0.505149 12 O -0.462299 -0.453830 13 O -0.461047 -0.480587 14 O -0.440217 -0.447708 15 O -0.429248 -0.457707 16 O -0.327549 -0.360863 17 O -0.325325 -0.354727 18 V 0.017326 -0.260067 19 V 0.030664 -0.254564 20 V 0.098264 -0.218327 21 V 0.184949 -0.168036 22 V 0.193657 -0.188131 23 V 0.209696 -0.151704 24 V 0.210096 -0.237066 25 V 0.216293 -0.211600 26 V 0.218227 -0.178894 27 V 0.224919 -0.243711 28 V 0.229011 -0.244548 29 V 0.234955 -0.245861 30 V 0.238253 -0.189013 31 V 0.239728 -0.207084 32 V 0.244453 -0.201747 33 V 0.244614 -0.228609 34 V 0.249276 -0.209638 Total kinetic energy from orbitals=-2.102708253046D+01 Exact polarizability: 62.765 -0.002 67.154 6.710 0.002 33.561 Approx polarizability: 52.483 -0.003 60.148 7.639 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 --- -948.9450 -1.3453 -0.8819 -0.1374 -0.0063 3.2545 Low frequencies --- 3.8729 145.0769 200.5460 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5123061 4.9019832 3.6308991 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 -- -948.9450 145.0769 200.5460 Red. masses -- 6.8315 2.0453 4.7284 Frc consts -- 3.6245 0.0254 0.1120 IR Inten -- 15.7284 0.5779 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 2 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.11 3 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 4 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 5 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 8 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 9 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 10 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -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 -0.29 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3337 355.1025 406.9019 Red. masses -- 2.6565 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4118 0.6346 1.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 2 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 3 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 4 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 8 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 9 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 10 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 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 -- 467.4432 592.4366 662.0717 Red. masses -- 3.6322 2.3567 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5562 3.2352 6.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 2 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 3 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 4 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 5 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 8 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 9 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 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 0.08 -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 -- 712.9938 796.8203 863.1883 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7676 0.0022 9.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 2 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 3 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 4 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 5 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 9 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9596 924.2066 927.0340 Red. masses -- 1.2698 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9251 26.7557 0.8809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 2 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 3 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 4 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 9 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 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 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6967 973.5276 1035.6234 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4563 2.0793 0.7659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 2 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 3 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 4 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 5 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 8 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 9 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -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 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8554 1092.2999 1092.6855 Red. masses -- 1.4823 1.2135 1.3313 Frc consts -- 0.9590 0.8531 0.9365 IR Inten -- 10.1443 111.2157 2.1972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 0.02 0.00 2 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.03 3 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 4 1 0.15 -0.31 0.10 0.34 0.06 -0.12 0.31 0.13 -0.14 5 1 -0.39 0.05 -0.28 0.27 0.04 -0.15 0.31 0.03 -0.09 6 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.01 7 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 8 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 9 1 0.39 0.05 0.28 0.24 -0.04 -0.15 -0.33 0.03 0.10 10 1 -0.15 -0.31 -0.10 0.32 -0.05 -0.11 -0.34 0.14 0.15 11 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.29 -0.07 -0.15 -0.28 0.09 0.14 13 1 -0.20 0.04 0.05 0.35 -0.08 -0.10 -0.36 0.01 0.07 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 15 1 0.20 0.04 -0.05 0.38 0.08 -0.11 0.33 0.01 -0.06 16 1 0.13 0.02 -0.08 0.32 0.08 -0.16 0.25 0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4228 1176.4493 1247.8449 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3245 3.2350 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 2 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 3 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 4 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 5 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 8 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 9 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 10 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 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 -- 1298.0817 1306.1304 1324.1648 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1900 0.3245 23.8945 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 4 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 5 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 9 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 10 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2395 1388.7116 1443.9521 Red. masses -- 1.1035 2.1699 3.8999 Frc consts -- 1.1471 2.4656 4.7908 IR Inten -- 9.6664 15.5356 1.3760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 2 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 3 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 4 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 5 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 6 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.21 -0.04 7 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 8 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 9 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 10 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -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 -0.06 -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 -- 1605.8859 1609.7135 2704.6635 Red. masses -- 8.9511 7.0482 1.0872 Frc consts -- 13.6006 10.7603 4.6858 IR Inten -- 1.5994 0.1672 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 2 6 -0.12 0.15 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 3 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 4 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 5 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 7 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 8 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 9 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 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 -- 2708.6935 2711.7356 2735.7888 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4581 10.0070 86.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 3 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 4 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 5 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 8 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 9 1 -0.05 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 10 1 0.18 -0.16 0.53 -0.16 0.16 -0.48 -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 0.01 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.04 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0799 2758.4277 2762.5821 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8950 90.7252 28.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 3 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 4 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 5 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 6 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 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 0.19 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7495 2771.6614 2774.1284 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.1549 24.7309 140.8730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 3 1 0.34 0.29 0.42 0.04 0.03 0.05 -0.04 -0.03 -0.05 4 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 5 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 8 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 9 1 0.01 0.10 -0.01 -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 0.18 11 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 0.04 0.11 0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 -- 410.24201 466.78549 734.89881 X 0.99964 -0.00013 0.02685 Y 0.00013 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 0.11786 Rotational constants (GHZ): 4.39921 3.86632 2.45577 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.3 (Joules/Mol) 81.09376 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.54 391.83 510.91 585.44 (Kelvin) 672.55 852.38 952.57 1025.84 1146.45 1241.93 1291.96 1329.73 1333.79 1373.59 1400.69 1490.03 1507.63 1571.57 1572.13 1629.30 1692.65 1795.37 1867.65 1879.23 1905.18 1911.04 1998.04 2077.52 2310.51 2316.02 3891.40 3897.20 3901.58 3936.18 3959.62 3968.76 3974.73 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.933 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.128979D-45 -45.889480 -105.664432 Total V=0 0.356934D+14 13.552588 31.205988 Vib (Bot) 0.328612D-58 -58.483316 -134.662811 Vib (Bot) 1 0.139962D+01 0.146010 0.336201 Vib (Bot) 2 0.994054D+00 -0.002590 -0.005963 Vib (Bot) 3 0.708803D+00 -0.149475 -0.344178 Vib (Bot) 4 0.517838D+00 -0.285806 -0.658092 Vib (Bot) 5 0.435809D+00 -0.360704 -0.830552 Vib (Bot) 6 0.361621D+00 -0.441747 -1.017160 Vib (Bot) 7 0.254002D+00 -0.595163 -1.370413 Vib (V=0) 0.909394D+01 0.958752 2.207608 Vib (V=0) 1 0.198625D+01 0.298034 0.686248 Vib (V=0) 2 0.161272D+01 0.207559 0.477922 Vib (V=0) 3 0.136741D+01 0.135899 0.312919 Vib (V=0) 4 0.121983D+01 0.086300 0.198712 Vib (V=0) 5 0.116327D+01 0.065681 0.151236 Vib (V=0) 6 0.111707D+01 0.048079 0.110705 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134289D+06 5.128039 11.807746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004936 0.000023190 0.000011362 2 6 -0.000032397 -0.000015733 0.000005489 3 1 0.000002112 0.000001177 -0.000001843 4 1 -0.000003015 -0.000003650 0.000001479 5 1 0.000013028 -0.000000377 -0.000004583 6 6 0.000005563 -0.000012932 0.000004029 7 6 -0.000011650 -0.000006590 -0.000000060 8 1 0.000000537 0.000000717 -0.000001097 9 1 -0.000000053 -0.000003190 0.000001248 10 1 0.000001999 0.000002371 0.000002559 11 6 -0.000002422 0.000022942 -0.000003649 12 1 0.000001380 -0.000000176 0.000001841 13 1 -0.000001443 -0.000001750 -0.000002144 14 6 0.000030578 -0.000007932 -0.000015812 15 1 0.000000940 0.000001014 0.000000371 16 1 -0.000010091 0.000000920 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032397 RMS 0.000009769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019336 RMS 0.000004383 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 --- -0.10202 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02799 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 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11015 0.12592 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40486 0.56159 Eigenvalues --- 0.56701 0.64384 Eigenvectors required to have negative eigenvalues: R11 R6 R14 R3 D43 1 0.59270 0.59262 -0.16025 0.15738 0.15619 D39 D21 D4 R7 R1 1 -0.15616 0.13972 -0.13968 -0.13644 -0.13642 Angle between quadratic step and forces= 70.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010074 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 0.00002 0.00000 0.00000 0.00000 2.60738 R2 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R3 2.66660 -0.00001 0.00000 0.00001 0.00001 2.66661 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R5 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R6 3.99621 -0.00001 0.00000 0.00005 0.00005 3.99626 R7 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R10 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R11 3.99608 -0.00001 0.00000 0.00018 0.00018 3.99626 R12 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R13 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R14 2.61116 0.00001 0.00000 -0.00001 -0.00001 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A2 2.10680 0.00000 0.00000 0.00004 0.00004 2.10684 A3 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A4 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A5 2.11119 0.00000 0.00000 -0.00007 -0.00007 2.11113 A6 1.74396 0.00000 0.00000 0.00004 0.00004 1.74401 A7 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A8 1.52561 0.00000 0.00000 -0.00023 -0.00023 1.52537 A9 1.78106 0.00001 0.00000 0.00028 0.00028 1.78134 A10 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A11 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A14 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A15 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A16 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A17 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A18 1.52542 0.00000 0.00000 -0.00005 -0.00005 1.52537 A19 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A20 1.57213 0.00000 0.00000 -0.00005 -0.00005 1.57209 A21 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A26 1.57223 0.00000 0.00000 -0.00015 -0.00015 1.57209 A27 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A28 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A30 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 D1 -2.73950 0.00000 0.00000 -0.00003 -0.00003 -2.73953 D2 -0.01205 -0.00001 0.00000 -0.00014 -0.00014 -0.01219 D3 1.91850 0.00001 0.00000 0.00021 0.00021 1.91871 D4 0.58434 0.00000 0.00000 -0.00009 -0.00009 0.58425 D5 -2.97139 -0.00001 0.00000 -0.00020 -0.00020 -2.97159 D6 -1.04084 0.00000 0.00000 0.00015 0.00015 -1.04069 D7 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D8 2.96267 0.00000 0.00000 -0.00006 -0.00006 2.96261 D9 -2.96243 0.00000 0.00000 -0.00018 -0.00018 -2.96261 D10 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D11 0.90899 0.00000 0.00000 -0.00017 -0.00017 0.90882 D12 -1.23536 0.00000 0.00000 -0.00013 -0.00013 -1.23549 D13 3.05460 0.00000 0.00000 -0.00015 -0.00015 3.05445 D14 -1.21690 0.00000 0.00000 -0.00019 -0.00019 -1.21709 D15 2.92194 0.00000 0.00000 -0.00015 -0.00015 2.92179 D16 0.92871 0.00000 0.00000 -0.00017 -0.00017 0.92854 D17 3.08797 0.00000 0.00000 -0.00012 -0.00012 3.08785 D18 0.94362 0.00000 0.00000 -0.00008 -0.00008 0.94354 D19 -1.04960 0.00000 0.00000 -0.00010 -0.00010 -1.04971 D20 2.97161 0.00000 0.00000 -0.00002 -0.00002 2.97159 D21 -0.58437 0.00000 0.00000 0.00012 0.00012 -0.58425 D22 1.04063 0.00000 0.00000 0.00006 0.00006 1.04069 D23 0.01227 0.00000 0.00000 -0.00008 -0.00008 0.01219 D24 2.73947 0.00000 0.00000 0.00006 0.00006 2.73953 D25 -1.91871 0.00000 0.00000 -0.00001 -0.00001 -1.91871 D26 -3.05439 0.00000 0.00000 -0.00005 -0.00005 -3.05445 D27 1.23555 0.00000 0.00000 -0.00006 -0.00006 1.23549 D28 -0.90877 0.00000 0.00000 -0.00005 -0.00005 -0.90882 D29 1.04975 0.00000 0.00000 -0.00004 -0.00004 1.04971 D30 -0.94349 0.00000 0.00000 -0.00004 -0.00004 -0.94354 D31 -3.08781 0.00000 0.00000 -0.00004 -0.00004 -3.08785 D32 -0.92849 0.00000 0.00000 -0.00004 -0.00004 -0.92854 D33 -2.92174 0.00000 0.00000 -0.00005 -0.00005 -2.92179 D34 1.21713 0.00000 0.00000 -0.00005 -0.00005 1.21709 D35 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D36 1.78850 0.00000 0.00000 -0.00003 -0.00003 1.78847 D37 -1.78034 -0.00001 0.00000 -0.00009 -0.00009 -1.78043 D38 1.78040 0.00000 0.00000 0.00002 0.00002 1.78043 D39 -2.71418 0.00000 0.00000 -0.00011 -0.00011 -2.71429 D40 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D41 -1.78865 0.00000 0.00000 0.00018 0.00018 -1.78847 D42 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D43 2.71430 0.00000 0.00000 -0.00001 -0.00001 2.71429 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-6.051970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,11) 2.1146 -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) 1.3818 -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) 120.1418 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.7106 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3429 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7619 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.9624 -DE/DX = 0.0 ! ! A6 A(1,2,14) 99.9218 -DE/DX = 0.0 ! ! A7 A(4,2,5) 113.3681 -DE/DX = 0.0 ! ! A8 A(4,2,14) 87.4108 -DE/DX = 0.0 ! ! A9 A(5,2,14) 102.0474 -DE/DX = 0.0 ! ! A10 A(1,6,7) 120.7115 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.3425 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A13 A(6,7,9) 120.9579 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.7644 -DE/DX = 0.0 ! ! A15 A(6,7,11) 99.9252 -DE/DX = 0.0 ! ! A16 A(9,7,10) 113.3654 -DE/DX = 0.0 ! ! A17 A(9,7,11) 102.0666 -DE/DX = 0.0 ! ! A18 A(10,7,11) 87.4003 -DE/DX = 0.0 ! ! A19 A(7,11,12) 89.6133 -DE/DX = 0.0 ! ! A20 A(7,11,13) 90.0765 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.8908 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2043 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6484 -DE/DX = 0.0 ! ! A25 A(2,14,11) 109.8829 -DE/DX = 0.0 ! ! A26 A(2,14,15) 90.0823 -DE/DX = 0.0 ! ! A27 A(2,14,16) 89.6037 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6498 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9044 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2033 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -156.962 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.6904 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) 109.9221 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 33.4803 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -170.2482 -DE/DX = 0.0 ! ! D6 D(6,1,2,14) -59.6357 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.007 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7487 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7347 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.007 -DE/DX = 0.0 ! ! D11 D(1,2,14,11) 52.0813 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) -70.7812 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) 175.0155 -DE/DX = 0.0 ! ! D14 D(4,2,14,11) -69.723 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) 167.4146 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 53.2113 -DE/DX = 0.0 ! ! D17 D(5,2,14,11) 176.9278 -DE/DX = 0.0 ! ! D18 D(5,2,14,15) 54.0654 -DE/DX = 0.0 ! ! D19 D(5,2,14,16) -60.1379 -DE/DX = 0.0 ! ! D20 D(1,6,7,9) 170.2608 -DE/DX = 0.0 ! ! D21 D(1,6,7,10) -33.4821 -DE/DX = 0.0 ! ! D22 D(1,6,7,11) 59.6239 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.7031 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 156.9602 -DE/DX = 0.0 ! ! D25 D(8,6,7,11) -109.9339 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -175.0039 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 70.7917 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -52.0686 -DE/DX = 0.0 ! ! D29 D(9,7,11,12) 60.1461 -DE/DX = 0.0 ! ! D30 D(9,7,11,13) -54.0582 -DE/DX = 0.0 ! ! D31 D(9,7,11,14) -176.9185 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) -53.1988 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -167.4031 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) 69.7365 -DE/DX = 0.0 ! ! D35 D(7,11,14,2) -0.0058 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 102.4733 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) -102.0059 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 102.0097 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5113 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0096 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -102.4822 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0032 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 12:42:45 2017.